Stage_1/0.005_-e4 OUTCAR.out output for 742: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738

Status: finished
 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 2025.06.30  19:31:24
 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 = MT  amorphous(poly(oxydiphenylene_pyromellitide)) from job 738
   PREC = Normal
   ENCUT = 400.000
   IBRION = 2
   NSW = 100
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 60
   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 = 0.77 0.75 0.73 0.32
   NPAR = 4

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 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
 
 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 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
 
 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
 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         = 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
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0288 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0736 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: MT  amorphous(poly(oxydiphenylene_pyrome
  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  0.935  0.445  0.881- 122 1.23 111 1.39   2 1.48
   2  0.022  0.497  0.925-   8 1.39   3 1.40   1 1.48
   3  0.029  0.591  0.882-   5 1.39   2 1.40   4 1.50
   4  0.948  0.600  0.806- 123 1.23 111 1.40   3 1.50
   5  0.097  0.661  0.915- 146 1.09   3 1.39   6 1.39
   6  0.157  0.630  0.993-   5 1.39   7 1.40  10 1.48
   7  0.152  0.535  0.034-   8 1.39   6 1.40   9 1.49
   8  0.084  0.464  0.001- 147 1.09   7 1.39   2 1.39
   9  0.215  0.532  0.124- 124 1.22 112 1.42   7 1.49
  10  0.224  0.692  0.055- 125 1.22 112 1.43   6 1.48
  11  0.272  0.673  0.231-  12 1.39  16 1.40 112 1.42
  12  0.341  0.749  0.241- 148 1.09  11 1.39  13 1.39
  13  0.347  0.802  0.330- 149 1.09  12 1.39  14 1.39
  14  0.284  0.777  0.408- 121 1.37  13 1.39  15 1.40
  15  0.215  0.700  0.398- 150 1.09  16 1.38  14 1.40
  16  0.209  0.648  0.310- 151 1.09  15 1.38  11 1.40
  17  0.331  0.911  0.521-  22 1.39 121 1.39  18 1.39
  18  0.435  0.918  0.523- 152 1.09  19 1.39  17 1.39
  19  0.478  0.002  0.566- 153 1.09  18 1.39  20 1.39
  20  0.418  0.077  0.605-  19 1.39  21 1.40 113 1.42
  21  0.314  0.070  0.599- 154 1.09  22 1.38  20 1.40
  22  0.272  0.987  0.557- 155 1.09  21 1.38  17 1.39
  23  0.533  0.153  0.731- 127 1.22 113 1.42  24 1.49
  24  0.542  0.255  0.773-  30 1.39  25 1.40  23 1.49
  25  0.471  0.315  0.728-  27 1.39  24 1.40  26 1.48
  26  0.420  0.256  0.651- 128 1.22 113 1.41  25 1.48
  27  0.455  0.414  0.754- 156 1.09  28 1.39  25 1.39
  28  0.520  0.450  0.826-  27 1.39  29 1.40  32 1.48
  29  0.593  0.390  0.869-  30 1.39  28 1.40  31 1.48
  30  0.606  0.290  0.846- 157 1.09  29 1.39  24 1.39
  31  0.656  0.453  0.933- 129 1.22 114 1.42  29 1.48
  32  0.534  0.553  0.862- 130 1.22 114 1.42  28 1.48
  33  0.688  0.636  0.932-  34 1.40  38 1.41 114 1.42
  34  0.762  0.631  0.004- 158 1.09  35 1.39  33 1.40
  35  0.836  0.703  0.006- 159 1.09  34 1.39  36 1.40
  36  0.833  0.782  0.939-  37 1.39  35 1.40 126 1.40
  37  0.756  0.790  0.870- 160 1.09  38 1.39  36 1.39
  38  0.684  0.716  0.866- 161 1.09  37 1.39  33 1.41
  39  0.934  0.889  0.032- 126 1.39  44 1.40  40 1.40
  40  0.033  0.899  0.059- 162 1.09  39 1.40  41 1.40
  41  0.057  0.928  0.156- 163 1.09  42 1.39  40 1.40
  42  0.981  0.950  0.222-  41 1.39  43 1.40 115 1.43
  43  0.881  0.948  0.191- 164 1.09  44 1.38  42 1.40
  44  0.858  0.917  0.096- 165 1.09  43 1.38  39 1.40
  45  0.932  0.914  0.393- 132 1.22 115 1.41  46 1.46
  46  0.936  0.967  0.488-  52 1.39  47 1.40  45 1.46
  47  0.014  0.036  0.483-  49 1.39  46 1.40  48 1.51
  48  0.050  0.040  0.377- 133 1.22 115 1.42  47 1.51
  49  0.045  0.087  0.567- 166 1.09  47 1.39  50 1.40
  50  0.989  0.072  0.652-  51 1.39  49 1.40  54 1.52
  51  0.902  0.015  0.651-  52 1.39  50 1.39  53 1.47
  52  0.875  0.957  0.570- 167 1.09  46 1.39  51 1.39
  53  0.851  0.023  0.747- 134 1.23 116 1.39  51 1.47
  54  0.004  0.111  0.757- 136 1.43 116 1.49  50 1.52  84 1.58
  55  0.885  0.109  0.907-  60 1.41  56 1.41 116 1.42
  56  0.785  0.110  0.937- 168 1.09  57 1.39  55 1.41
  57  0.758  0.143  0.031- 169 1.09  56 1.39  58 1.39
  58  0.830  0.178  0.097- 131 1.39  57 1.39  59 1.40
  59  0.930  0.175  0.069- 170 1.09  60 1.39  58 1.40
  60  0.958  0.141  0.976- 171 1.09  59 1.39  55 1.41
  61  0.727  0.251  0.227- 131 1.38  62 1.40  66 1.40
  62  0.656  0.299  0.168- 172 1.09  63 1.40  61 1.40
  63  0.577  0.350  0.212- 173 1.09  64 1.39  62 1.40
  64  0.567  0.353  0.315-  63 1.39  65 1.40 117 1.43
  65  0.638  0.304  0.374- 174 1.09  66 1.39  64 1.40
  66  0.716  0.253  0.331- 175 1.09  65 1.39  61 1.40
  67  0.402  0.399  0.401- 137 1.21 117 1.43  68 1.51
  68  0.381  0.484  0.472-  74 1.39  69 1.40  67 1.51
  69  0.464  0.547  0.471-  71 1.39  68 1.40  70 1.48
  70  0.534  0.511  0.395- 138 1.22 117 1.40  69 1.48
  71  0.475  0.627  0.535- 176 1.09  72 1.39  69 1.39
  72  0.395  0.643  0.599-  71 1.39  73 1.40  76 1.48
  73  0.309  0.585  0.596-  74 1.39  72 1.40  75 1.49
  74  0.300  0.503  0.533- 177 1.09  73 1.39  68 1.39
  75  0.235  0.631  0.664- 139 1.23 118 1.42  73 1.49
  76  0.381  0.724  0.672- 140 1.22 118 1.43  72 1.48
  77  0.227  0.801  0.744-  78 1.40  82 1.40 118 1.43
  78  0.126  0.812  0.723- 178 1.09  79 1.39  77 1.40
  79  0.076  0.899  0.750- 179 1.08  78 1.39  80 1.40
  80  0.129  0.979  0.790-  79 1.40 136 1.40  81 1.40
  81  0.227  0.965  0.818- 180 1.09  82 1.39  80 1.40
  82  0.276  0.876  0.797- 181 1.09  81 1.39  77 1.40
  83  0.111  0.271  0.747- 135 1.24  88 1.46  84 1.52
  84  0.007  0.228  0.758- 182 1.10  85 1.50  83 1.52  54 1.58
  85  0.933  0.267  0.684- 183 1.09  86 1.36  84 1.50
  86  0.963  0.320  0.604-  85 1.36 119 1.42  87 1.45
  87  0.067  0.336  0.584- 184 1.09  88 1.35  86 1.45
  88  0.138  0.311  0.650- 185 1.09  87 1.35  83 1.46
  89  0.822  0.436  0.589- 142 1.23 119 1.41  90 1.47
  90  0.807  0.519  0.521-  96 1.39  91 1.40  89 1.47
  91  0.855  0.498  0.431-  93 1.40  90 1.40  92 1.49
  92  0.913  0.406  0.445- 143 1.22 119 1.44  91 1.49
  93  0.846  0.560  0.348- 186 1.09  94 1.39  91 1.40
  94  0.789  0.645  0.364-  93 1.39  95 1.40  98 1.49
  95  0.751  0.669  0.457-  96 1.39  94 1.40  97 1.48
  96  0.756  0.607  0.539- 187 1.09  90 1.39  95 1.39
  97  0.693  0.762  0.448- 144 1.23 120 1.40  95 1.48
  98  0.750  0.718  0.291- 145 1.22 120 1.41  94 1.49
  99  0.640  0.868  0.308- 104 1.40 100 1.40 120 1.42
 100  0.581  0.860  0.223- 188 1.09 101 1.40  99 1.40
 101  0.522  0.939  0.192- 189 1.09 100 1.40 102 1.40
 102  0.522  0.027  0.248- 141 1.37 103 1.40 101 1.40
 103  0.584  0.037  0.330- 190 1.09 104 1.38 102 1.40
 104  0.643  0.958  0.360- 191 1.09 103 1.38  99 1.40
 105  0.414  0.128  0.144- 141 1.38 110 1.40 106 1.40
 106  0.326  0.182  0.152- 192 1.09 107 1.39 105 1.40
 107  0.279  0.213  0.066- 193 1.09 106 1.39 108 1.40
 108  0.318  0.189  0.972- 197 1.09 109 1.39 107 1.40
 109  0.406  0.135  0.966- 194 1.09 108 1.39 110 1.40
 110  0.455  0.105  0.052- 195 1.09 105 1.40 109 1.40
 111  0.895  0.511  0.813- 196 1.02   1 1.39   4 1.40
 112  0.252  0.630  0.136-   9 1.42  11 1.42  10 1.43
 113  0.459  0.160  0.656-  26 1.41  20 1.42  23 1.42
 114  0.624  0.552  0.918-  32 1.42  31 1.42  33 1.42
 115  0.994  0.966  0.326-  45 1.41  48 1.42  42 1.43
 116  0.912  0.078  0.809-  53 1.39  55 1.42  54 1.49
 117  0.499  0.418  0.363-  70 1.40  67 1.43  64 1.43
 118  0.280  0.718  0.704-  75 1.42  77 1.43  76 1.43
 119  0.894  0.374  0.545-  89 1.41  86 1.42  92 1.44
 120  0.691  0.785  0.346-  97 1.40  98 1.41  99 1.42
 121  0.281  0.824  0.499-  14 1.37  17 1.39
 122  0.904  0.362  0.899-   1 1.23
 123  0.930  0.667  0.748-   4 1.23
 124  0.230  0.463  0.181-   9 1.22
 125  0.247  0.779  0.045-  10 1.22
 126  0.910  0.852  0.938-  39 1.39  36 1.40
 127  0.576  0.078  0.756-  23 1.22
 128  0.356  0.284  0.592-  26 1.22
 129  0.725  0.426  0.986-  31 1.22
 130  0.481  0.625  0.846-  32 1.22
 131  0.812  0.206  0.194-  61 1.38  58 1.39
 132  0.887  0.838  0.375-  45 1.22
 133  0.112  0.094  0.340-  48 1.22
 134  0.768  0.988  0.765-  53 1.23
 135  0.167  0.276  0.819-  83 1.24
 136  0.092  0.075  0.805-  80 1.40  54 1.43
 137  0.350  0.329  0.380-  67 1.21
 138  0.607  0.553  0.362-  70 1.22
 139  0.151  0.601  0.679-  75 1.23
 140  0.441  0.787  0.697-  76 1.22
 141  0.460  0.107  0.234- 102 1.37 105 1.38
 142  0.781  0.421  0.669-  89 1.23
 143  0.969  0.364  0.387-  92 1.22
 144  0.652  0.808  0.515-  97 1.23
 145  0.760  0.719  0.202-  98 1.22
 146  0.100  0.736  0.885-   5 1.09
 147  0.077  0.391  0.035-   8 1.09
 148  0.388  0.769  0.179-  12 1.09
 149  0.400  0.863  0.337-  13 1.09
 150  0.165  0.684  0.460-  15 1.09
 151  0.154  0.589  0.301-  16 1.09
 152  0.482  0.859  0.497-  18 1.09
 153  0.558  0.007  0.572-  19 1.09
 154  0.268  0.128  0.631-  21 1.09
 155  0.192  0.976  0.556-  22 1.09
 156  0.399  0.460  0.719-  27 1.09
 157  0.664  0.245  0.880-  30 1.09
 158  0.764  0.571  0.058-  34 1.09
 159  0.893  0.700  0.063-  35 1.09
 160  0.753  0.853  0.820-  37 1.09
 161  0.624  0.723  0.812-  38 1.09
 162  0.093  0.879  0.008-  40 1.09
 163  0.134  0.931  0.180-  41 1.09
 164  0.822  0.970  0.241-  43 1.09
 165  0.781  0.911  0.073-  44 1.09
 166  0.110  0.136  0.565-  49 1.09
 167  0.811  0.907  0.572-  52 1.09
 168  0.728  0.083  0.886-  56 1.09
 169  0.680  0.140  0.053-  57 1.09
 170  0.986  0.199  0.122-  59 1.09
 171  0.036  0.138  0.957-  60 1.09
 172  0.666  0.302  0.088-  62 1.09
 173  0.524  0.389  0.165-  63 1.09
 174  0.631  0.307  0.455-  65 1.09
 175  0.772  0.215  0.377-  66 1.09
 176  0.539  0.676  0.536-  71 1.09
 177  0.234  0.457  0.532-  74 1.09
 178  0.083  0.753  0.689-  78 1.09
 179  0.997  0.901  0.738-  79 1.08
 180  0.267  0.024  0.857-  81 1.09
 181  0.353  0.867  0.819-  82 1.09
 182  0.982  0.250  0.833-  84 1.10
 183  0.854  0.254  0.699-  85 1.09
 184  0.088  0.372  0.514-  87 1.09
 185  0.216  0.327  0.637-  88 1.09
 186  0.878  0.541  0.276-  93 1.09
 187  0.723  0.625  0.610-  96 1.09
 188  0.579  0.790  0.182- 100 1.09
 189  0.473  0.931  0.128- 101 1.09
 190  0.583  0.106  0.372- 103 1.09
 191  0.690  0.965  0.425- 104 1.09
 192  0.297  0.201  0.226- 106 1.09
 193  0.210  0.256  0.071- 107 1.09
 194  0.437  0.114  0.895- 109 1.09
 195  0.525  0.064  0.046- 110 1.09
 196  0.837  0.492  0.768- 111 1.02
 197  0.279  0.214  0.906- 108 1.09
 
  LATTYP: Found a base centered orthorhombic cell.
 ALAT       =    19.0028758280
 B/A-ratio  =     1.0050125316
 C/A-ratio  =     0.7088789787
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  13.4707392100,  -0.0336768500)
 A2 = (   0.0000000000,  -0.0336768500,  13.4707392100)
 A3 = (  13.4707392100,   0.0000000000,   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 
 base centered 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 
 base centered 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 .


 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 :    2444.3960

  direct lattice vectors                    reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210 -0.033676850     0.000000000  0.074235440  0.000185589
     0.000000000 -0.033676850 13.470739210     0.000000000  0.000185589  0.074235440

  length of vectors
    13.470739210 13.470781306 13.470781306     0.074234976  0.074235672  0.074235672

  position of ions in fractional coordinates (direct lattice)
     0.935426460  0.444795140  0.880960490
     0.022036870  0.496575890  0.925340940
     0.028542860  0.591183580  0.882433970
     0.948328450  0.599819850  0.805937660
     0.097069380  0.661163530  0.914935660
     0.157325370  0.630232680  0.992739680
     0.151845360  0.534906930  0.034217540
     0.084451040  0.464255390  0.000978570
     0.215108740  0.532448060  0.124475840
     0.223812880  0.691737430  0.055218590
     0.271685970  0.673033510  0.230871560
     0.340969930  0.749103620  0.241371820
     0.347233470  0.801948250  0.330284710
     0.283817050  0.777092650  0.408136830
     0.214897440  0.699871260  0.398212490
     0.208834750  0.647897320  0.309917220
     0.331490950  0.910864640  0.520869890
     0.434536350  0.918442680  0.523156840
     0.477730300  0.002320700  0.565666040
     0.417599170  0.077117060  0.604737870
     0.314204110  0.070052990  0.599137800
     0.271551920  0.986757350  0.556918650
     0.533121080  0.153082990  0.730598330
     0.541851940  0.254727540  0.773099330
     0.470511740  0.315118370  0.727933620
     0.419636200  0.256014000  0.650693990
     0.455252220  0.413861080  0.754217210
     0.520143370  0.449693480  0.825895670
     0.592962030  0.389860920  0.869206250
     0.605661530  0.290092370  0.846109620
     0.656305150  0.453229350  0.932602040
     0.534420060  0.553069180  0.861918790
     0.687520410  0.635695720  0.932002740
     0.762112120  0.631264910  0.004184600
     0.835648790  0.703459810  0.006317950
     0.833323840  0.781765930  0.938857450
     0.756356930  0.789559010  0.870066680
     0.683557630  0.716431050  0.866186570
     0.933937150  0.888808300  0.031519630
     0.033375140  0.898642470  0.059351840
     0.057020940  0.928143340  0.156172610
     0.980513640  0.950305520  0.222417110
     0.881464760  0.948422180  0.190530810
     0.857782740  0.916651540  0.096085380
     0.932201430  0.914439720  0.392747500
     0.936152090  0.967462640  0.487786810
     0.014336000  0.035820470  0.482939480
     0.050096570  0.039765550  0.377137250
     0.045452160  0.087109250  0.567119580
     0.988501910  0.071776040  0.652470790
     0.902156980  0.015011310  0.650673530
     0.875011130  0.956927880  0.569834230
     0.850639500  0.022802360  0.746822100
     0.003510000  0.110848800  0.757432520
     0.885209120  0.109437590  0.906994820
     0.785034370  0.110389420  0.936549010
     0.757991490  0.143339370  0.030832660
     0.830145720  0.177816650  0.096703120
     0.929972490  0.175442980  0.068831550
     0.957610730  0.140618670  0.975568750
     0.726628660  0.251280160  0.227429310
     0.656273040  0.299112900  0.167857490
     0.577054570  0.349685460  0.211799250
     0.567448910  0.352800280  0.314738240
     0.637535150  0.303747830  0.374061260
     0.716296740  0.252893790  0.331048310
     0.401591180  0.399244680  0.401313690
     0.381199510  0.483938740  0.471708690
     0.463583390  0.547298180  0.470987030
     0.533557470  0.511040730  0.394574650
     0.474534670  0.627435680  0.535406640
     0.395167570  0.642854790  0.599234970
     0.309495970  0.584580320  0.596334200
     0.300118950  0.502699170  0.533400870
     0.235112990  0.630962330  0.663842460
     0.380515290  0.724459790  0.671656510
     0.227372240  0.800995040  0.743619090
     0.126127000  0.812432800  0.723466420
     0.076437970  0.899223730  0.749562870
     0.128666130  0.979394810  0.789663980
     0.227396570  0.964801400  0.818404180
     0.276219410  0.875951970  0.797374260
     0.110743330  0.270685840  0.746540900
     0.006848910  0.227747360  0.757740310
     0.932943180  0.266816050  0.684360540
     0.962543830  0.319792250  0.604314120
     0.067145250  0.336461030  0.583786000
     0.138067220  0.310945680  0.650132350
     0.822348440  0.435887880  0.588615100
     0.806982130  0.519445200  0.520653700
     0.854909440  0.498235380  0.430677610
     0.913401180  0.405890930  0.444636400
     0.845707560  0.559531320  0.347925080
     0.789406910  0.644653360  0.363890510
     0.750590570  0.669320160  0.456816900
     0.756338740  0.607261510  0.538592610
     0.692991430  0.761977060  0.447551200
     0.749844410  0.717647930  0.291225950
     0.639647880  0.868236890  0.307784470
     0.580671790  0.859886300  0.222766680
     0.521643110  0.939345970  0.192277480
     0.521867490  0.027413900  0.247821150
     0.584202880  0.036775300  0.330375030
     0.643165780  0.958099600  0.360015030
     0.414425320  0.128402490  0.144293630
     0.326175740  0.182404700  0.152097330
     0.278570280  0.212933160  0.065570710
     0.317623900  0.189304730  0.972349680
     0.405563970  0.134969420  0.966376350
     0.455426110  0.105013980  0.051990130
     0.895383400  0.511091910  0.812960570
     0.252251870  0.630319570  0.136282530
     0.459248280  0.159535150  0.655722400
     0.623753030  0.552495530  0.917665810
     0.993923450  0.966204920  0.326245590
     0.911808160  0.078195710  0.809400920
     0.498858600  0.418067770  0.363492960
     0.279716910  0.717623140  0.703840910
     0.894298140  0.373909040  0.544583290
     0.691179660  0.785234870  0.346394050
     0.280895110  0.823681900  0.498724040
     0.903856320  0.361523930  0.899213650
     0.930229890  0.667135860  0.747768070
     0.230064100  0.463255750  0.181150670
     0.246684830  0.778826880  0.044915340
     0.909766460  0.851875570  0.938355940
     0.576435440  0.077755880  0.755840240
     0.356082620  0.283958350  0.592120360
     0.724528030  0.426394910  0.985842800
     0.481414460  0.625021150  0.846397230
     0.811824810  0.205604990  0.194177230
     0.886928000  0.837737030  0.374858130
     0.111566840  0.094479960  0.339787860
     0.768334860  0.988341980  0.765453690
     0.167303870  0.276142410  0.818582190
     0.091566990  0.075127890  0.804754270
     0.349691070  0.328786900  0.379966300
     0.607390240  0.552513920  0.361787880
     0.150540700  0.601268700  0.679498110
     0.440902760  0.786730420  0.696960290
     0.460335110  0.106959590  0.233621940
     0.781218920  0.420577610  0.668682600
     0.969249210  0.364177920  0.387004470
     0.651719120  0.807844540  0.514726350
     0.760326950  0.719033330  0.201564200
     0.100198120  0.735980160  0.884711290
     0.077361050  0.391016900  0.034632100
     0.388166380  0.769238430  0.179012880
     0.399735750  0.862967100  0.337351400
     0.164562970  0.683717240  0.459501430
     0.153899070  0.589151130  0.301317750
     0.482300720  0.858624000  0.497452090
     0.558189460  0.006542720  0.572069430
     0.267888700  0.128127370  0.630739600
     0.191575650  0.976131640  0.556387250
     0.398608730  0.459749790  0.719272960
     0.663502030  0.244950290  0.880256660
     0.763802180  0.571151240  0.057726400
     0.893239600  0.700128360  0.062958620
     0.753049690  0.852623370  0.819690590
     0.623907990  0.723104980  0.811996790
     0.092547830  0.879436420  0.007624790
     0.134382850  0.930625780  0.179849120
     0.822258040  0.970069250  0.241233740
     0.780609860  0.911442280  0.072558010
     0.109553160  0.136289380  0.564820430
     0.810952380  0.907335760  0.572150930
     0.728127050  0.082784630  0.886285790
     0.680237480  0.140436120  0.052855400
     0.986289760  0.199109020  0.121996670
     0.036113280  0.137858710  0.956585530
     0.665992690  0.301958100  0.087833480
     0.523818380  0.389416170  0.165449260
     0.630889070  0.307303990  0.454807200
     0.771884250  0.215431780  0.376513710
     0.539407070  0.675759580  0.536016010
     0.233698930  0.456811990  0.532070360
     0.083457010  0.752968770  0.689494000
     0.997065350  0.900882520  0.737673220
     0.266624260  0.024349220  0.856680240
     0.353409830  0.867175770  0.819042520
     0.982073180  0.249930000  0.832661710
     0.854476090  0.254399060  0.699423210
     0.087517010  0.371953690  0.513942920
     0.216214720  0.326991120  0.636903460
     0.878043410  0.541056160  0.276070660
     0.722834710  0.625468730  0.609963470
     0.579165000  0.790215960  0.181687480
     0.472976030  0.930832920  0.128280920
     0.583092930  0.106244420  0.371513230
     0.689997870  0.965137500  0.425440940
     0.297294360  0.200712320  0.225500240
     0.210241730  0.256036790  0.071272400
     0.436647100  0.114410140  0.894527590
     0.524948360  0.064130360  0.046266290
     0.837135350  0.492384710  0.767742270
     0.279173730  0.213553560  0.905582140

  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
               166         166
               167         167
               168         168
               169         169
               170         170
               171         171
               172         172
               173         173
               174         174
               175         175
               176         176
               177         177
               178         178
               179         179
               180         180
               181         181
               182         182
               183         183
               184         184
               185         185
               186         186
               187         187
               188         188
               189         189
               190         190
               191         191
               192         192
               193         193
               194         194
               195         195
               196         196
               197         197

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

 
 
 KPOINTS: Automatic mesh                          

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.074234976  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.074235440  0.000185589     0.000000000  1.000000000  0.000000000
     0.000000000  0.000185589  0.074235440     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.074234976  0.074235672  0.074235672

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    448
   number of dos      NEDOS =    301   number of ions     NIONS =    197
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 343000
   max r-space proj   IRMAX =   2682   max aug-charges    IRDMAX=   2020
   dimension x,y,z NGX =    70 NGY =   70 NGZ =   70
   dimension x,y,z NGXF=   140 NGYF=  140 NGZF=  140
   support grid    NGXF=   140 NGYF=  140 NGZF=  140
   ions per type =             110  10  25  52
   NGX,Y,Z   is equivalent  to a cutoff of   8.64,  8.64,  8.64 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.28, 17.28, 17.28 a.u.

 SYSTEM =  MT  amorphous(poly(oxydiphenylene_pyrome
 POSCAR =  MT  amorphous(poly(oxydiphenylene_pyrome

 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.  21.97 21.97 21.97*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   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
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    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=  -0.415E-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 =  12.01 14.00 16.00  1.00
  Ionic Valenz
   ZVAL   =   4.00  5.00  6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =   0.77  0.75  0.73  0.32
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     692.0000    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 =  0.56E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.41        83.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.074945  2.031352 15.721631  1.155507
  Thomas-Fermi vector in A             =   2.210788
 
 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
 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          102
 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 :     2444.40
      direct lattice vectors                 reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210 -0.033676850     0.000000000  0.074235440  0.000185589
     0.000000000 -0.033676850 13.470739210     0.000000000  0.000185589  0.074235440

  length of vectors
    13.470739210 13.470781306 13.470781306     0.074234976  0.074235672  0.074235672


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.93542646  0.44479514  0.88096049
   0.02203687  0.49657589  0.92534094
   0.02854286  0.59118358  0.88243397
   0.94832845  0.59981985  0.80593766
   0.09706938  0.66116353  0.91493566
   0.15732537  0.63023268  0.99273968
   0.15184536  0.53490693  0.03421754
   0.08445104  0.46425539  0.00097857
   0.21510874  0.53244806  0.12447584
   0.22381288  0.69173743  0.05521859
   0.27168597  0.67303351  0.23087156
   0.34096993  0.74910362  0.24137182
   0.34723347  0.80194825  0.33028471
   0.28381705  0.77709265  0.40813683
   0.21489744  0.69987126  0.39821249
   0.20883475  0.64789732  0.30991722
   0.33149095  0.91086464  0.52086989
   0.43453635  0.91844268  0.52315684
   0.47773030  0.00232070  0.56566604
   0.41759917  0.07711706  0.60473787
   0.31420411  0.07005299  0.59913780
   0.27155192  0.98675735  0.55691865
   0.53312108  0.15308299  0.73059833
   0.54185194  0.25472754  0.77309933
   0.47051174  0.31511837  0.72793362
   0.41963620  0.25601400  0.65069399
   0.45525222  0.41386108  0.75421721
   0.52014337  0.44969348  0.82589567
   0.59296203  0.38986092  0.86920625
   0.60566153  0.29009237  0.84610962
   0.65630515  0.45322935  0.93260204
   0.53442006  0.55306918  0.86191879
   0.68752041  0.63569572  0.93200274
   0.76211212  0.63126491  0.00418460
   0.83564879  0.70345981  0.00631795
   0.83332384  0.78176593  0.93885745
   0.75635693  0.78955901  0.87006668
   0.68355763  0.71643105  0.86618657
   0.93393715  0.88880830  0.03151963
   0.03337514  0.89864247  0.05935184
   0.05702094  0.92814334  0.15617261
   0.98051364  0.95030552  0.22241711
   0.88146476  0.94842218  0.19053081
   0.85778274  0.91665154  0.09608538
   0.93220143  0.91443972  0.39274750
   0.93615209  0.96746264  0.48778681
   0.01433600  0.03582047  0.48293948
   0.05009657  0.03976555  0.37713725
   0.04545216  0.08710925  0.56711958
   0.98850191  0.07177604  0.65247079
   0.90215698  0.01501131  0.65067353
   0.87501113  0.95692788  0.56983423
   0.85063950  0.02280236  0.74682210
   0.00351000  0.11084880  0.75743252
   0.88520912  0.10943759  0.90699482
   0.78503437  0.11038942  0.93654901
   0.75799149  0.14333937  0.03083266
   0.83014572  0.17781665  0.09670312
   0.92997249  0.17544298  0.06883155
   0.95761073  0.14061867  0.97556875
   0.72662866  0.25128016  0.22742931
   0.65627304  0.29911290  0.16785749
   0.57705457  0.34968546  0.21179925
   0.56744891  0.35280028  0.31473824
   0.63753515  0.30374783  0.37406126
   0.71629674  0.25289379  0.33104831
   0.40159118  0.39924468  0.40131369
   0.38119951  0.48393874  0.47170869
   0.46358339  0.54729818  0.47098703
   0.53355747  0.51104073  0.39457465
   0.47453467  0.62743568  0.53540664
   0.39516757  0.64285479  0.59923497
   0.30949597  0.58458032  0.59633420
   0.30011895  0.50269917  0.53340087
   0.23511299  0.63096233  0.66384246
   0.38051529  0.72445979  0.67165651
   0.22737224  0.80099504  0.74361909
   0.12612700  0.81243280  0.72346642
   0.07643797  0.89922373  0.74956287
   0.12866613  0.97939481  0.78966398
   0.22739657  0.96480140  0.81840418
   0.27621941  0.87595197  0.79737426
   0.11074333  0.27068584  0.74654090
   0.00684891  0.22774736  0.75774031
   0.93294318  0.26681605  0.68436054
   0.96254383  0.31979225  0.60431412
   0.06714525  0.33646103  0.58378600
   0.13806722  0.31094568  0.65013235
   0.82234844  0.43588788  0.58861510
   0.80698213  0.51944520  0.52065370
   0.85490944  0.49823538  0.43067761
   0.91340118  0.40589093  0.44463640
   0.84570756  0.55953132  0.34792508
   0.78940691  0.64465336  0.36389051
   0.75059057  0.66932016  0.45681690
   0.75633874  0.60726151  0.53859261
   0.69299143  0.76197706  0.44755120
   0.74984441  0.71764793  0.29122595
   0.63964788  0.86823689  0.30778447
   0.58067179  0.85988630  0.22276668
   0.52164311  0.93934597  0.19227748
   0.52186749  0.02741390  0.24782115
   0.58420288  0.03677530  0.33037503
   0.64316578  0.95809960  0.36001503
   0.41442532  0.12840249  0.14429363
   0.32617574  0.18240470  0.15209733
   0.27857028  0.21293316  0.06557071
   0.31762390  0.18930473  0.97234968
   0.40556397  0.13496942  0.96637635
   0.45542611  0.10501398  0.05199013
   0.89538340  0.51109191  0.81296057
   0.25225187  0.63031957  0.13628253
   0.45924828  0.15953515  0.65572240
   0.62375303  0.55249553  0.91766581
   0.99392345  0.96620492  0.32624559
   0.91180816  0.07819571  0.80940092
   0.49885860  0.41806777  0.36349296
   0.27971691  0.71762314  0.70384091
   0.89429814  0.37390904  0.54458329
   0.69117966  0.78523487  0.34639405
   0.28089511  0.82368190  0.49872404
   0.90385632  0.36152393  0.89921365
   0.93022989  0.66713586  0.74776807
   0.23006410  0.46325575  0.18115067
   0.24668483  0.77882688  0.04491534
   0.90976646  0.85187557  0.93835594
   0.57643544  0.07775588  0.75584024
   0.35608262  0.28395835  0.59212036
   0.72452803  0.42639491  0.98584280
   0.48141446  0.62502115  0.84639723
   0.81182481  0.20560499  0.19417723
   0.88692800  0.83773703  0.37485813
   0.11156684  0.09447996  0.33978786
   0.76833486  0.98834198  0.76545369
   0.16730387  0.27614241  0.81858219
   0.09156699  0.07512789  0.80475427
   0.34969107  0.32878690  0.37996630
   0.60739024  0.55251392  0.36178788
   0.15054070  0.60126870  0.67949811
   0.44090276  0.78673042  0.69696029
   0.46033511  0.10695959  0.23362194
   0.78121892  0.42057761  0.66868260
   0.96924921  0.36417792  0.38700447
   0.65171912  0.80784454  0.51472635
   0.76032695  0.71903333  0.20156420
   0.10019812  0.73598016  0.88471129
   0.07736105  0.39101690  0.03463210
   0.38816638  0.76923843  0.17901288
   0.39973575  0.86296710  0.33735140
   0.16456297  0.68371724  0.45950143
   0.15389907  0.58915113  0.30131775
   0.48230072  0.85862400  0.49745209
   0.55818946  0.00654272  0.57206943
   0.26788870  0.12812737  0.63073960
   0.19157565  0.97613164  0.55638725
   0.39860873  0.45974979  0.71927296
   0.66350203  0.24495029  0.88025666
   0.76380218  0.57115124  0.05772640
   0.89323960  0.70012836  0.06295862
   0.75304969  0.85262337  0.81969059
   0.62390799  0.72310498  0.81199679
   0.09254783  0.87943642  0.00762479
   0.13438285  0.93062578  0.17984912
   0.82225804  0.97006925  0.24123374
   0.78060986  0.91144228  0.07255801
   0.10955316  0.13628938  0.56482043
   0.81095238  0.90733576  0.57215093
   0.72812705  0.08278463  0.88628579
   0.68023748  0.14043612  0.05285540
   0.98628976  0.19910902  0.12199667
   0.03611328  0.13785871  0.95658553
   0.66599269  0.30195810  0.08783348
   0.52381838  0.38941617  0.16544926
   0.63088907  0.30730399  0.45480720
   0.77188425  0.21543178  0.37651371
   0.53940707  0.67575958  0.53601601
   0.23369893  0.45681199  0.53207036
   0.08345701  0.75296877  0.68949400
   0.99706535  0.90088252  0.73767322
   0.26662426  0.02434922  0.85668024
   0.35340983  0.86717577  0.81904252
   0.98207318  0.24993000  0.83266171
   0.85447609  0.25439906  0.69942321
   0.08751701  0.37195369  0.51394292
   0.21621472  0.32699112  0.63690346
   0.87804341  0.54105616  0.27607066
   0.72283471  0.62546873  0.60996347
   0.57916500  0.79021596  0.18168748
   0.47297603  0.93083292  0.12828092
   0.58309293  0.10624442  0.37151323
   0.68999787  0.96513750  0.42544094
   0.29729436  0.20071232  0.22550024
   0.21024173  0.25603679  0.07127240
   0.43664710  0.11441014  0.89452759
   0.52494836  0.06413036  0.04626629
   0.83713535  0.49238471  0.76774227
   0.27917373  0.21355356  0.90558214
 
 position of ions in cartesian coordinates  (Angst):
  12.60088589  5.96205136 11.85220972
   0.29685293  6.65808174 12.44830337
   0.38449342  7.93396223 11.86712868
  12.77468524  8.05287533 10.83637599
   1.30759630  8.87554934 12.30259376
   2.11928903  8.45626773 13.35171308
   2.04546924  7.20443942  0.44292158
   1.13761794  6.25383033 -0.00245260
   2.89767374  7.16827700  1.65885041
   3.01492494  9.31635493  0.72053969
   3.65981085  9.05848387  3.08734493
   4.59311701 10.08285086  3.22622939
   4.67749152 10.79171279  4.42217210
   3.82322546 10.45426767  5.47173477
   2.89482737  9.41437268  5.34064714
   2.81315846  8.71721880  4.15299491
   4.46542814 12.25247876  6.98582740
   5.85352585 12.35448355  7.01637910
   6.43538028  0.01221169  7.61986155
   5.62536951  1.01845814  8.14366908
   4.23256162  0.92348849  8.06846989
   3.65800510 13.27359566  7.46887502
   7.18153504  2.03753679  9.83654422
   7.29914617  3.40533271 10.40564104
   6.33814094  4.22036287  9.79519176
   5.65280981  3.42678450  8.75670730
   6.13258393  5.54961502 10.14592581
   7.00671569  6.02989003 11.11028093
   7.98763687  5.22244265 11.69572143
   8.15870852  3.87926436 11.38795264
   8.84091552  6.07392728 12.54757553
   7.19903326  7.42122398 11.59205761
   9.26140814  8.53190434 12.53335762
  10.26621362  8.50346405  0.03511064
  11.25680692  9.47591088  0.06141715
  11.22548813 10.49934720 12.62077645
  10.18868695 10.60664241 11.69385148
   9.20802657  9.62168540 11.64404625
  12.58082379 11.97184334  0.39466045
   0.44958781 12.10337957  0.76924971
   0.76811421 12.49751748  2.07250356
  13.20824354 12.79382752  2.96411959
  11.87398190 12.76953137  2.53465098
  11.55496759 12.34473799  1.26347116
  12.55744235 12.30495249  5.25980370
  12.61066067 13.01600980  6.53826781
   0.19311652  0.46626433  6.50434547
   0.67483783  0.52297056  5.07897836
   0.61227419  1.15432719  7.63658640
  13.31585144  0.94490316  8.78684666
  12.15272140  0.18030081  8.76454790
  11.78704674 12.87133569  7.64386199
  11.45874287  0.28201403 10.05947783
   0.04728229  1.46770734 10.19944291
  11.92442120  1.44366051 12.21420517
  10.57499327  1.45548707 12.61228990
  10.21070569  1.92984892  0.41051150
  11.18267650  2.39206506  1.29667421
  12.52741689  2.36102860  0.92130349
  12.89972441  1.86138335 13.13689662
   9.78822518  3.37727040  3.05517860
   8.84048297  4.02361896  2.25109129
   7.77335162  4.70338891  2.84131616
   7.64395628  4.74188117  4.22787555
   8.58806974  4.07911060  5.02865241
   9.64904658  3.39551763  4.45094878
   5.40973005  5.36460598  5.39254676
   5.13503919  6.50312690  6.33796721
   6.24481095  7.35664969  6.32611217
   7.18741353  6.87080837  5.29800197
   6.39233279  8.43399161  7.19119316
   5.32319928  8.63954888  8.05048868
   4.16913950  7.85464638  8.01337567
   4.04282411  6.75376616  7.16837469
   3.16714577  8.47717288  8.92119983
   5.12582224  9.73638962  9.02331216
   3.06287215 10.76495254  9.99012384
   1.69902392 10.91970630  9.71826729
   1.02967596 12.08796544 10.06688292
   1.73322788 13.16657867 10.60437461
   3.06319989 12.96902677 10.99201781
   3.72087964 11.77286750 10.71172141
   1.49179452  3.62119721 10.04734193
   0.09225988  3.04240699 10.19965229
  12.56743428  3.57116232  9.20985684
  12.96617691  4.28748661  8.12978832
   0.90449615  4.51271872  7.85269801
   1.85986751  4.16677375  8.74729167
  11.07764137  5.85190925  7.91440118
  10.87064582  6.97977685  6.99609693
  11.51626211  6.69709500  5.78476677
  12.30418909  5.45267691  5.97591186
  11.39230599  7.52558347  4.66796476
  10.63389462  8.67170261  4.88016427
  10.11100982  9.00085317  6.13112073
  10.18844192  8.16212333  7.23478993
   9.33510683 10.24932214  6.00318451
  10.10095850  9.65744054  3.89886070
   8.61652978 11.68542751  4.11684484
   7.82207825 11.57580202  2.97187359
   7.02691830 12.64720929  2.55848558
   7.02994086  0.36093966  3.33741087
   7.86964464  0.48426449  4.44915739
   8.66391849 12.89418568  4.81740280
   5.58261541  1.72481710  1.93941767
   4.39382833  2.45200399  2.04272065
   3.75254759  2.86615885  0.87611502
   4.27862872  2.51732897 13.09189377
   5.46324647  1.78559335 13.01325844
   6.13492636  1.41286507  0.69680894
  12.06147627  6.85740788 10.93396786
   3.39801916  8.48628098  1.81459924
   6.18641381  2.12697374  8.82769280
   8.40241440  7.41161911 12.34303050
  13.38888359 13.00450758  4.36223052
  12.28272993  1.02609594 10.90059532
   6.71999410  5.61944060  4.88243966
   3.76799355  9.64321103  9.45709006
  12.04685702  5.01849132  7.32334740
   9.31070095 10.56602869  4.63973967
   3.78386477 11.07880861  6.69044247
  12.17561277  4.83971190 12.10089759
  12.53088425  8.96163071 10.05052163
   3.09913349  6.23429681  2.42463244
   3.32302701 10.48986118  0.57881440
  12.25522672 11.44379277 12.61165967
   7.76501148  1.02197486 10.17910818
   4.79669611  3.80518813  7.96673613
   9.75992814  5.71065455 13.26567162
   6.48500864  8.39099292 11.38054761
  10.93588030  2.76311192  2.60878670
  11.94757579 11.27231302  5.02140377
   1.50288781  1.26127192  4.57401186
  10.35003853 13.28791899 10.27794279
   2.25370680  3.69227512 11.01760760
   1.23347504  0.98492662 10.83810483
   4.71059721  4.41620652  5.10735443
   8.18199552  7.43058705  4.85494325
   2.02789451  8.07665050  9.13309300
   5.93928610 10.57436889  9.36207570
   6.20105422  1.43295709  3.14345817
  10.52359634  5.64297218  8.99348519
  13.05650334  4.89271269  5.20097192
   8.77913830 10.86492876  6.90653877
  10.24216606  9.67912242  2.69100399
   1.34974274  9.88440251 11.89292957
   1.04211053  5.26612039  0.45335177
   5.22888808 10.35618169  2.38553029
   5.38473604 11.61344382  4.51531072
   2.21678485  9.19470207  6.16679849
   2.07313424  7.92615379  4.03913208
   6.49694722 11.54954736  6.67213162
   7.51922465  0.06886978  7.70597776
   3.60865882  1.70472906  8.49221373
   2.58066562 13.13047739  7.46207451
   5.36955425  6.16894668  9.67365554
   8.93786281  3.27001720 11.84945875
  10.28897997  7.69188536  0.75838271
  12.03259770  9.42912630  0.82452103
  10.14413599 11.45786246 11.01312450
   8.40450182  9.71341311 10.91384510
   1.24668768 11.84640189  0.07309491
   1.81023633 12.53016043  2.39136005
  11.07642362 13.05942589  3.21692792
  10.51539185 12.27535773  0.94671553
   1.47576205  1.81689732  7.60395892
  10.92412802 12.20321516  7.67673976
   9.80840960  1.08532285 11.93613682
   9.16330169  1.88999834  0.70727186
  13.28605214  2.67803722  1.63667996
   0.48647258  1.82484394 12.88127156
   8.97141384  4.06464086  1.17301291
   7.05622079  5.24015186  2.21560952
   8.49854213  4.12429543  6.11624015
  10.39785143  2.88934553  5.06466293
   7.26621197  9.08492974  7.19777443
   3.14809734  6.13567673  7.15199707
   1.12422762 10.11982595  9.26263624
  13.43120731 12.11071098  9.90666468
   3.59162587  0.29915170 11.53929609
   4.76069165 11.65391587 11.00390444
  13.22925169  3.33870043 11.20815189
  11.51042457  3.40338902  9.41318030
   1.17891882  4.99318318  6.91066482
   2.91257211  4.38336320  8.56854838
  11.82789379  7.27912924  3.70065480
   9.73711787  8.40498450  8.19559502
   7.80178067 10.63867445  2.42085268
   6.37133675 12.53468742  1.69669130
   7.85469280  1.41867948  5.00097986
   9.29478136 12.98678805  5.69850116
   4.00477479  2.69614918  3.03089557
   2.83211152  3.44660460  0.95146940
   5.88195921  1.51106429 12.04609491
   7.07144246  0.86232525  0.62108142
  11.27683198  6.60693088 10.32547393
   3.76067651  2.84622716 12.19166903
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   44251

 maximum and minimum number of plane-waves per node :     44251    44251

 maximum number of plane-waves:     44251
 maximum index in each direction: 
   IXMAX=   21   IYMAX=   21   IZMAX=   21
   IXMIN=  -21   IYMIN=  -21   IZMIN=  -21

 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    90 to avoid them
 WARNING: aliasing errors must be expected set NGY to    90 to avoid them
 WARNING: aliasing errors must be expected set NGZ to    90 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   226655. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      25724. kBytes
   fftplans  :      24743. kBytes
   grid      :      63739. kBytes
   one-center:        605. kBytes
   wavefun   :      81844. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 43   NGY = 43   NGZ = 43
  (NGX  =140   NGY  =140   NGZ  =140)
  gives a total of  79507 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     692.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         2571
 Maximum index for augmentation-charges          455 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.132
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3



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



 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.3937719E+04  (-0.2897568E+05)
 number of electron     692.0000000 magnetization 
 augmentation part      692.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29908216
  Ewald energy   TEWEN  =     -6713.22961252
  -Hartree energ DENC   =    -20342.40499616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2458.52102416
  PAW double counting   =     22761.45876686   -22881.43165815
  entropy T*S    EENTRO =        -0.00539673
  eigenvalues    EBANDS =     -2529.70148871
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      3937.71917039 eV

  energy without entropy =     3937.72456712  energy(sigma->0) =     3937.72096930


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




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



 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.4993268E+04  (-0.4799003E+04)
 number of electron     692.0000000 magnetization 
 augmentation part      692.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29908216
  Ewald energy   TEWEN  =     -6713.22961252
  -Hartree energ DENC   =    -20342.40499616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2458.52102416
  PAW double counting   =     22761.45876686   -22881.43165815
  entropy T*S    EENTRO =         0.03231504
  eigenvalues    EBANDS =     -7523.00764144
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1055.54927057 eV

  energy without entropy =    -1055.58158561  energy(sigma->0) =    -1055.56004225


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




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



 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.4714170E+03  (-0.4664415E+03)
 number of electron     692.0000000 magnetization 
 augmentation part      692.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29908216
  Ewald energy   TEWEN  =     -6713.22961252
  -Hartree energ DENC   =    -20342.40499616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2458.52102416
  PAW double counting   =     22761.45876686   -22881.43165815
  entropy T*S    EENTRO =         0.06302169
  eigenvalues    EBANDS =     -7994.45533835
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1526.96626083 eV

  energy without entropy =    -1527.02928252  energy(sigma->0) =    -1526.98726806


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




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



 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.1186207E+02  (-0.1181521E+02)
 number of electron     692.0000000 magnetization 
 augmentation part      692.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29908216
  Ewald energy   TEWEN  =     -6713.22961252
  -Hartree energ DENC   =    -20342.40499616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2458.52102416
  PAW double counting   =     22761.45876686   -22881.43165815
  entropy T*S    EENTRO =         0.06318305
  eigenvalues    EBANDS =     -8006.31756552
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1538.82832664 eV

  energy without entropy =    -1538.89150969  energy(sigma->0) =    -1538.84938766


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




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



 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.3723716E+00  (-0.3719384E+00)
 number of electron     692.0000046 magnetization 
 augmentation part       33.0592709 magnetization 

 Broyden mixing:
  rms(total) = 0.62741E+01    rms(broyden)= 0.62670E+01
  rms(prec ) = 0.72579E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29908216
  Ewald energy   TEWEN  =     -6713.22961252
  -Hartree energ DENC   =    -20342.40499616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2458.52102416
  PAW double counting   =     22761.45876686   -22881.43165815
  entropy T*S    EENTRO =         0.06318830
  eigenvalues    EBANDS =     -8006.68994233
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1539.20069819 eV

  energy without entropy =    -1539.26388650  energy(sigma->0) =    -1539.22176096


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




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



 eigenvalue-minimisations  :  1000
 total energy-change (2. order) : 0.9083163E+02  (-0.1734990E+02)
 number of electron     692.0000051 magnetization 
 augmentation part       29.8627811 magnetization 

 Broyden mixing:
  rms(total) = 0.34167E+01    rms(broyden)= 0.34151E+01
  rms(prec ) = 0.37908E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3848
  1.3848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29908216
  Ewald energy   TEWEN  =     -6713.22961252
  -Hartree energ DENC   =    -21292.10314742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2515.65469297
  PAW double counting   =     36252.86093174   -36387.27583222
  entropy T*S    EENTRO =         0.05650690
  eigenvalues    EBANDS =     -7008.84514204
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1448.36907094 eV

  energy without entropy =    -1448.42557784  energy(sigma->0) =    -1448.38790657


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




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



 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.1803114E+02  (-0.4844413E+01)
 number of electron     692.0000047 magnetization 
 augmentation part       29.9785162 magnetization 

 Broyden mixing:
  rms(total) = 0.15955E+01    rms(broyden)= 0.15951E+01
  rms(prec ) = 0.17144E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5405
  0.9726  2.1083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29908216
  Ewald energy   TEWEN  =     -6713.22961252
  -Hartree energ DENC   =    -21826.18249763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2546.03586408
  PAW double counting   =     50597.08805779   -50735.03788308
  entropy T*S    EENTRO =         0.05244929
  eigenvalues    EBANDS =     -6483.57684518
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1430.33793560 eV

  energy without entropy =    -1430.39038488  energy(sigma->0) =    -1430.35541869


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




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



 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.1796808E+01  (-0.1059744E+01)
 number of electron     692.0000044 magnetization 
 augmentation part       29.6226175 magnetization 

 Broyden mixing:
  rms(total) = 0.58348E+00    rms(broyden)= 0.58318E+00
  rms(prec ) = 0.62923E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5607
  2.3706  0.9588  1.3525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29908216
  Ewald energy   TEWEN  =     -6713.22961252
  -Hartree energ DENC   =    -22103.89031307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2563.95837610
  PAW double counting   =     61546.62879697   -61686.84950520
  entropy T*S    EENTRO =         0.05199494
  eigenvalues    EBANDS =     -6219.72339649
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.54112762 eV

  energy without entropy =    -1428.59312255  energy(sigma->0) =    -1428.55845926


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




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



 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.5297515E-01  (-0.1270276E+00)
 number of electron     692.0000045 magnetization 
 augmentation part       29.4102895 magnetization 

 Broyden mixing:
  rms(total) = 0.19502E+00    rms(broyden)= 0.19474E+00
  rms(prec ) = 0.22852E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4849
  2.3617  0.9371  0.9371  1.7036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29908216
  Ewald energy   TEWEN  =     -6713.22961252
  -Hartree energ DENC   =    -22147.36783090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.40471749
  PAW double counting   =     65350.34559371   -65489.94395786
  entropy T*S    EENTRO =         0.05397134
  eigenvalues    EBANDS =     -6180.26356539
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.48815247 eV

  energy without entropy =    -1428.54212381  energy(sigma->0) =    -1428.50614291


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




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



 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.1872117E-02  (-0.3368371E-01)
 number of electron     692.0000045 magnetization 
 augmentation part       29.5153000 magnetization 

 Broyden mixing:
  rms(total) = 0.62903E-01    rms(broyden)= 0.62795E-01
  rms(prec ) = 0.88931E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4188
  2.3003  1.7368  1.0664  0.9952  0.9952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29908216
  Ewald energy   TEWEN  =     -6713.22961252
  -Hartree energ DENC   =    -22142.86891615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2566.94122305
  PAW double counting   =     65875.55530775   -66014.50668505
  entropy T*S    EENTRO =         0.05302785
  eigenvalues    EBANDS =     -6184.94315693
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.48628035 eV

  energy without entropy =    -1428.53930820  energy(sigma->0) =    -1428.50395630


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




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



 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.6926305E-02  (-0.6214939E-02)
 number of electron     692.0000045 magnetization 
 augmentation part       29.5272840 magnetization 

 Broyden mixing:
  rms(total) = 0.34599E-01    rms(broyden)= 0.34549E-01
  rms(prec ) = 0.55669E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3991
  2.2339  1.9753  1.1169  1.1169  0.9758  0.9758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29908216
  Ewald energy   TEWEN  =     -6713.22961252
  -Hartree energ DENC   =    -22148.26653788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.09776857
  PAW double counting   =     65851.17369250   -65990.08286366
  entropy T*S    EENTRO =         0.05372730
  eigenvalues    EBANDS =     -6179.75191261
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.49320665 eV

  energy without entropy =    -1428.54693395  energy(sigma->0) =    -1428.51111575


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




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



 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.1477131E-02  (-0.9367597E-03)
 number of electron     692.0000045 magnetization 
 augmentation part       29.5195277 magnetization 

 Broyden mixing:
  rms(total) = 0.20659E-01    rms(broyden)= 0.20628E-01
  rms(prec ) = 0.36352E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3958
  2.2927  2.2927  1.2338  1.2338  0.9938  0.9938  0.7302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29908216
  Ewald energy   TEWEN  =     -6713.22961252
  -Hartree energ DENC   =    -22154.64515844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.34981355
  PAW double counting   =     65847.31429994   -65986.18715898
  entropy T*S    EENTRO =         0.05256550
  eigenvalues    EBANDS =     -6173.66196448
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.49468379 eV

  energy without entropy =    -1428.54724929  energy(sigma->0) =    -1428.51220562


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




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



 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.1175631E-02  (-0.4154476E-03)
 number of electron     692.0000045 magnetization 
 augmentation part       29.5165992 magnetization 

 Broyden mixing:
  rms(total) = 0.11755E-01    rms(broyden)= 0.11728E-01
  rms(prec ) = 0.20887E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4219
  2.5424  2.5424  1.5380  1.0001  1.0001  1.0675  1.0675  0.6170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29908216
  Ewald energy   TEWEN  =     -6713.22961252
  -Hartree energ DENC   =    -22160.15726811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.54783552
  PAW double counting   =     65835.32130990   -65974.16085542
  entropy T*S    EENTRO =         0.05332175
  eigenvalues    EBANDS =     -6168.38077091
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.49350815 eV

  energy without entropy =    -1428.54682990  energy(sigma->0) =    -1428.51128207


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




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



 eigenvalue-minimisations  :  1016
 total energy-change (2. order) : 0.1606864E-02  (-0.2385665E-03)
 number of electron     692.0000045 magnetization 
 augmentation part       29.5159384 magnetization 

 Broyden mixing:
  rms(total) = 0.62960E-02    rms(broyden)= 0.62865E-02
  rms(prec ) = 0.10437E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4583
  3.0193  2.5026  1.6247  1.0247  1.0247  1.1747  1.0726  1.0726  0.6089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29908216
  Ewald energy   TEWEN  =     -6713.22961252
  -Hartree energ DENC   =    -22163.92184914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.67835796
  PAW double counting   =     65803.37014157   -65942.20531021
  entropy T*S    EENTRO =         0.05281784
  eigenvalues    EBANDS =     -6164.74897844
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.49190129 eV

  energy without entropy =    -1428.54471913  energy(sigma->0) =    -1428.50950724


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




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



 eigenvalue-minimisations  :  1080
 total energy-change (2. order) : 0.5524850E-03  (-0.1192701E-03)
 number of electron     692.0000045 magnetization 
 augmentation part       29.5163320 magnetization 

 Broyden mixing:
  rms(total) = 0.38715E-02    rms(broyden)= 0.38646E-02
  rms(prec ) = 0.59632E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4758
  3.5113  2.4260  1.8304  1.3955  1.0044  1.0044  1.0574  0.9578  0.9578  0.6135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29908216
  Ewald energy   TEWEN  =     -6713.22961252
  -Hartree energ DENC   =    -22165.17397627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.71356744
  PAW double counting   =     65786.35030955   -65925.18730547
  entropy T*S    EENTRO =         0.05268626
  eigenvalues    EBANDS =     -6163.52954943
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.49134880 eV

  energy without entropy =    -1428.54403506  energy(sigma->0) =    -1428.50891089


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




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



 eigenvalue-minimisations  :  1080
 total energy-change (2. order) : 0.1528659E-03  (-0.2284994E-04)
 number of electron     692.0000045 magnetization 
 augmentation part       29.5153506 magnetization 

 Broyden mixing:
  rms(total) = 0.23694E-02    rms(broyden)= 0.23667E-02
  rms(prec ) = 0.36671E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4896
  3.7279  2.2821  2.2047  1.4754  1.0263  1.0263  1.0364  1.0364  0.9779  0.9779
  0.6141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29908216
  Ewald energy   TEWEN  =     -6713.22961252
  -Hartree energ DENC   =    -22165.62770796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.72427940
  PAW double counting   =     65781.61990824   -65920.45884998
  entropy T*S    EENTRO =         0.05262991
  eigenvalues    EBANDS =     -6163.08437467
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.49119594 eV

  energy without entropy =    -1428.54382585  energy(sigma->0) =    -1428.50873924


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




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



 eigenvalue-minimisations  :  1000
 total energy-change (2. order) : 0.5336655E-04  (-0.3687265E-05)
 number of electron     692.0000045 magnetization 
 augmentation part       29.5153077 magnetization 

 Broyden mixing:
  rms(total) = 0.11713E-02    rms(broyden)= 0.11700E-02
  rms(prec ) = 0.21097E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5581
  4.1734  2.5053  2.5053  1.5771  1.4765  0.9889  0.9889  1.0177  1.0177  0.9161
  0.9161  0.6149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29908216
  Ewald energy   TEWEN  =     -6713.22961252
  -Hartree energ DENC   =    -22165.66392886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.71829862
  PAW double counting   =     65782.84758547   -65921.68668978
  entropy T*S    EENTRO =         0.05248807
  eigenvalues    EBANDS =     -6163.04181521
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.49114257 eV

  energy without entropy =    -1428.54363064  energy(sigma->0) =    -1428.50863859


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




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



 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.2398148E-04  (-0.1025118E-05)
 number of electron     692.0000045 magnetization 
 augmentation part       29.5153534 magnetization 

 Broyden mixing:
  rms(total) = 0.63157E-03    rms(broyden)= 0.63054E-03
  rms(prec ) = 0.11933E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5787
  4.4548  2.7722  2.4348  1.7388  1.4618  1.0927  1.0927  0.9866  0.9866  0.9744
  0.9562  0.9562  0.6153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29908216
  Ewald energy   TEWEN  =     -6713.22961252
  -Hartree energ DENC   =    -22165.57311554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.70642560
  PAW double counting   =     65782.60872086   -65921.44746705
  entropy T*S    EENTRO =         0.05235166
  eigenvalues    EBANDS =     -6163.12095325
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.49111859 eV

  energy without entropy =    -1428.54347025  energy(sigma->0) =    -1428.50856914


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




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



 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.5716502E-05  (-0.3176271E-05)
 number of electron     692.0000045 magnetization 
 augmentation part       29.5153534 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29908216
  Ewald energy   TEWEN  =     -6713.22961252
  -Hartree energ DENC   =    -22165.49162230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.70031794
  PAW double counting   =     65783.32994187   -65922.16833616
  entropy T*S    EENTRO =         0.05221458
  eigenvalues    EBANDS =     -6163.19654793
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.49111287 eV

  energy without entropy =    -1428.54332745  energy(sigma->0) =    -1428.50851773


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7089  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -57.1348       2 -55.2169       3 -55.2356       4 -57.1525       5 -55.0778
       6 -55.2799       7 -55.2947       8 -55.1812       9 -57.2053      10 -57.2347
      11 -55.2936      12 -54.3832      13 -54.2635      14 -55.8163      15 -54.3191
      16 -54.4357      17 -55.6412      18 -54.2223      19 -54.3249      20 -55.3675
      21 -54.3783      22 -54.2155      23 -57.4060      24 -55.5190      25 -55.5144
      26 -57.4478      27 -55.4188      28 -55.5257      29 -55.4924      30 -55.3405
      31 -57.3920      32 -57.4367      33 -55.3227      34 -54.1236      35 -54.0800
      36 -55.4418      37 -53.8876      38 -54.1471      39 -55.5771      40 -54.1376
      41 -54.3034      42 -55.2542      43 -54.2645      44 -54.1260      45 -57.3006
      46 -55.3199      47 -55.4021      48 -57.2862      49 -55.2674      50 -55.4756
      51 -55.2416      52 -55.1904      53 -56.9345      54 -57.4886      55 -55.3685
      56 -54.1987      57 -54.2869      58 -55.6961      59 -54.1698      60 -54.2657
      61 -55.9770      62 -54.3786      63 -54.5516      64 -55.3929      65 -54.6589
      66 -54.5060      67 -57.1985      68 -55.3664      69 -55.3682      70 -57.2611
      71 -55.2091      72 -55.3121      73 -55.3567      74 -55.2889      75 -57.2974
      76 -57.1539      77 -55.2796      78 -54.1427      79 -54.2008      80 -55.7275
      81 -54.1084      82 -54.1613      83 -56.4473      84 -55.0247      85 -55.0259
      86 -56.0405      87 -55.1747      88 -54.6134      89 -57.8579      90 -55.5874
      91 -55.5929      92 -57.7082      93 -55.3998      94 -55.4252      95 -55.4095
      96 -55.3878      97 -57.3390      98 -57.2781      99 -55.4381     100 -54.5295
     101 -54.4188     102 -55.8459     103 -54.2994     104 -54.5096     105 -55.4482
     106 -53.7761     107 -53.8389     108 -53.6435     109 -53.9689     110 -54.0353
     111 -70.2519     112 -70.5781     113 -70.8916     114 -70.8619     115 -70.6816
     116 -70.5671     117 -70.5788     118 -70.6729     119 -71.1769     120 -70.7827
     121 -77.2230     122 -75.8343     123 -75.7897     124 -75.9030     125 -75.9800
     126 -76.8771     127 -76.0806     128 -76.1723     129 -76.1370     130 -76.1437
     131 -77.3079     132 -76.0892     133 -75.9150     134 -75.5172     135 -75.7510
     136 -77.1736     137 -75.8389     138 -75.9957     139 -75.9861     140 -75.8705
     141 -77.1045     142 -76.6711     143 -76.4360     144 -76.0587     145 -75.9613
     146 -37.9245     147 -38.0762     148 -37.5725     149 -37.5884     150 -37.7080
     151 -37.7242     152 -37.4606     153 -37.4831     154 -37.7348     155 -37.6279
     156 -38.3856     157 -38.1982     158 -37.2593     159 -37.4061     160 -36.9393
     161 -37.2725     162 -37.3370     163 -37.4153     164 -37.5791     165 -37.4428
     166 -38.2745     167 -38.1058     168 -37.2504     169 -37.7157     170 -37.4123
     171 -37.4349     172 -37.6124     173 -37.7012     174 -38.0233     175 -37.8543
     176 -38.1565     177 -38.2458     178 -37.2559     179 -37.6639     180 -37.3615
     181 -37.1833     182 -37.8749     183 -38.0978     184 -38.1554     185 -37.7276
     186 -38.3224     187 -38.3568     188 -37.7000     189 -37.7355     190 -37.6035
     191 -37.8108     192 -36.8763     193 -37.0310     194 -37.3299     195 -37.5668
     196 -39.8358     197 -36.8034
 
 
 
 E-fermi :  -0.3865     XC(G=0):  -7.3697     alpha+bet : -6.2189


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9682      2.00000
      2     -22.6545      2.00000
      3     -22.6468      2.00000
      4     -22.6392      2.00000
      5     -22.5951      2.00000
      6     -22.5537      2.00000
      7     -22.5317      2.00000
      8     -22.5185      2.00000
      9     -22.4576      2.00000
     10     -22.4332      2.00000
     11     -22.3812      2.00000
     12     -22.3428      2.00000
     13     -22.3353      2.00000
     14     -22.3111      2.00000
     15     -22.1821      2.00000
     16     -22.0673      2.00000
     17     -22.0625      2.00000
     18     -21.9723      2.00000
     19     -21.9044      2.00000
     20     -21.8656      2.00000
     21     -21.8483      2.00000
     22     -21.8350      2.00000
     23     -21.7861      2.00000
     24     -21.6944      2.00000
     25     -21.4885      2.00000
     26     -20.2529      2.00000
     27     -19.9410      2.00000
     28     -19.8778      2.00000
     29     -19.8559      2.00000
     30     -19.7688      2.00000
     31     -19.7315      2.00000
     32     -19.6920      2.00000
     33     -19.6910      2.00000
     34     -19.6459      2.00000
     35     -19.3508      2.00000
     36     -18.1380      2.00000
     37     -18.0961      2.00000
     38     -17.9718      2.00000
     39     -17.9271      2.00000
     40     -17.7170      2.00000
     41     -17.2622      2.00000
     42     -17.1209      2.00000
     43     -17.0977      2.00000
     44     -16.9630      2.00000
     45     -16.8898      2.00000
     46     -16.8268      2.00000
     47     -16.7550      2.00000
     48     -16.6801      2.00000
     49     -16.5779      2.00000
     50     -16.3851      2.00000
     51     -16.0066      2.00000
     52     -15.9379      2.00000
     53     -15.8476      2.00000
     54     -15.7438      2.00000
     55     -15.5855      2.00000
     56     -15.3542      2.00000
     57     -15.2601      2.00000
     58     -15.2386      2.00000
     59     -15.0666      2.00000
     60     -14.9925      2.00000
     61     -14.9759      2.00000
     62     -14.7633      2.00000
     63     -14.7338      2.00000
     64     -14.7019      2.00000
     65     -14.4093      2.00000
     66     -14.3107      2.00000
     67     -14.2831      2.00000
     68     -14.1954      2.00000
     69     -14.1751      2.00000
     70     -14.1580      2.00000
     71     -14.0651      2.00000
     72     -14.0333      2.00000
     73     -13.9881      2.00000
     74     -13.9535      2.00000
     75     -13.9155      2.00000
     76     -13.8573      2.00000
     77     -13.6875      2.00000
     78     -13.6188      2.00000
     79     -13.4699      2.00000
     80     -13.3688      2.00000
     81     -13.0273      2.00000
     82     -12.8989      2.00000
     83     -12.8509      2.00000
     84     -12.7976      2.00000
     85     -12.6476      2.00000
     86     -12.5586      2.00000
     87     -12.5465      2.00000
     88     -12.4924      2.00000
     89     -12.4221      2.00000
     90     -12.2589      2.00000
     91     -12.1528      2.00000
     92     -11.9786      2.00000
     93     -11.9681      2.00000
     94     -11.7240      2.00000
     95     -11.6958      2.00000
     96     -11.6078      2.00000
     97     -11.4418      2.00000
     98     -11.4241      2.00000
     99     -11.3014      2.00000
    100     -11.1927      2.00000
    101     -11.1594      2.00000
    102     -11.0526      2.00000
    103     -11.0272      2.00000
    104     -10.9791      2.00000
    105     -10.9371      2.00000
    106     -10.8807      2.00000
    107     -10.8209      2.00000
    108     -10.6708      2.00000
    109     -10.6279      2.00000
    110     -10.5521      2.00000
    111     -10.5265      2.00000
    112     -10.5160      2.00000
    113     -10.3961      2.00000
    114     -10.3600      2.00000
    115     -10.2993      2.00000
    116     -10.2514      2.00000
    117     -10.2498      2.00000
    118     -10.1813      2.00000
    119     -10.1707      2.00000
    120     -10.0723      2.00000
    121     -10.0391      2.00000
    122      -9.9901      2.00000
    123      -9.9027      2.00000
    124      -9.7808      2.00000
    125      -9.6966      2.00000
    126      -9.5436      2.00000
    127      -9.4467      2.00000
    128      -9.3994      2.00000
    129      -9.3090      2.00000
    130      -9.2049      2.00000
    131      -9.1591      2.00000
    132      -9.1037      2.00000
    133      -9.0686      2.00000
    134      -9.0275      2.00000
    135      -8.9322      2.00000
    136      -8.8443      2.00000
    137      -8.8042      2.00000
    138      -8.7852      2.00000
    139      -8.7760      2.00000
    140      -8.6879      2.00000
    141      -8.6620      2.00000
    142      -8.4422      2.00000
    143      -8.3801      2.00000
    144      -8.3189      2.00000
    145      -8.2677      2.00000
    146      -8.1222      2.00000
    147      -8.0838      2.00000
    148      -8.0686      2.00000
    149      -7.9946      2.00000
    150      -7.8873      2.00000
    151      -7.8410      2.00000
    152      -7.8239      2.00000
    153      -7.7788      2.00000
    154      -7.7710      2.00000
    155      -7.6956      2.00000
    156      -7.6443      2.00000
    157      -7.6133      2.00000
    158      -7.5551      2.00000
    159      -7.5103      2.00000
    160      -7.4004      2.00000
    161      -7.3684      2.00000
    162      -7.3204      2.00000
    163      -7.2792      2.00000
    164      -7.1942      2.00000
    165      -7.1764      2.00000
    166      -7.1369      2.00000
    167      -7.1236      2.00000
    168      -7.0998      2.00000
    169      -7.0986      2.00000
    170      -7.0778      2.00000
    171      -7.0348      2.00000
    172      -7.0126      2.00000
    173      -6.9977      2.00000
    174      -6.9880      2.00000
    175      -6.9439      2.00000
    176      -6.9144      2.00000
    177      -6.8932      2.00000
    178      -6.8706      2.00000
    179      -6.8354      2.00000
    180      -6.8023      2.00000
    181      -6.7916      2.00000
    182      -6.7712      2.00000
    183      -6.7288      2.00000
    184      -6.7171      2.00000
    185      -6.6657      2.00000
    186      -6.6623      2.00000
    187      -6.6328      2.00000
    188      -6.6148      2.00000
    189      -6.5683      2.00000
    190      -6.5490      2.00000
    191      -6.4975      2.00000
    192      -6.4505      2.00000
    193      -6.4349      2.00000
    194      -6.4179      2.00000
    195      -6.3798      2.00000
    196      -6.3561      2.00000
    197      -6.3500      2.00000
    198      -6.3274      2.00000
    199      -6.3100      2.00000
    200      -6.2719      2.00000
    201      -6.2422      2.00000
    202      -6.2074      2.00000
    203      -6.1765      2.00000
    204      -6.1612      2.00000
    205      -6.1305      2.00000
    206      -6.1057      2.00000
    207      -6.0830      2.00000
    208      -6.0696      2.00000
    209      -6.0291      2.00000
    210      -6.0145      2.00000
    211      -5.9844      2.00000
    212      -5.9758      2.00000
    213      -5.9301      2.00000
    214      -5.9212      2.00000
    215      -5.8970      2.00000
    216      -5.8828      2.00000
    217      -5.8706      2.00000
    218      -5.8467      2.00000
    219      -5.8317      2.00000
    220      -5.8069      2.00000
    221      -5.7765      2.00000
    222      -5.7437      2.00000
    223      -5.7386      2.00000
    224      -5.6934      2.00000
    225      -5.6730      2.00000
    226      -5.6604      2.00000
    227      -5.6100      2.00000
    228      -5.5946      2.00000
    229      -5.5529      2.00000
    230      -5.5297      2.00000
    231      -5.5121      2.00000
    232      -5.5008      2.00000
    233      -5.4905      2.00000
    234      -5.4446      2.00000
    235      -5.4293      2.00000
    236      -5.3744      2.00000
    237      -5.3544      2.00000
    238      -5.3363      2.00000
    239      -5.3062      2.00000
    240      -5.2825      2.00000
    241      -5.2558      2.00000
    242      -5.2314      2.00000
    243      -5.2180      2.00000
    244      -5.1860      2.00000
    245      -5.1642      2.00000
    246      -5.1585      2.00000
    247      -5.0963      2.00000
    248      -5.0770      2.00000
    249      -5.0706      2.00000
    250      -5.0452      2.00000
    251      -5.0371      2.00000
    252      -4.9877      2.00000
    253      -4.9580      2.00000
    254      -4.9445      2.00000
    255      -4.9177      2.00000
    256      -4.8986      2.00000
    257      -4.8300      2.00000
    258      -4.8145      2.00000
    259      -4.7902      2.00000
    260      -4.7592      2.00000
    261      -4.7396      2.00000
    262      -4.7155      2.00000
    263      -4.6733      2.00000
    264      -4.6123      2.00000
    265      -4.6030      2.00000
    266      -4.5408      2.00000
    267      -4.4722      2.00000
    268      -4.3800      2.00000
    269      -4.3231      2.00000
    270      -4.2993      2.00000
    271      -4.2776      2.00000
    272      -4.1317      2.00000
    273      -4.1165      2.00000
    274      -4.0906      2.00000
    275      -4.0595      2.00000
    276      -3.9716      2.00000
    277      -3.9585      2.00000
    278      -3.8523      2.00000
    279      -3.7931      2.00000
    280      -3.6880      2.00000
    281      -3.5924      2.00000
    282      -3.5521      2.00000
    283      -3.4350      2.00000
    284      -3.4114      2.00000
    285      -3.4040      2.00000
    286      -3.3854      2.00000
    287      -3.2467      2.00000
    288      -3.1166      2.00000
    289      -3.0360      2.00000
    290      -2.9662      2.00000
    291      -2.9062      2.00000
    292      -2.8825      2.00000
    293      -2.8617      2.00000
    294      -2.8510      2.00000
    295      -2.8278      2.00000
    296      -2.7912      2.00000
    297      -2.7650      2.00000
    298      -2.7333      2.00000
    299      -2.7152      2.00000
    300      -2.6638      2.00000
    301      -2.6143      2.00000
    302      -2.6025      2.00000
    303      -2.5831      2.00000
    304      -2.5340      2.00000
    305      -2.4942      2.00000
    306      -2.4715      2.00000
    307      -2.4524      2.00000
    308      -2.3731      2.00000
    309      -2.3549      2.00000
    310      -2.3440      2.00000
    311      -2.3346      2.00000
    312      -2.2913      2.00000
    313      -2.2783      2.00000
    314      -2.2616      2.00000
    315      -2.2110      2.00000
    316      -2.1937      2.00000
    317      -2.1584      2.00000
    318      -2.0593      2.00000
    319      -1.9702      2.00000
    320      -1.9207      2.00000
    321      -1.8876      2.00000
    322      -1.8381      2.00000
    323      -1.8262      2.00000
    324      -1.7954      2.00000
    325      -1.7894      2.00000
    326      -1.7702      2.00000
    327      -1.7497      2.00000
    328      -1.7224      2.00000
    329      -1.6790      2.00000
    330      -1.6262      2.00000
    331      -1.6196      2.00000
    332      -1.5504      2.00000
    333      -1.5338      2.00000
    334      -1.4872      2.00000
    335      -1.4734      2.00000
    336      -1.4529      2.00000
    337      -1.4372      2.00000
    338      -1.3907      2.00000
    339      -1.3551      2.00000
    340      -1.2998      2.00000
    341      -1.1905      2.00000
    342      -0.8502      2.00501
    343      -0.6808      2.05781
    344      -0.6275      2.07079
    345      -0.5445      1.97481
    346      -0.5189      1.89158
    347       0.5219     -0.00000
    348       0.5910     -0.00000
    349       0.8021     -0.00000
    350       0.8599     -0.00000
    351       1.0401     -0.00000
    352       1.1645     -0.00000
    353       1.6230     -0.00000
    354       1.6467     -0.00000
    355       1.8001     -0.00000
    356       1.8269     -0.00000
    357       1.8739     -0.00000
    358       1.9218     -0.00000
    359       1.9548     -0.00000
    360       2.1357     -0.00000
    361       2.1922     -0.00000
    362       2.6991     -0.00000
    363       2.9406     -0.00000
    364       3.0365     -0.00000
    365       3.0583     -0.00000
    366       3.1102     -0.00000
    367       3.1967     -0.00000
    368       3.2370     -0.00000
    369       3.2510     -0.00000
    370       3.3282     -0.00000
    371       3.3354     -0.00000
    372       3.3879     -0.00000
    373       3.4096     -0.00000
    374       3.5075     -0.00000
    375       3.5743     -0.00000
    376       3.5876     -0.00000
    377       3.6221     -0.00000
    378       3.6314     -0.00000
    379       3.7193     -0.00000
    380       3.7995     -0.00000
    381       3.8360     -0.00000
    382       4.0191     -0.00000
    383       4.0951     -0.00000
    384       4.2014     -0.00000
    385       4.4245     -0.00000
    386       4.5869     -0.00000
    387       4.6209     -0.00000
    388       4.6605     -0.00000
    389       4.6843     -0.00000
    390       4.7005     -0.00000
    391       4.7535     -0.00000
    392       4.7846     -0.00000
    393       4.8315     -0.00000
    394       4.8494     -0.00000
    395       4.9023     -0.00000
    396       4.9616      0.00000
    397       4.9834      0.00000
    398       5.0114      0.00000
    399       5.0402      0.00000
    400       5.0568      0.00000
    401       5.0751      0.00000
    402       5.1205      0.00000
    403       5.1294      0.00000
    404       5.1637      0.00000
    405       5.2442      0.00000
    406       5.2760      0.00000
    407       5.4032      0.00000
    408       5.4461      0.00000
    409       5.4969      0.00000
    410       5.5648      0.00000
    411       5.6336      0.00000
    412       5.7011      0.00000
    413       5.7372      0.00000
    414       5.8338      0.00000
    415       5.9083      0.00000
    416       5.9789      0.00000
    417       6.0181      0.00000
    418       6.1141      0.00000
    419       6.1771      0.00000
    420       6.2071      0.00000
    421       6.2489      0.00000
    422       6.3105      0.00000
    423       6.3566      0.00000
    424       6.3901      0.00000
    425       6.3987      0.00000
    426       6.4615      0.00000
    427       6.5461      0.00000
    428       6.6011      0.00000
    429       6.6302      0.00000
    430       6.7036      0.00000
    431       6.7358      0.00000
    432       6.7533      0.00000
    433       6.7671      0.00000
    434       6.8137      0.00000
    435       6.8249      0.00000
    436       6.8854      0.00000
    437       6.9171      0.00000
    438       6.9453      0.00000
    439       6.9662      0.00000
    440       7.0386      0.00000
    441       7.0424      0.00000
    442       7.0684      0.00000
    443       7.1162      0.00000
    444       7.1703      0.00000
    445       7.1938      0.00000
    446       7.2308      0.00000
    447       7.2949      0.00000
    448       7.3428      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
 10.143  13.487  -0.001  -0.002  -0.003   0.004   0.007   0.011
 13.487  17.933  -0.001  -0.003  -0.005   0.006   0.009   0.015
 -0.001  -0.001  -4.304   0.005  -0.003   8.422  -0.008   0.004
 -0.002  -0.003   0.005  -4.290   0.002  -0.008   8.400  -0.004
 -0.003  -0.005  -0.003   0.002  -4.289   0.004  -0.004   8.397
  0.004   0.006   8.422  -0.008   0.004 -18.613   0.013  -0.004
  0.007   0.009  -0.008   8.400  -0.004   0.013 -18.580   0.011
  0.011   0.015   0.004  -0.004   8.397  -0.004   0.011 -18.572
 total augmentation occupancy for first ion, spin component:           1
  9.085  -4.333  -0.448  -0.021  -0.305  -0.105  -0.002  -0.068
 -4.333   2.219   0.283   0.047   0.236   0.067   0.002   0.045
 -0.448   0.283   1.879  -0.199   0.249   0.203  -0.039   0.035
 -0.021   0.047  -0.199   1.395   0.207  -0.039   0.118   0.027
 -0.305   0.236   0.249   0.207   1.528   0.035   0.027   0.131
 -0.105   0.067   0.203  -0.039   0.035   0.026  -0.007   0.006
 -0.002   0.002  -0.039   0.118   0.027  -0.007   0.011   0.003
 -0.068   0.045   0.035   0.027   0.131   0.006   0.003   0.013


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   900.29908   900.29908   900.29908
  Ewald   -3804.53207    80.16719 -2989.13057  -186.31625  2254.33519  1104.54442
  Hartree  6003.02843  9650.83950  6511.65053  -315.38534  1150.36676   201.64636
  E(xc)   -2772.88481 -2774.78224 -2772.56602     1.01043     5.70070     4.85155
  Local  -10833.25146-18457.49724-12215.28652   529.39700 -3332.54790 -1227.94126
  n-local -1260.32639 -1259.22988 -1258.42349    -8.31417    -0.80982    -5.06235
  augment   137.02780   139.29515   140.75930    -0.36703     2.33227     0.27704
  Kinetic 11611.54410 11706.77015 11666.17591   -16.75552   -73.10086   -74.72098
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -19.0953337    -14.1382971    -16.5217739      3.2691251      6.2763401      3.5948014
  in kB      -12.5160204     -9.2669349    -10.8291828      2.1427453      4.1138218      2.3562095
  external PRESSURE =     -10.8707127 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2444.40
      direct lattice vectors                 reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210 -0.033676850     0.000000000  0.074235440  0.000185589
     0.000000000 -0.033676850 13.470739210     0.000000000  0.000185589  0.074235440

  length of vectors
    13.470739210 13.470781306 13.470781306     0.074234976  0.074235672  0.074235672


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.475E+02 -.134E+02 -.759E+02   0.510E+02 0.146E+02 0.781E+02   -.357E+01 -.115E+01 -.226E+01   0.176E-02 0.149E-02 0.111E-03
   -.560E+02 0.692E+02 -.959E+02   0.565E+02 -.698E+02 0.965E+02   -.548E+00 0.645E+00 -.602E+00   0.201E-02 0.101E-02 0.817E-03
   -.520E+02 -.248E+02 -.185E+02   0.526E+02 0.258E+02 0.183E+02   -.614E+00 -.107E+01 0.237E+00   0.220E-02 -.545E-03 0.111E-02
   -.294E+02 -.392E+01 -.263E+01   0.329E+02 0.485E+01 0.518E+01   -.356E+01 -.872E+00 -.261E+01   0.197E-02 -.128E-02 0.970E-03
   -.553E+02 -.767E+02 -.491E+01   0.555E+02 0.801E+02 0.325E+01   -.155E+00 -.338E+01 0.169E+01   0.245E-02 -.119E-02 0.160E-02
   -.588E+02 -.773E+01 0.218E+01   0.582E+02 0.816E+01 -.333E+01   0.545E+00 -.501E+00 0.114E+01   0.155E-02 -.718E-03 0.220E-02
   -.397E+02 0.108E+03 -.434E+02   0.393E+02 -.109E+03 0.431E+02   0.426E+00 0.108E+01 0.244E+00   0.130E-02 0.195E-02 0.156E-02
   -.348E+02 0.149E+03 -.125E+03   0.345E+02 -.152E+03 0.126E+03   0.218E+00 0.294E+01 -.121E+01   0.197E-02 0.255E-02 0.995E-03
   -.951E+01 0.704E+02 0.261E+02   0.703E+01 -.713E+02 -.295E+02   0.252E+01 0.819E+00 0.342E+01   0.503E-03 0.401E-02 0.117E-02
   -.447E+02 0.224E+02 0.211E+02   0.418E+02 -.243E+02 -.239E+02   0.290E+01 0.195E+01 0.285E+01   0.774E-03 -.251E-02 0.323E-02
   -.331E+02 0.232E+02 0.747E+01   0.344E+02 -.207E+02 -.187E+01   -.133E+01 -.250E+01 -.556E+01   0.417E-03 0.438E-03 0.239E-02
   -.973E+02 -.437E+02 0.117E+03   0.989E+02 0.443E+02 -.118E+03   -.152E+01 -.695E+00 0.126E+01   -.106E-02 -.122E-02 0.187E-02
   -.609E+02 -.905E+02 0.914E+02   0.629E+02 0.920E+02 -.919E+02   -.195E+01 -.144E+01 0.645E+00   -.865E-03 -.226E-02 0.273E-04
   0.357E+02 -.242E+01 0.102E+03   -.358E+02 -.818E+00 -.109E+03   0.112E+00 0.324E+01 0.675E+01   0.799E-03 -.208E-02 -.345E-02
   0.147E+03 0.616E+02 -.623E+01   -.149E+03 -.622E+02 0.734E+01   0.134E+01 0.624E+00 -.103E+01   0.178E-02 -.335E-03 -.221E-02
   0.129E+03 0.101E+03 0.506E+01   -.130E+03 -.101E+03 -.514E+01   0.147E+01 0.885E+00 -.517E-01   0.192E-02 0.754E-03 -.118E-03
   -.135E+02 -.715E+02 0.703E+02   0.172E+02 0.780E+02 -.687E+02   -.360E+01 -.655E+01 -.168E+01   0.505E-03 -.170E-02 -.197E-02
   -.103E+03 0.109E+02 0.627E+02   0.105E+03 -.126E+02 -.629E+02   -.196E+01 0.160E+01 0.263E+00   -.279E-02 -.178E-02 -.166E-02
   -.140E+03 -.168E+02 0.240E+02   0.142E+03 0.164E+02 -.243E+02   -.223E+01 0.408E+00 0.333E+00   -.274E-02 -.244E-02 -.129E-02
   -.250E+02 -.249E+01 0.372E+02   0.225E+02 -.287E+01 -.403E+02   0.251E+01 0.537E+01 0.313E+01   -.158E-02 -.268E-02 -.159E-02
   0.626E+02 -.843E+02 0.127E+02   -.640E+02 0.852E+02 -.120E+02   0.144E+01 -.808E+00 -.707E+00   0.386E-03 -.253E-02 -.139E-02
   0.927E+02 -.595E+02 0.639E+02   -.947E+02 0.595E+02 -.640E+02   0.198E+01 -.513E-01 0.608E-01   0.207E-02 -.267E-02 -.138E-02
   -.343E+02 -.159E+02 -.258E+02   0.352E+02 0.194E+02 0.282E+02   -.933E+00 -.352E+01 -.234E+01   -.196E-02 -.374E-03 -.184E-02
   -.422E+02 0.283E+02 -.466E+02   0.431E+02 -.283E+02 0.475E+02   -.968E+00 -.327E-01 -.926E+00   -.712E-03 0.348E-03 -.641E-03
   0.345E+02 -.468E+02 -.113E+02   -.349E+02 0.478E+02 0.116E+02   0.494E+00 -.111E+01 -.333E+00   -.761E-03 -.563E-04 -.391E-03
   -.286E+02 -.311E+02 -.211E+02   0.301E+02 0.341E+02 0.240E+02   -.154E+01 -.297E+01 -.295E+01   -.124E-02 -.133E-02 -.968E-03
   0.107E+03 -.653E+02 -.188E+01   -.109E+03 0.671E+02 0.569E+00   0.231E+01 -.180E+01 0.128E+01   -.968E-03 0.300E-03 -.450E-03
   0.983E+02 -.188E+02 -.292E+02   -.991E+02 0.188E+02 0.285E+02   0.912E+00 0.388E-02 0.772E+00   -.827E-03 -.276E-03 -.248E-03
   0.297E+02 0.525E+02 -.660E+02   -.294E+02 -.538E+02 0.659E+02   -.397E+00 0.128E+01 0.137E+00   -.338E-03 0.843E-05 -.693E-03
   -.475E+02 0.836E+02 -.784E+02   0.500E+02 -.858E+02 0.801E+02   -.247E+01 0.215E+01 -.168E+01   -.159E-03 0.688E-03 -.756E-03
   0.826E+02 0.256E+02 -.424E+02   -.846E+02 -.286E+02 0.399E+02   0.205E+01 0.301E+01 0.248E+01   0.153E-03 -.131E-03 -.566E-03
   0.650E+02 0.170E+02 -.501E+02   -.663E+02 -.207E+02 0.484E+02   0.128E+01 0.373E+01 0.174E+01   -.143E-02 -.168E-03 0.199E-03
   0.787E+02 -.566E+02 -.584E+02   -.745E+02 0.621E+02 0.592E+02   -.418E+01 -.546E+01 -.877E+00   -.687E-04 -.854E-03 0.151E-03
   0.263E+02 0.600E+02 -.142E+03   -.259E+02 -.614E+02 0.145E+03   -.404E+00 0.136E+01 -.255E+01   0.647E-03 -.108E-02 -.264E-04
   -.404E+02 0.537E+02 -.125E+03   0.414E+02 -.541E+02 0.126E+03   -.106E+01 0.508E+00 -.151E+01   0.158E-02 -.196E-02 0.847E-04
   0.710E+02 0.128E+02 -.329E+01   -.764E+02 -.176E+02 0.308E+01   0.541E+01 0.468E+01 0.256E+00   0.523E-03 -.253E-02 -.304E-03
   0.117E+03 -.869E+02 0.775E+02   -.117E+03 0.895E+02 -.797E+02   0.630E+00 -.262E+01 0.219E+01   0.378E-04 -.119E-02 -.109E-02
   0.135E+03 -.798E+02 0.647E+02   -.136E+03 0.807E+02 -.667E+02   0.108E+01 -.987E+00 0.208E+01   -.428E-03 -.965E-03 -.527E-03
   -.426E+02 -.971E+01 -.550E+02   0.444E+02 0.119E+02 0.615E+02   -.168E+01 -.222E+01 -.643E+01   0.177E-02 -.142E-02 0.823E-03
   -.163E+03 0.227E+01 0.343E+01   0.165E+03 -.291E+01 -.461E+01   -.205E+01 0.629E+00 0.115E+01   0.294E-02 -.280E-02 0.323E-03
   -.189E+03 -.182E+02 -.243E+02   0.191E+03 0.178E+02 0.244E+02   -.219E+01 0.378E+00 -.119E+00   0.308E-02 -.339E-02 0.943E-03
   -.761E+02 -.296E+02 0.200E+02   0.753E+02 0.286E+02 -.265E+02   0.672E+00 0.957E+00 0.651E+01   0.211E-02 -.220E-02 0.956E-03
   0.805E+02 -.506E+02 -.404E+02   -.819E+02 0.511E+02 0.411E+02   0.142E+01 -.489E+00 -.638E+00   0.343E-03 -.142E-02 0.446E-03
   0.130E+03 -.104E+02 -.149E+02   -.132E+03 0.107E+02 0.146E+02   0.213E+01 -.236E+00 0.302E+00   0.378E-03 -.125E-02 0.493E-03
   -.304E+02 -.801E+01 -.334E+02   0.302E+02 0.101E+02 0.373E+02   0.238E+00 -.202E+01 -.391E+01   0.181E-02 -.183E-02 0.499E-03
   0.481E+02 0.297E+02 0.786E+01   -.489E+02 -.300E+02 -.683E+01   0.854E+00 0.301E+00 -.102E+01   0.158E-02 -.114E-02 0.929E-03
   -.516E+02 -.606E+02 0.587E+02   0.522E+02 0.616E+02 -.583E+02   -.628E+00 -.969E+00 -.452E+00   0.263E-02 -.127E-02 0.133E-02
   -.413E+02 -.488E+02 0.121E+02   0.407E+02 0.496E+02 -.799E+01   0.710E+00 -.724E+00 -.408E+01   0.246E-02 -.227E-02 0.135E-02
   -.102E+03 -.791E+02 0.980E+02   0.104E+03 0.810E+02 -.981E+02   -.242E+01 -.186E+01 0.174E+00   0.301E-02 -.603E-03 0.303E-03
   -.195E+02 -.175E+02 0.920E+02   0.203E+02 0.174E+02 -.927E+02   -.781E+00 0.684E-01 0.638E+00   0.196E-02 -.530E-03 -.102E-02
   0.113E+03 0.447E+02 0.790E+02   -.114E+03 -.454E+02 -.792E+02   0.907E+00 0.696E+00 0.308E+00   0.116E-02 -.921E-03 -.104E-02
   0.138E+03 0.840E+02 0.271E+02   -.140E+03 -.863E+02 -.269E+02   0.259E+01 0.225E+01 -.312E+00   0.351E-03 -.107E-02 0.217E-03
   0.745E+02 0.300E+02 0.627E+02   -.733E+02 -.312E+02 -.663E+02   -.118E+01 0.117E+01 0.361E+01   -.352E-03 -.857E-03 -.132E-02
   -.181E+02 -.450E+02 0.118E+02   0.172E+02 0.484E+02 -.163E+02   0.101E+01 -.338E+01 0.453E+01   0.148E-02 0.816E-03 -.144E-02
   0.375E+02 -.161E+02 -.701E+02   -.392E+02 0.179E+02 0.759E+02   0.169E+01 -.173E+01 -.574E+01   0.388E-03 0.112E-02 -.478E-03
   0.161E+03 0.211E+02 0.456E+01   -.163E+03 -.219E+02 -.611E+01   0.245E+01 0.733E+00 0.152E+01   -.992E-03 0.887E-03 -.886E-03
   0.157E+03 0.155E+02 -.281E+02   -.159E+03 -.161E+02 0.279E+02   0.154E+01 0.610E+00 0.249E+00   -.985E-03 0.739E-03 -.101E-02
   -.162E+02 -.384E+02 -.252E+02   0.179E+02 0.366E+02 0.180E+02   -.171E+01 0.177E+01 0.730E+01   0.199E-04 0.101E-02 -.774E-03
   -.151E+03 -.869E+02 -.125E+03   0.153E+03 0.877E+02 0.126E+03   -.172E+01 -.709E+00 -.859E+00   0.149E-02 0.149E-02 -.898E-03
   -.145E+03 -.396E+02 -.996E+02   0.147E+03 0.393E+02 0.999E+02   -.229E+01 0.275E+00 -.342E+00   0.133E-02 0.149E-02 -.567E-03
   0.341E+01 -.261E+02 -.152E+02   -.945E+01 0.295E+02 0.176E+02   0.602E+01 -.346E+01 -.245E+01   -.143E-02 0.127E-02 0.405E-03
   0.359E+02 -.375E+02 0.105E+03   -.363E+02 0.380E+02 -.107E+03   0.488E+00 -.563E+00 0.263E+01   -.116E-02 0.149E-02 -.815E-04
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   -.372E+02 0.289E+02 -.383E+02   0.411E+02 -.315E+02 0.414E+02   -.396E+01 0.266E+01 -.319E+01   -.108E-03 0.103E-03 0.204E-03
   -.403E+02 -.252E+02 -.964E+01   0.451E+02 0.289E+02 0.973E+01   -.473E+01 -.360E+01 -.808E-01   -.993E-03 0.398E-03 -.529E-03
   0.556E+02 0.321E+02 0.183E+02   -.604E+02 -.355E+02 -.184E+02   0.486E+01 0.338E+01 0.947E-01   0.149E-03 0.733E-03 -.500E-03
   0.415E+02 0.311E+02 0.387E+02   -.448E+02 -.356E+02 -.412E+02   0.325E+01 0.446E+01 0.244E+01   0.757E-03 -.720E-04 -.739E-04
   0.478E+02 0.297E+02 0.113E+02   -.537E+02 -.297E+02 -.122E+02   0.589E+01 0.378E-01 0.831E+00   0.852E-03 -.441E-03 -.145E-03
   -.455E+02 -.332E+02 -.476E+02   0.484E+02 0.375E+02 0.504E+02   -.283E+01 -.429E+01 -.280E+01   -.110E-03 -.625E-03 -.731E-03
   -.679E+02 -.699E+01 -.524E+02   0.736E+02 0.633E+01 0.540E+02   -.576E+01 0.668E+00 -.155E+01   -.508E-03 -.381E-03 -.423E-03
   0.662E+01 -.258E+02 -.576E+02   -.835E+01 0.274E+02 0.628E+02   0.173E+01 -.164E+01 -.519E+01   0.101E-03 0.797E-03 -.406E-04
   0.733E+02 0.117E+02 0.108E+00   -.790E+02 -.125E+02 0.101E+01   0.573E+01 0.808E+00 -.113E+01   0.167E-03 0.417E-03 0.197E-03
   -.338E+02 -.269E+02 0.651E+02   0.353E+02 0.294E+02 -.701E+02   -.152E+01 -.248E+01 0.511E+01   0.488E-03 0.458E-03 0.551E-04
   -.412E+02 -.187E+02 0.138E+02   0.470E+02 0.198E+02 -.148E+02   -.576E+01 -.111E+01 0.986E+00   -.188E-04 0.112E-03 -.197E-03
   -.410E+02 0.216E+02 0.634E+02   0.433E+02 -.230E+02 -.687E+02   -.235E+01 0.134E+01 0.527E+01   0.653E-03 0.191E-03 -.925E-04
   0.243E+02 -.179E+02 -.570E+02   -.267E+02 0.193E+02 0.623E+02   0.242E+01 -.137E+01 -.524E+01   -.552E-04 0.789E-04 -.867E-04
   0.229E+02 0.499E+02 0.548E+02   -.229E+02 -.550E+02 -.579E+02   0.455E-01 0.507E+01 0.301E+01   -.127E-02 -.581E-03 0.477E-03
   0.381E+02 0.214E+02 0.614E+02   -.416E+02 -.220E+02 -.660E+02   0.353E+01 0.612E+00 0.464E+01   -.802E-03 -.118E-02 0.719E-03
   -.800E-01 -.463E+02 -.372E+02   -.267E-01 0.515E+02 0.402E+02   0.116E+00 -.510E+01 -.297E+01   -.600E-03 -.454E-03 0.430E-03
   -.276E+02 -.339E+02 -.467E+02   0.310E+02 0.344E+02 0.515E+02   -.335E+01 -.481E+00 -.478E+01   -.752E-03 -.357E-03 0.267E-03
   0.381E+02 -.157E+02 -.446E+02   -.403E+02 0.171E+02 0.500E+02   0.210E+01 -.135E+01 -.536E+01   0.894E-05 0.427E-03 0.437E-03
   0.441E+02 -.293E+02 -.180E+02   -.489E+02 0.324E+02 0.184E+02   0.484E+01 -.309E+01 -.417E+00   -.166E-03 0.109E-02 0.823E-04
   -.145E+02 0.258E+02 0.249E+02   0.168E+02 -.273E+02 -.300E+02   -.222E+01 0.150E+01 0.509E+01   -.960E-04 -.391E-04 -.595E-03
   -.398E+02 0.358E+02 0.207E+02   0.448E+02 -.388E+02 -.212E+02   -.495E+01 0.293E+01 0.459E+00   -.111E-03 -.271E-03 0.123E-03
   0.563E+02 0.233E+01 0.315E+02   -.619E+02 -.419E+01 -.359E+02   0.561E+01 0.183E+01 0.432E+01   0.516E-03 0.450E-04 0.283E-03
   0.928E+01 -.184E+02 0.176E+02   -.122E+02 0.202E+02 -.224E+02   0.289E+01 -.184E+01 0.484E+01   -.145E-03 0.321E-03 -.369E-03
 -----------------------------------------------------------------------------------------------
   0.818E+01 0.450E+01 0.606E+02   -.162E-12 -.149E-12 0.164E-11   -.821E+01 -.455E+01 -.606E+02   -.402E-02 -.122E-01 -.207E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     12.60089      5.96205     11.85221        -0.037535     -0.010317     -0.025939
      0.29685      6.65808     12.44830         0.005900      0.038978     -0.015826
      0.38449      7.93396     11.86713        -0.021277     -0.087097      0.024905
     12.77469      8.05288     10.83638        -0.019549      0.061677     -0.058052
      1.30760      8.87555     12.30259         0.062349      0.037757      0.038116
      2.11929      8.45627     13.35171        -0.012455     -0.070247      0.002075
      2.04547      7.20444      0.44292         0.010912      0.059362     -0.027687
      1.13762      6.25383     -0.00245        -0.068453     -0.031039     -0.053755
      2.89767      7.16828      1.65885         0.036837     -0.060571      0.053291
      3.01492      9.31635      0.72054         0.036398      0.002184      0.048189
      3.65981      9.05848      3.08734        -0.010505     -0.000148      0.036888
      4.59312     10.08285      3.22623         0.000333     -0.044541     -0.080561
      4.67749     10.79171      4.42217        -0.027817      0.046758      0.134801
      3.82323     10.45427      5.47173         0.028999     -0.005709     -0.065898
      2.89483      9.41437      5.34065         0.005650      0.048804      0.083767
      2.81316      8.71722      4.15299         0.024348     -0.037735     -0.133390
      4.46543     12.25248      6.98583         0.026364     -0.042971     -0.004347
      5.85353     12.35448      7.01638        -0.038446     -0.055136     -0.025414
      6.43538      0.01221      7.61986         0.055104      0.009102      0.007196
      5.62537      1.01846      8.14367        -0.051112      0.007016     -0.005239
      4.23256      0.92349      8.06847         0.052527      0.055540      0.029122
      3.65801     13.27360      7.46888        -0.046990     -0.017580     -0.015306
      7.18154      2.03754      9.83654         0.011382     -0.060670      0.001032
      7.29915      3.40533     10.40564        -0.057654      0.025898     -0.038713
      6.33814      4.22036      9.79519         0.051611     -0.043617      0.026269
      5.65281      3.42678      8.75671        -0.024773     -0.012510     -0.035174
      6.13258      5.54962     10.14593        -0.055238      0.030520     -0.034900
      7.00672      6.02989     11.11028         0.053572     -0.028096      0.044871
      7.98764      5.22244     11.69572        -0.048868      0.069691     -0.004334
      8.15871      3.87926     11.38795         0.045633     -0.031426      0.036308
      8.84092      6.07393     12.54758         0.032193      0.019825      0.040428
      7.19903      7.42122     11.59206        -0.003993      0.033643      0.014289
      9.26141      8.53190     12.53336         0.002075      0.070401     -0.047082
     10.26621      8.50346      0.03511         0.007055      0.000369      0.010237
     11.25681      9.47591      0.06142         0.009418      0.088413     -0.065618
     11.22549     10.49935     12.62078         0.007908     -0.077170      0.044964
     10.18869     10.60664     11.69385         0.009461      0.008208     -0.009153
      9.20803      9.62169     11.64405        -0.005217     -0.074785      0.045595
     12.58082     11.97184      0.39466         0.039012      0.015496     -0.006916
      0.44959     12.10338      0.76925        -0.008455     -0.007518     -0.036685
      0.76811     12.49752      2.07250         0.041088      0.008422      0.030542
     13.20824     12.79383      2.96412        -0.040031     -0.002225      0.034804
     11.87398     12.76953      2.53465         0.022765      0.019006      0.066139
     11.55497     12.34474      1.26347        -0.031073      0.000057     -0.020182
     12.55744     12.30495      5.25980         0.016708      0.028996     -0.053607
     12.61066     13.01601      6.53827         0.003121      0.031168      0.015420
      0.19312      0.46626      6.50435        -0.015609     -0.004757     -0.037647
      0.67484      0.52297      5.07898         0.054193      0.043778     -0.006020
      0.61227      1.15433      7.63659         0.023239      0.033038      0.094145
     13.31585      0.94490      8.78685         0.020781     -0.018404     -0.006707
     12.15272      0.18030      8.76455         0.014666      0.028642      0.032790
     11.78705     12.87134      7.64386        -0.010645     -0.054777     -0.112276
     11.45874      0.28201     10.05948        -0.021761     -0.008876     -0.026284
      0.04728      1.46771     10.19944         0.025415     -0.002082      0.027211
     11.92442      1.44366     12.21421        -0.010499     -0.003559     -0.013582
     10.57499      1.45549     12.61229         0.012708     -0.010544     -0.034071
     10.21071      1.92985      0.41051        -0.047151      0.000825      0.017609
     11.18268      2.39207      1.29667         0.048157      0.008613      0.018811
     12.52742      2.36103      0.92130        -0.020276      0.018806      0.053164
     12.89972      1.86138     13.13690         0.033553     -0.005527     -0.029106
      9.78823      3.37727      3.05518        -0.029378      0.017794     -0.032342
      8.84048      4.02362      2.25109         0.070015     -0.038382      0.009663
      7.77335      4.70339      2.84132        -0.035253      0.020844      0.013177
      7.64396      4.74188      4.22788         0.038409     -0.049198      0.014722
      8.58807      4.07911      5.02865        -0.077882      0.053037     -0.020533
      9.64905      3.39552      4.45095         0.017936     -0.012546     -0.010673
      5.40973      5.36461      5.39255         0.033265      0.033137      0.011435
      5.13504      6.50313      6.33797         0.013419      0.002018     -0.012175
      6.24481      7.35665      6.32611        -0.026431     -0.028984     -0.030625
      7.18741      6.87081      5.29800         0.024445      0.030523     -0.029247
      6.39233      8.43399      7.19119         0.006881      0.080026      0.059540
      5.32320      8.63955      8.05049        -0.007009     -0.020647      0.001910
      4.16914      7.85465      8.01338         0.020811      0.036175      0.008303
      4.04282      6.75377      7.16837        -0.009266     -0.083212     -0.064885
      3.16715      8.47717      8.92120        -0.017578      0.005498      0.017496
      5.12582      9.73639      9.02331        -0.046464     -0.024629     -0.004931
      3.06287     10.76495      9.99012        -0.058162     -0.026413     -0.022929
      1.69902     10.91971      9.71827         0.037344     -0.034690     -0.006460
      1.02968     12.08797     10.06688        -0.046771     -0.012303     -0.014964
      1.73323     13.16658     10.60437         0.041066      0.037016      0.015556
      3.06320     12.96903     10.99202        -0.051513      0.037562     -0.000500
      3.72088     11.77287     10.71172         0.034980      0.021786      0.027901
      1.49179      3.62120     10.04734         0.008114      0.016447     -0.053867
      0.09226      3.04241     10.19965        -0.007799      0.009488     -0.051696
     12.56743      3.57116      9.20986         0.033439      0.032625     -0.072771
     12.96618      4.28749      8.12979        -0.044524     -0.039523      0.058302
      0.90450      4.51272      7.85270         0.047480     -0.000804      0.002396
      1.85987      4.16677      8.74729        -0.040229      0.000912     -0.002878
     11.07764      5.85191      7.91440        -0.042127      0.022490      0.023107
     10.87065      6.97978      6.99610        -0.006674     -0.024950      0.042006
     11.51626      6.69710      5.78477         0.012346      0.009152     -0.070704
     12.30419      5.45268      5.97591        -0.035689      0.046008      0.033415
     11.39231      7.52558      4.66796         0.022585     -0.080863      0.101083
     10.63389      8.67170      4.88016         0.009115     -0.019036     -0.044288
     10.11101      9.00085      6.13112        -0.014358     -0.024314      0.072636
     10.18844      8.16212      7.23479        -0.031079      0.104172     -0.096535
      9.33511     10.24932      6.00318         0.011552     -0.037183     -0.048478
     10.10096      9.65744      3.89886         0.014956     -0.037536      0.007078
      8.61653     11.68543      4.11684         0.005322     -0.085268     -0.010499
      7.82208     11.57580      2.97187        -0.038011      0.037864     -0.014234
      7.02692     12.64721      2.55849         0.044513     -0.121730     -0.017780
      7.02994      0.36094      3.33741        -0.014013      0.079812      0.021171
      7.86964      0.48426      4.44916         0.034535     -0.050161      0.012060
      8.66392     12.89419      4.81740        -0.035893      0.115189      0.027388
      5.58262      1.72482      1.93942         0.001451     -0.013523      0.041685
      4.39383      2.45200      2.04272        -0.028006      0.014623     -0.048802
      3.75255      2.86616      0.87612         0.011930     -0.006706      0.092179
      4.27863      2.51733     13.09189         0.018552     -0.011892     -0.031299
      5.46325      1.78559     13.01326         0.029829     -0.019183      0.046521
      6.13493      1.41287      0.69681        -0.016428      0.003611     -0.094573
     12.06148      6.85741     10.93397         0.019690     -0.036465      0.043047
      3.39802      8.48628      1.81460        -0.017357     -0.011609     -0.066493
      6.18641      2.12697      8.82769        -0.005722      0.001857     -0.008941
      8.40241      7.41162     12.34303         0.021719      0.053872      0.018139
     13.38888     13.00451      4.36223        -0.038077     -0.052510     -0.014164
     12.28273      1.02610     10.90060         0.031447      0.036803     -0.005470
      6.71999      5.61944      4.88244         0.000031     -0.053265     -0.025022
      3.76799      9.64321      9.45709        -0.013176      0.015610      0.029962
     12.04686      5.01849      7.32335         0.013908      0.014668     -0.019493
      9.31070     10.56603      4.63974        -0.015218     -0.000888      0.035594
      3.78386     11.07881      6.69044         0.018942      0.029947      0.079461
     12.17561      4.83971     12.10090         0.005863      0.100699     -0.038751
     12.53088      8.96163     10.05052         0.042589     -0.177213      0.139361
      3.09913      6.23430      2.42463        -0.044916      0.171718     -0.135997
      3.32303     10.48986      0.57881         0.001739     -0.061487      0.042125
     12.25523     11.44379     12.61166        -0.017729     -0.056452     -0.047095
      7.76501      1.02197     10.17911        -0.069572      0.083951     -0.037708
      4.79670      3.80519      7.96674         0.067726     -0.045281      0.048441
      9.75993      5.71065     13.26567        -0.058235      0.042684     -0.038311
      6.48501      8.39099     11.38055         0.050031     -0.032750      0.010146
     10.93588      2.76311      2.60879         0.007326      0.012118      0.011618
     11.94758     11.27231      5.02140        -0.016631     -0.059927     -0.061713
      1.50289      1.26127      4.57401        -0.069423     -0.058434      0.066436
     10.35004     13.28792     10.27794         0.013920     -0.013431     -0.021896
      2.25371      3.69228     11.01761         0.029809      0.004206      0.001852
      1.23348      0.98493     10.83810        -0.020507      0.074769      0.000509
      4.71060      4.41621      5.10735        -0.040486     -0.084632     -0.042534
      8.18200      7.43059      4.85494        -0.053279     -0.023635      0.028610
      2.02789      8.07665      9.13309         0.013991     -0.003772     -0.003840
      5.93929     10.57437      9.36208         0.043549      0.082973      0.040781
      6.20105      1.43296      3.14346         0.004911      0.014708      0.012553
     10.52360      5.64297      8.99349         0.004652      0.035915     -0.066002
     13.05650      4.89271      5.20097         0.079051     -0.075274     -0.080140
      8.77914     10.86493      6.90654        -0.075665      0.097899      0.113337
     10.24217      9.67912      2.69100         0.029974     -0.033161      0.000125
      1.34974      9.88440     11.89293         0.011627     -0.058564      0.033174
      1.04211      5.26612      0.45335        -0.005172      0.051489     -0.031385
      5.22889     10.35618      2.38553        -0.028100     -0.021904      0.019337
      5.38474     11.61344      4.51531         0.001767      0.006145      0.024856
      2.21678      9.19470      6.16680         0.022911      0.018578     -0.009545
      2.07313      7.92615      4.03913        -0.008689     -0.012504     -0.024796
      6.49695     11.54955      6.67213         0.013995     -0.037278     -0.016790
      7.51922      0.06887      7.70598        -0.001634      0.004664      0.008426
      3.60866      1.70473      8.49221        -0.019353      0.047213      0.029359
      2.58067     13.13048      7.46207        -0.003422     -0.000367      0.000826
      5.36955      6.16895      9.67366         0.041042     -0.024583      0.019790
      8.93786      3.27002     11.84946        -0.035798      0.028171     -0.015608
     10.28898      7.69189      0.75838        -0.005252      0.077970     -0.068270
     12.03260      9.42913      0.82452         0.001485      0.020349     -0.016161
     10.14414     11.45786     11.01312         0.014009     -0.067066      0.052043
      8.40450      9.71341     10.91385         0.000685     -0.024294      0.007657
      1.24669     11.84640      0.07309         0.017309     -0.010245     -0.023443
      1.81024     12.53016      2.39136         0.004586      0.000215      0.004740
     11.07642     13.05943      3.21693        -0.011438      0.009814      0.025676
     10.51539     12.27536      0.94672         0.003741      0.000252     -0.006899
      1.47576      1.81690      7.60396         0.003472      0.004244      0.015983
     10.92413     12.20322      7.67674         0.011831      0.003533     -0.014927
      9.80841      1.08532     11.93614        -0.024608     -0.017940     -0.032050
      9.16330      1.89000      0.70727        -0.006218     -0.003038     -0.001912
     13.28605      2.67804      1.63668         0.023929      0.014062      0.039230
      0.48647      1.82484     12.88127         0.013548     -0.003946     -0.007343
      8.97141      4.06464      1.17301         0.015006     -0.009420      0.005379
      7.05622      5.24015      2.21561         0.031561     -0.025038      0.038865
      8.49854      4.12430      6.11624        -0.021468      0.012471      0.006511
     10.39785      2.88935      5.06466        -0.027878      0.022787     -0.037867
      7.26621      9.08493      7.19777        -0.006076      0.009715      0.009851
      3.14810      6.13568      7.15200        -0.003877     -0.008383     -0.007907
      1.12423     10.11983      9.26264        -0.023733     -0.048406     -0.024953
     13.43121     12.11071      9.90666        -0.012282      0.001207     -0.008738
      3.59163      0.29915     11.53930         0.029059      0.058372      0.030595
      4.76069     11.65392     11.00390        -0.004270      0.003010      0.003843
     13.22925      3.33870     11.20815        -0.001236      0.036642      0.032579
     11.51042      3.40339      9.41318         0.006683      0.006325     -0.004579
      1.17892      4.99318      6.91066        -0.018890     -0.036412      0.062473
      2.91257      4.38336      8.56855        -0.007305     -0.009040      0.004992
     11.82789      7.27913      3.70065         0.021175     -0.029984     -0.037253
      9.73712      8.40498      8.19560        -0.024371      0.026915      0.036373
      7.80178     10.63867      2.42085        -0.016108     -0.067377     -0.050640
      6.37134     12.53469      1.69669         0.003231     -0.025672     -0.015293
      7.85469      1.41868      5.00098         0.008909      0.082464      0.055584
      9.29478     12.98679      5.69850         0.002363      0.023336      0.022871
      4.00477      2.69615      3.03090        -0.020410      0.018334      0.036344
      2.83211      3.44660      0.95147        -0.004317      0.013590      0.023887
      5.88196      1.51106     12.04609         0.022758     -0.015035     -0.030030
      7.07144      0.86233      0.62108         0.005113     -0.004704     -0.017195
     11.27683      6.60693     10.32547        -0.031393     -0.020169     -0.019726
      3.76068      2.84623     12.19167         0.016820     -0.020201      0.027973
 -----------------------------------------------------------------------------------
    total drift:                               -0.037190     -0.064893      0.034090


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.4911128742 eV

  energy  without entropy=    -1428.5433274506  energy(sigma->0) =    -1428.50851773
 


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




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




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




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



 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.7391472E-01  (-0.7873235E+00)
 number of electron     692.0000051 magnetization 
 augmentation part       29.5275594 magnetization 

  free energy =  -0.142841720387E+04  energy without entropy=  -0.142846550455E+04


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




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



 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1870082E-01  (-0.2880934E-01)
 number of electron     692.0000051 magnetization 
 augmentation part       29.5295165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8546
  0.8546

  free energy =  -0.142843590469E+04  energy without entropy=  -0.142848638208E+04


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




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



 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.3542845E-02  (-0.1171878E-02)
 number of electron     692.0000051 magnetization 
 augmentation part       29.5281992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1947
  0.8939  1.4955

  free energy =  -0.142843236184E+04  energy without entropy=  -0.142848095728E+04


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




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



 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.1451839E-02  (-0.5891267E-03)
 number of electron     692.0000052 magnetization 
 augmentation part       29.5290731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2621
  2.0791  0.9730  0.7342

  free energy =  -0.142843091000E+04  energy without entropy=  -0.142847958817E+04


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




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



 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.5075717E-04  (-0.1588542E-03)
 number of electron     692.0000052 magnetization 
 augmentation part       29.5280043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2940
  2.3025  1.1029  1.1029  0.6678

  free energy =  -0.142843085924E+04  energy without entropy=  -0.142847895963E+04


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




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



 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.1942507E-04  (-0.2111603E-04)
 number of electron     692.0000052 magnetization 
 augmentation part       29.5280125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2828
  2.2796  1.2602  1.2602  0.7001  0.9136

  free energy =  -0.142843083982E+04  energy without entropy=  -0.142847868630E+04


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




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



 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.1619070E-04  (-0.4608920E-05)
 number of electron     692.0000052 magnetization 
 augmentation part       29.5280540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2981
  2.4505  1.4180  1.4180  0.6952  0.9033  0.9033

  free energy =  -0.142843082363E+04  energy without entropy=  -0.142847851339E+04


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




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



 eigenvalue-minimisations  :   632
 total energy-change (2. order) : 0.1101219E-04  (-0.7164039E-06)
 number of electron     692.0000052 magnetization 
 augmentation part       29.5280299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3141
  2.5093  1.5498  1.5498  0.7048  0.8719  1.0066  1.0066

  free energy =  -0.142843081262E+04  energy without entropy=  -0.142847829073E+04


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




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



 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.8644434E-05  (-0.7881710E-06)
 number of electron     692.0000052 magnetization 
 augmentation part       29.5280299 magnetization 

  free energy =  -0.142843080397E+04  energy without entropy=  -0.142847808550E+04


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7089  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -57.1071       2 -55.1829       3 -55.2030       4 -57.1518       5 -55.0566
       6 -55.2509       7 -55.2633       8 -55.1575       9 -57.2238      10 -57.2280
      11 -55.3364      12 -54.4224      13 -54.3065      14 -55.8399      15 -54.3634
      16 -54.4769      17 -55.6358      18 -54.2197      19 -54.3230      20 -55.3600
      21 -54.3768      22 -54.2139      23 -57.3995      24 -55.4950      25 -55.4917
      26 -57.4343      27 -55.4049      28 -55.5057      29 -55.4710      30 -55.3268
      31 -57.3782      32 -57.4167      33 -55.2936      34 -54.1033      35 -54.0552
      36 -55.4068      37 -53.8662      38 -54.1217      39 -55.5513      40 -54.1263
      41 -54.2949      42 -55.2366      43 -54.2489      44 -54.1122      45 -57.2784
      46 -55.3139      47 -55.3945      48 -57.3006      49 -55.2636      50 -55.4620
      51 -55.2367      52 -55.1824      53 -56.9255      54 -57.4756      55 -55.3481
      56 -54.1852      57 -54.2724      58 -55.6740      59 -54.1545      60 -54.2521
      61 -55.9626      62 -54.3753      63 -54.5528      64 -55.3926      65 -54.6575
      66 -54.4996      67 -57.1932      68 -55.3838      69 -55.3833      70 -57.2790
      71 -55.2238      72 -55.3300      73 -55.3738      74 -55.3082      75 -57.3178
      76 -57.1583      77 -55.3023      78 -54.1641      79 -54.2194      80 -55.7451
      81 -54.1282      82 -54.1801      83 -56.4397      84 -55.0183      85 -55.0166
      86 -56.0357      87 -55.1718      88 -54.6143      89 -57.8686      90 -55.5973
      91 -55.6080      92 -57.6996      93 -55.4082      94 -55.4447      95 -55.4232
      96 -55.3970      97 -57.3314      98 -57.2957      99 -55.4384     100 -54.5318
     101 -54.4196     102 -55.8620     103 -54.2976     104 -54.5076     105 -55.4610
     106 -53.7795     107 -53.8405     108 -53.6433     109 -53.9682     110 -54.0378
     111 -70.2061     112 -70.5614     113 -70.8519     114 -70.8148     115 -70.6667
     116 -70.5396     117 -70.5760     118 -70.7010     119 -71.1778     120 -70.8191
     121 -77.2170     122 -75.8257     123 -75.8664     124 -75.9904     125 -75.9838
     126 -76.8253     127 -76.1127     128 -76.1887     129 -76.1522     130 -76.1455
     131 -77.2746     132 -76.0427     133 -75.9776     134 -75.5200     135 -75.7347
     136 -77.1789     137 -75.7995     138 -76.0446     139 -76.0156     140 -75.8421
     141 -77.1488     142 -76.7059     143 -76.3800     144 -75.9965     145 -75.9783
     146 -37.9567     147 -38.0945     148 -37.6436     149 -37.6333     150 -37.7793
     151 -37.7660     152 -37.4478     153 -37.5075     154 -37.7219     155 -37.6478
     156 -38.4374     157 -38.2400     158 -37.2983     159 -37.3754     160 -36.9673
     161 -37.2459     162 -37.3240     163 -37.4320     164 -37.5661     165 -37.4454
     166 -38.2903     167 -38.1195     168 -37.2289     169 -37.7251     170 -37.3927
     171 -37.4350     172 -37.6113     173 -37.7436     174 -38.0165     175 -37.8745
     176 -38.1864     177 -38.2844     178 -37.2580     179 -37.6885     180 -37.3441
     181 -37.2120     182 -37.8319     183 -38.0770     184 -38.1897     185 -37.7176
     186 -38.2757     187 -38.3179     188 -37.6537     189 -37.7275     190 -37.5394
     191 -37.7961     192 -36.8455     193 -37.0269     194 -37.3013     195 -37.5558
     196 -39.7770     197 -36.8247
 
 
 
 E-fermi :  -0.3700     XC(G=0):  -7.3693     alpha+bet : -6.2189


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9891      2.00000
      2     -22.6635      2.00000
      3     -22.6581      2.00000
      4     -22.6314      2.00000
      5     -22.6095      2.00000
      6     -22.5900      2.00000
      7     -22.5716      2.00000
      8     -22.4937      2.00000
      9     -22.4538      2.00000
     10     -22.4302      2.00000
     11     -22.4025      2.00000
     12     -22.3776      2.00000
     13     -22.3337      2.00000
     14     -22.2848      2.00000
     15     -22.2489      2.00000
     16     -22.1683      2.00000
     17     -22.1239      2.00000
     18     -21.9787      2.00000
     19     -21.9588      2.00000
     20     -21.8909      2.00000
     21     -21.8439      2.00000
     22     -21.8188      2.00000
     23     -21.7984      2.00000
     24     -21.7909      2.00000
     25     -21.4454      2.00000
     26     -20.2355      2.00000
     27     -19.9459      2.00000
     28     -19.8642      2.00000
     29     -19.8522      2.00000
     30     -19.7628      2.00000
     31     -19.7293      2.00000
     32     -19.7240      2.00000
     33     -19.6928      2.00000
     34     -19.6541      2.00000
     35     -19.3593      2.00000
     36     -18.1511      2.00000
     37     -18.0726      2.00000
     38     -17.9575      2.00000
     39     -17.9356      2.00000
     40     -17.7032      2.00000
     41     -17.2660      2.00000
     42     -17.1186      2.00000
     43     -17.0894      2.00000
     44     -16.9623      2.00000
     45     -16.8833      2.00000
     46     -16.8265      2.00000
     47     -16.7538      2.00000
     48     -16.6647      2.00000
     49     -16.5593      2.00000
     50     -16.3902      2.00000
     51     -16.0065      2.00000
     52     -15.9301      2.00000
     53     -15.8510      2.00000
     54     -15.7371      2.00000
     55     -15.5739      2.00000
     56     -15.3426      2.00000
     57     -15.2688      2.00000
     58     -15.2145      2.00000
     59     -15.0654      2.00000
     60     -14.9759      2.00000
     61     -14.9453      2.00000
     62     -14.7678      2.00000
     63     -14.7323      2.00000
     64     -14.6944      2.00000
     65     -14.4074      2.00000
     66     -14.3269      2.00000
     67     -14.2682      2.00000
     68     -14.1937      2.00000
     69     -14.1777      2.00000
     70     -14.1545      2.00000
     71     -14.0553      2.00000
     72     -14.0070      2.00000
     73     -13.9662      2.00000
     74     -13.9535      2.00000
     75     -13.8996      2.00000
     76     -13.8416      2.00000
     77     -13.6849      2.00000
     78     -13.6355      2.00000
     79     -13.4617      2.00000
     80     -13.3692      2.00000
     81     -13.0222      2.00000
     82     -12.8786      2.00000
     83     -12.8690      2.00000
     84     -12.7516      2.00000
     85     -12.6319      2.00000
     86     -12.5563      2.00000
     87     -12.5131      2.00000
     88     -12.4907      2.00000
     89     -12.4186      2.00000
     90     -12.2597      2.00000
     91     -12.1500      2.00000
     92     -11.9841      2.00000
     93     -11.9349      2.00000
     94     -11.7169      2.00000
     95     -11.7024      2.00000
     96     -11.5850      2.00000
     97     -11.4466      2.00000
     98     -11.4091      2.00000
     99     -11.3205      2.00000
    100     -11.1854      2.00000
    101     -11.1565      2.00000
    102     -11.0469      2.00000
    103     -11.0173      2.00000
    104     -10.9842      2.00000
    105     -10.9627      2.00000
    106     -10.8844      2.00000
    107     -10.8194      2.00000
    108     -10.6751      2.00000
    109     -10.6323      2.00000
    110     -10.5359      2.00000
    111     -10.5184      2.00000
    112     -10.5082      2.00000
    113     -10.3970      2.00000
    114     -10.3628      2.00000
    115     -10.3131      2.00000
    116     -10.2562      2.00000
    117     -10.2396      2.00000
    118     -10.1727      2.00000
    119     -10.1638      2.00000
    120     -10.0753      2.00000
    121     -10.0247      2.00000
    122      -9.9854      2.00000
    123      -9.9019      2.00000
    124      -9.7881      2.00000
    125      -9.6824      2.00000
    126      -9.5427      2.00000
    127      -9.4437      2.00000
    128      -9.4013      2.00000
    129      -9.2936      2.00000
    130      -9.1902      2.00000
    131      -9.1618      2.00000
    132      -9.0965      2.00000
    133      -9.0679      2.00000
    134      -9.0276      2.00000
    135      -8.9116      2.00000
    136      -8.8433      2.00000
    137      -8.7982      2.00000
    138      -8.7874      2.00000
    139      -8.7590      2.00000
    140      -8.6959      2.00000
    141      -8.6536      2.00000
    142      -8.4314      2.00000
    143      -8.3798      2.00000
    144      -8.3092      2.00000
    145      -8.2537      2.00000
    146      -8.1189      2.00000
    147      -8.0802      2.00000
    148      -8.0722      2.00000
    149      -7.9932      2.00000
    150      -7.8977      2.00000
    151      -7.8410      2.00000
    152      -7.8206      2.00000
    153      -7.7743      2.00000
    154      -7.7702      2.00000
    155      -7.6970      2.00000
    156      -7.6476      2.00000
    157      -7.6047      2.00000
    158      -7.5527      2.00000
    159      -7.5129      2.00000
    160      -7.4076      2.00000
    161      -7.3779      2.00000
    162      -7.3284      2.00000
    163      -7.2803      2.00000
    164      -7.1911      2.00000
    165      -7.1700      2.00000
    166      -7.1308      2.00000
    167      -7.1264      2.00000
    168      -7.1042      2.00000
    169      -7.0965      2.00000
    170      -7.0643      2.00000
    171      -7.0323      2.00000
    172      -7.0163      2.00000
    173      -6.9948      2.00000
    174      -6.9865      2.00000
    175      -6.9533      2.00000
    176      -6.9124      2.00000
    177      -6.8890      2.00000
    178      -6.8683      2.00000
    179      -6.8341      2.00000
    180      -6.8040      2.00000
    181      -6.7902      2.00000
    182      -6.7849      2.00000
    183      -6.7292      2.00000
    184      -6.7268      2.00000
    185      -6.6740      2.00000
    186      -6.6570      2.00000
    187      -6.6339      2.00000
    188      -6.6112      2.00000
    189      -6.5704      2.00000
    190      -6.5524      2.00000
    191      -6.4917      2.00000
    192      -6.4690      2.00000
    193      -6.4344      2.00000
    194      -6.4117      2.00000
    195      -6.3831      2.00000
    196      -6.3620      2.00000
    197      -6.3563      2.00000
    198      -6.3356      2.00000
    199      -6.3142      2.00000
    200      -6.2694      2.00000
    201      -6.2491      2.00000
    202      -6.2105      2.00000
    203      -6.1821      2.00000
    204      -6.1712      2.00000
    205      -6.1332      2.00000
    206      -6.1125      2.00000
    207      -6.0989      2.00000
    208      -6.0891      2.00000
    209      -6.0356      2.00000
    210      -6.0180      2.00000
    211      -5.9775      2.00000
    212      -5.9682      2.00000
    213      -5.9415      2.00000
    214      -5.9306      2.00000
    215      -5.8917      2.00000
    216      -5.8783      2.00000
    217      -5.8657      2.00000
    218      -5.8398      2.00000
    219      -5.8219      2.00000
    220      -5.8019      2.00000
    221      -5.7687      2.00000
    222      -5.7424      2.00000
    223      -5.7319      2.00000
    224      -5.6851      2.00000
    225      -5.6675      2.00000
    226      -5.6544      2.00000
    227      -5.6166      2.00000
    228      -5.5901      2.00000
    229      -5.5510      2.00000
    230      -5.5378      2.00000
    231      -5.5162      2.00000
    232      -5.5048      2.00000
    233      -5.4871      2.00000
    234      -5.4396      2.00000
    235      -5.4340      2.00000
    236      -5.3786      2.00000
    237      -5.3636      2.00000
    238      -5.3249      2.00000
    239      -5.3057      2.00000
    240      -5.2952      2.00000
    241      -5.2790      2.00000
    242      -5.2392      2.00000
    243      -5.2139      2.00000
    244      -5.1834      2.00000
    245      -5.1805      2.00000
    246      -5.1576      2.00000
    247      -5.1140      2.00000
    248      -5.0849      2.00000
    249      -5.0683      2.00000
    250      -5.0443      2.00000
    251      -5.0258      2.00000
    252      -4.9778      2.00000
    253      -4.9438      2.00000
    254      -4.9328      2.00000
    255      -4.9152      2.00000
    256      -4.8856      2.00000
    257      -4.8368      2.00000
    258      -4.8247      2.00000
    259      -4.8044      2.00000
    260      -4.7695      2.00000
    261      -4.7543      2.00000
    262      -4.6978      2.00000
    263      -4.6640      2.00000
    264      -4.6232      2.00000
    265      -4.6083      2.00000
    266      -4.5397      2.00000
    267      -4.4673      2.00000
    268      -4.3802      2.00000
    269      -4.3146      2.00000
    270      -4.2929      2.00000
    271      -4.2683      2.00000
    272      -4.1278      2.00000
    273      -4.1223      2.00000
    274      -4.0881      2.00000
    275      -4.0655      2.00000
    276      -3.9882      2.00000
    277      -3.9687      2.00000
    278      -3.8544      2.00000
    279      -3.7976      2.00000
    280      -3.7061      2.00000
    281      -3.6006      2.00000
    282      -3.5527      2.00000
    283      -3.4597      2.00000
    284      -3.4286      2.00000
    285      -3.4110      2.00000
    286      -3.3723      2.00000
    287      -3.2172      2.00000
    288      -3.1097      2.00000
    289      -3.0458      2.00000
    290      -2.9679      2.00000
    291      -2.9252      2.00000
    292      -2.8888      2.00000
    293      -2.8518      2.00000
    294      -2.8376      2.00000
    295      -2.8248      2.00000
    296      -2.7914      2.00000
    297      -2.7623      2.00000
    298      -2.7275      2.00000
    299      -2.7254      2.00000
    300      -2.6603      2.00000
    301      -2.6067      2.00000
    302      -2.6017      2.00000
    303      -2.5770      2.00000
    304      -2.5319      2.00000
    305      -2.4951      2.00000
    306      -2.4771      2.00000
    307      -2.4478      2.00000
    308      -2.3706      2.00000
    309      -2.3628      2.00000
    310      -2.3552      2.00000
    311      -2.3305      2.00000
    312      -2.2910      2.00000
    313      -2.2683      2.00000
    314      -2.2646      2.00000
    315      -2.2174      2.00000
    316      -2.2050      2.00000
    317      -2.1637      2.00000
    318      -2.0549      2.00000
    319      -1.9675      2.00000
    320      -1.9231      2.00000
    321      -1.8754      2.00000
    322      -1.8326      2.00000
    323      -1.8267      2.00000
    324      -1.8068      2.00000
    325      -1.7842      2.00000
    326      -1.7704      2.00000
    327      -1.7584      2.00000
    328      -1.7227      2.00000
    329      -1.6591      2.00000
    330      -1.6239      2.00000
    331      -1.6124      2.00000
    332      -1.5382      2.00000
    333      -1.5340      2.00000
    334      -1.4898      2.00000
    335      -1.4778      2.00000
    336      -1.4516      2.00000
    337      -1.4266      2.00000
    338      -1.3899      2.00000
    339      -1.3628      2.00000
    340      -1.2960      2.00000
    341      -1.1809      2.00000
    342      -0.8842      2.00168
    343      -0.7114      2.03648
    344      -0.6200      2.07073
    345      -0.5303      1.98082
    346      -0.5073      1.91030
    347       0.4894     -0.00000
    348       0.6455     -0.00000
    349       0.8091     -0.00000
    350       0.9052     -0.00000
    351       1.0506     -0.00000
    352       1.1762     -0.00000
    353       1.6243     -0.00000
    354       1.6499     -0.00000
    355       1.7861     -0.00000
    356       1.8077     -0.00000
    357       1.8569     -0.00000
    358       1.9637     -0.00000
    359       1.9788     -0.00000
    360       2.1313     -0.00000
    361       2.2358     -0.00000
    362       2.7145     -0.00000
    363       2.9328     -0.00000
    364       3.0520     -0.00000
    365       3.0572     -0.00000
    366       3.0925     -0.00000
    367       3.1815     -0.00000
    368       3.2009     -0.00000
    369       3.2425     -0.00000
    370       3.3362     -0.00000
    371       3.3440     -0.00000
    372       3.3846     -0.00000
    373       3.4148     -0.00000
    374       3.5131     -0.00000
    375       3.5638     -0.00000
    376       3.5804     -0.00000
    377       3.6256     -0.00000
    378       3.6595     -0.00000
    379       3.7279     -0.00000
    380       3.7937     -0.00000
    381       3.8529     -0.00000
    382       3.9920     -0.00000
    383       4.0954     -0.00000
    384       4.2022     -0.00000
    385       4.4262     -0.00000
    386       4.5765     -0.00000
    387       4.6364     -0.00000
    388       4.6698     -0.00000
    389       4.6803     -0.00000
    390       4.6983     -0.00000
    391       4.7541     -0.00000
    392       4.8070     -0.00000
    393       4.8427     -0.00000
    394       4.8558     -0.00000
    395       4.9055     -0.00000
    396       4.9677      0.00000
    397       4.9856      0.00000
    398       5.0183      0.00000
    399       5.0469      0.00000
    400       5.0690      0.00000
    401       5.0882      0.00000
    402       5.1191      0.00000
    403       5.1264      0.00000
    404       5.1669      0.00000
    405       5.2639      0.00000
    406       5.2755      0.00000
    407       5.4064      0.00000
    408       5.4504      0.00000
    409       5.5031      0.00000
    410       5.5653      0.00000
    411       5.6365      0.00000
    412       5.6993      0.00000
    413       5.7369      0.00000
    414       5.8358      0.00000
    415       5.9128      0.00000
    416       5.9784      0.00000
    417       6.0205      0.00000
    418       6.1134      0.00000
    419       6.1820      0.00000
    420       6.2083      0.00000
    421       6.2472      0.00000
    422       6.3125      0.00000
    423       6.3612      0.00000
    424       6.3958      0.00000
    425       6.4019      0.00000
    426       6.4670      0.00000
    427       6.5461      0.00000
    428       6.6075      0.00000
    429       6.6304      0.00000
    430       6.7091      0.00000
    431       6.7411      0.00000
    432       6.7526      0.00000
    433       6.7701      0.00000
    434       6.8202      0.00000
    435       6.8273      0.00000
    436       6.8869      0.00000
    437       6.9140      0.00000
    438       6.9467      0.00000
    439       6.9716      0.00000
    440       7.0323      0.00000
    441       7.0408      0.00000
    442       7.0660      0.00000
    443       7.1154      0.00000
    444       7.1721      0.00000
    445       7.1823      0.00000
    446       7.2165      0.00000
    447       7.2701      0.00000
    448       7.3354      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
 10.142  13.485  -0.001  -0.002  -0.004   0.005   0.007   0.012
 13.485  17.931  -0.001  -0.003  -0.005   0.007   0.009   0.015
 -0.001  -0.001  -4.303   0.005  -0.004   8.418  -0.009   0.005
 -0.002  -0.003   0.005  -4.288   0.002  -0.009   8.396  -0.004
 -0.004  -0.005  -0.004   0.002  -4.287   0.005  -0.004   8.392
  0.005   0.007   8.418  -0.009   0.005 -18.605   0.013  -0.004
  0.007   0.009  -0.009   8.396  -0.004   0.013 -18.571   0.011
  0.012   0.015   0.005  -0.004   8.392  -0.004   0.011 -18.562
 total augmentation occupancy for first ion, spin component:           1
  9.202  -4.403  -0.475  -0.024  -0.326  -0.109  -0.002  -0.072
 -4.403   2.259   0.299   0.047   0.248   0.069   0.002   0.047
 -0.475   0.299   1.895  -0.205   0.250   0.206  -0.040   0.035
 -0.024   0.047  -0.205   1.401   0.206  -0.040   0.119   0.027
 -0.326   0.248   0.250   0.206   1.532   0.035   0.027   0.131
 -0.109   0.069   0.206  -0.040   0.035   0.027  -0.007   0.006
 -0.002   0.002  -0.040   0.119   0.027  -0.007   0.011   0.003
 -0.072   0.047   0.035   0.027   0.131   0.006   0.003   0.013


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   900.29908   900.29908   900.29908
  Ewald   -3790.78474    82.43142 -2998.13613  -193.22020  2201.13004  1108.96410
  Hartree  6007.98644  9654.67774  6509.70716  -313.15399  1146.54511   204.06053
  E(xc)   -2773.04053 -2774.97207 -2772.76451     0.98120     5.55780     4.85100
  Local  -10849.45065-18463.53046-12205.42308   531.60752 -3288.24151 -1234.01384
  n-local -1260.50060 -1259.65045 -1258.58768    -8.24164    -0.22973    -5.14819
  augment   137.07501   139.34035   140.82167    -0.36468     2.43929     0.24427
  Kinetic 11611.38834 11708.47003 11667.27680   -15.64786   -69.90870   -74.29155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -17.0276477    -12.9343462    -16.8066958      1.9603448     -2.7077139      4.6663207
  in kB      -11.1607574     -8.4778064    -11.0159346      1.2849063     -1.7747688      3.0585360
  external PRESSURE =     -10.2181661 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2444.40
      direct lattice vectors                 reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210 -0.033676850     0.000000000  0.074235440  0.000185589
     0.000000000 -0.033676850 13.470739210     0.000000000  0.000185589  0.074235440

  length of vectors
    13.470739210 13.470781306 13.470781306     0.074234976  0.074235672  0.074235672


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.485E+02 -.144E+02 -.760E+02   0.522E+02 0.158E+02 0.782E+02   -.354E+01 -.111E+01 -.226E+01   0.261E-02 0.985E-03 -.136E-02
   -.557E+02 0.698E+02 -.960E+02   0.562E+02 -.706E+02 0.966E+02   -.546E+00 0.598E+00 -.579E+00   0.322E-02 0.197E-02 -.838E-03
   -.527E+02 -.262E+02 -.185E+02   0.534E+02 0.275E+02 0.183E+02   -.494E+00 -.918E+00 0.264E+00   0.414E-02 0.110E-02 -.206E-02
   -.302E+02 -.255E+00 -.548E+01   0.339E+02 0.318E+00 0.875E+01   -.351E+01 -.873E+00 -.257E+01   0.446E-02 0.124E-02 -.315E-02
   -.546E+02 -.765E+02 -.428E+01   0.546E+02 0.797E+02 0.259E+01   -.232E+00 -.350E+01 0.166E+01   0.438E-02 0.993E-03 -.224E-02
   -.592E+02 -.845E+01 0.222E+01   0.587E+02 0.905E+01 -.334E+01   0.576E+00 -.405E+00 0.114E+01   0.333E-02 0.142E-02 0.869E-03
   -.392E+02 0.109E+03 -.435E+02   0.387E+02 -.111E+03 0.433E+02   0.344E+00 0.957E+00 0.201E+00   0.292E-02 0.276E-02 0.243E-02
   -.356E+02 0.148E+03 -.125E+03   0.355E+02 -.151E+03 0.127E+03   0.313E+00 0.302E+01 -.116E+01   0.251E-02 0.306E-02 0.534E-03
   -.881E+01 0.671E+02 0.292E+02   0.610E+01 -.672E+02 -.333E+02   0.247E+01 0.816E+00 0.336E+01   0.266E-02 0.358E-02 0.485E-02
   -.440E+02 0.227E+02 0.219E+02   0.410E+02 -.249E+02 -.248E+02   0.289E+01 0.191E+01 0.288E+01   0.282E-02 0.888E-04 0.331E-02
   -.334E+02 0.231E+02 0.791E+01   0.347E+02 -.206E+02 -.264E+01   -.131E+01 -.249E+01 -.561E+01   0.871E-03 0.295E-03 0.457E-02
   -.979E+02 -.447E+02 0.115E+03   0.995E+02 0.455E+02 -.116E+03   -.157E+01 -.642E+00 0.150E+01   -.367E-02 -.378E-02 0.393E-02
   -.614E+02 -.900E+02 0.937E+02   0.634E+02 0.914E+02 -.947E+02   -.193E+01 -.154E+01 0.427E+00   -.453E-02 -.524E-02 0.276E-02
   0.363E+02 -.277E+01 0.100E+03   -.365E+02 -.384E+00 -.107E+03   0.746E-01 0.322E+01 0.680E+01   -.765E-03 -.310E-02 0.742E-04
   0.148E+03 0.626E+02 -.493E+01   -.149E+03 -.634E+02 0.573E+01   0.139E+01 0.558E+00 -.127E+01   0.270E-02 0.316E-03 0.388E-03
   0.129E+03 0.998E+02 0.244E+01   -.131E+03 -.101E+03 -.209E+01   0.145E+01 0.960E+00 0.164E+00   0.362E-02 0.157E-02 0.199E-02
   -.136E+02 -.728E+02 0.700E+02   0.171E+02 0.795E+02 -.683E+02   -.366E+01 -.650E+01 -.164E+01   -.287E-02 -.543E-02 -.204E-03
   -.104E+03 0.100E+02 0.625E+02   0.106E+03 -.116E+02 -.627E+02   -.187E+01 0.165E+01 0.284E+00   -.628E-02 -.352E-02 0.674E-03
   -.140E+03 -.164E+02 0.242E+02   0.142E+03 0.159E+02 -.245E+02   -.236E+01 0.362E+00 0.305E+00   -.555E-02 -.289E-02 0.724E-03
   -.255E+02 -.181E+01 0.376E+02   0.232E+02 -.354E+01 -.407E+02   0.259E+01 0.533E+01 0.312E+01   -.352E-02 -.396E-02 -.612E-03
   0.638E+02 -.832E+02 0.131E+02   -.654E+02 0.839E+02 -.124E+02   0.132E+01 -.860E+00 -.743E+00   -.619E-03 -.449E-02 -.146E-03
   0.922E+02 -.600E+02 0.639E+02   -.941E+02 0.602E+02 -.639E+02   0.208E+01 0.122E-01 0.991E-01   0.419E-03 -.525E-02 0.412E-03
   -.332E+02 -.182E+02 -.253E+02   0.338E+02 0.222E+02 0.275E+02   -.933E+00 -.350E+01 -.233E+01   -.208E-02 -.219E-02 -.262E-02
   -.431E+02 0.283E+02 -.475E+02   0.442E+02 -.283E+02 0.485E+02   -.853E+00 -.487E-01 -.833E+00   -.852E-03 -.541E-03 -.261E-02
   0.348E+02 -.477E+02 -.111E+02   -.354E+02 0.490E+02 0.114E+02   0.410E+00 -.101E+01 -.366E+00   -.134E-02 0.266E-03 -.281E-02
   -.300E+02 -.311E+02 -.225E+02   0.318E+02 0.339E+02 0.257E+02   -.152E+01 -.297E+01 -.294E+01   -.204E-02 -.968E-03 -.262E-02
   0.106E+03 -.651E+02 -.226E+01   -.109E+03 0.668E+02 0.109E+01   0.245E+01 -.188E+01 0.137E+01   -.211E-02 0.222E-02 -.297E-02
   0.992E+02 -.188E+02 -.284E+02   -.100E+03 0.189E+02 0.275E+02   0.808E+00 0.582E-01 0.705E+00   -.164E-02 0.134E-02 -.164E-02
   0.293E+02 0.537E+02 -.662E+02   -.288E+02 -.551E+02 0.661E+02   -.316E+00 0.116E+01 0.163E+00   -.708E-03 0.863E-03 -.151E-02
   -.472E+02 0.833E+02 -.781E+02   0.495E+02 -.853E+02 0.797E+02   -.259E+01 0.225E+01 -.175E+01   -.253E-03 0.537E-03 -.222E-02
   0.842E+02 0.252E+02 -.413E+02   -.866E+02 -.280E+02 0.386E+02   0.205E+01 0.299E+01 0.248E+01   -.571E-03 0.235E-03 -.627E-03
   0.645E+02 0.185E+02 -.504E+02   -.656E+02 -.224E+02 0.487E+02   0.127E+01 0.374E+01 0.173E+01   -.345E-02 0.136E-02 -.111E-02
   0.784E+02 -.560E+02 -.590E+02   -.742E+02 0.613E+02 0.600E+02   -.414E+01 -.552E+01 -.787E+00   -.148E-02 -.998E-03 -.782E-03
   0.261E+02 0.598E+02 -.142E+03   -.257E+02 -.610E+02 0.145E+03   -.398E+00 0.147E+01 -.262E+01   0.143E-03 -.138E-02 -.794E-04
   -.399E+02 0.548E+02 -.126E+03   0.410E+02 -.555E+02 0.128E+03   -.105E+01 0.371E+00 -.139E+01   0.204E-02 -.166E-02 -.110E-02
   0.711E+02 0.118E+02 -.278E+01   -.765E+02 -.163E+02 0.236E+01   0.537E+01 0.475E+01 0.148E+00   0.185E-02 -.227E-02 -.231E-02
   0.117E+03 -.870E+02 0.777E+02   -.118E+03 0.895E+02 -.797E+02   0.604E+00 -.273E+01 0.223E+01   0.692E-03 -.114E-02 -.257E-02
   0.135E+03 -.813E+02 0.655E+02   -.136E+03 0.825E+02 -.677E+02   0.107E+01 -.871E+00 0.198E+01   -.151E-02 -.899E-03 -.191E-02
   -.422E+02 -.101E+02 -.544E+02   0.438E+02 0.123E+02 0.608E+02   -.173E+01 -.222E+01 -.639E+01   0.390E-02 -.163E-02 -.101E-02
   -.163E+03 0.192E+01 0.282E+01   0.165E+03 -.253E+01 -.388E+01   -.199E+01 0.655E+00 0.118E+01   0.561E-02 -.283E-02 -.161E-02
   -.189E+03 -.182E+02 -.238E+02   0.191E+03 0.178E+02 0.239E+02   -.225E+01 0.372E+00 -.167E+00   0.579E-02 -.352E-02 0.149E-02
   -.766E+02 -.294E+02 0.213E+02   0.760E+02 0.285E+02 -.278E+02   0.739E+00 0.941E+00 0.649E+01   0.412E-02 -.234E-02 0.300E-02
   0.811E+02 -.504E+02 -.390E+02   -.826E+02 0.509E+02 0.396E+02   0.136E+01 -.515E+00 -.722E+00   0.201E-02 -.174E-02 0.167E-02
   0.130E+03 -.107E+02 -.152E+02   -.132E+03 0.110E+02 0.150E+02   0.221E+01 -.214E+00 0.356E+00   0.168E-02 -.169E-02 0.790E-04
   -.290E+02 -.675E+01 -.343E+02   0.286E+02 0.854E+01 0.382E+02   0.264E+00 -.201E+01 -.392E+01   0.389E-02 -.314E-02 0.340E-02
   0.478E+02 0.298E+02 0.842E+01   -.486E+02 -.302E+02 -.753E+01   0.845E+00 0.255E+00 -.111E+01   0.372E-02 -.240E-02 0.258E-02
   -.517E+02 -.612E+02 0.578E+02   0.524E+02 0.623E+02 -.572E+02   -.595E+00 -.926E+00 -.351E+00   0.389E-02 -.236E-02 0.244E-02
   -.392E+02 -.465E+02 0.115E+02   0.380E+02 0.468E+02 -.724E+01   0.728E+00 -.683E+00 -.405E+01   0.440E-02 -.220E-02 0.310E-02
   -.102E+03 -.784E+02 0.992E+02   0.104E+03 0.801E+02 -.995E+02   -.244E+01 -.191E+01 0.377E-01   0.377E-02 -.198E-02 0.174E-02
   -.191E+02 -.169E+02 0.916E+02   0.199E+02 0.168E+02 -.922E+02   -.780E+00 0.848E-01 0.670E+00   0.389E-02 -.195E-02 0.746E-03
   0.114E+03 0.455E+02 0.800E+02   -.115E+03 -.463E+02 -.805E+02   0.889E+00 0.634E+00 0.217E+00   0.349E-02 -.149E-02 -.112E-03
   0.137E+03 0.834E+02 0.255E+02   -.140E+03 -.856E+02 -.250E+02   0.263E+01 0.237E+01 -.146E+00   0.317E-02 -.185E-02 0.119E-02
   0.740E+02 0.295E+02 0.623E+02   -.727E+02 -.306E+02 -.659E+02   -.118E+01 0.116E+01 0.359E+01   0.239E-02 -.748E-03 -.266E-02
   -.176E+02 -.449E+02 0.120E+02   0.165E+02 0.483E+02 -.166E+02   0.102E+01 -.335E+01 0.453E+01   0.523E-02 -.225E-02 -.140E-02
   0.377E+02 -.162E+02 -.705E+02   -.393E+02 0.179E+02 0.763E+02   0.173E+01 -.170E+01 -.573E+01   0.229E-02 0.258E-03 -.394E-02
   0.161E+03 0.210E+02 0.404E+01   -.163E+03 -.217E+02 -.549E+01   0.239E+01 0.732E+00 0.154E+01   -.265E-03 0.643E-03 -.302E-02
   0.157E+03 0.156E+02 -.278E+02   -.158E+03 -.162E+02 0.276E+02   0.163E+01 0.602E+00 0.199E+00   -.692E-03 0.118E-02 -.158E-02
   -.158E+02 -.381E+02 -.247E+02   0.174E+02 0.363E+02 0.174E+02   -.179E+01 0.176E+01 0.727E+01   0.586E-03 0.177E-02 -.226E-03
   -.152E+03 -.866E+02 -.124E+03   0.154E+03 0.873E+02 0.125E+03   -.165E+01 -.723E+00 -.911E+00   0.230E-02 0.165E-02 -.879E-03
   -.144E+03 -.398E+02 -.100E+03   0.147E+03 0.395E+02 0.101E+03   -.234E+01 0.302E+00 -.277E+00   0.313E-02 0.701E-03 -.291E-02
   0.308E+01 -.257E+02 -.155E+02   -.897E+01 0.290E+02 0.180E+02   0.604E+01 -.347E+01 -.239E+01   -.128E-02 0.286E-02 0.168E-02
   0.368E+02 -.383E+02 0.105E+03   -.375E+02 0.389E+02 -.108E+03   0.377E+00 -.497E+00 0.260E+01   -.135E-02 0.304E-02 0.118E-02
   0.964E+02 -.619E+02 0.129E+03   -.972E+02 0.627E+02 -.130E+03   0.101E+01 -.101E+01 0.112E+01   -.287E-02 0.453E-02 0.181E-02
   0.307E+02 0.415E+02 0.480E+02   -.272E+02 -.454E+02 -.511E+02   -.371E+01 0.393E+01 0.301E+01   -.348E-02 0.492E-02 0.250E-02
   -.171E+02 0.511E+02 -.115E+03   0.173E+02 -.511E+02 0.116E+03   0.122E+00 -.266E+00 -.897E+00   -.207E-02 0.333E-02 0.226E-02
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   0.416E+02 0.309E+02 0.387E+02   -.448E+02 -.353E+02 -.411E+02   0.324E+01 0.443E+01 0.242E+01   0.138E-02 0.839E-04 -.442E-03
   0.478E+02 0.297E+02 0.113E+02   -.538E+02 -.297E+02 -.122E+02   0.592E+01 0.301E-01 0.834E+00   0.198E-02 -.719E-03 -.534E-03
   -.455E+02 -.329E+02 -.475E+02   0.483E+02 0.371E+02 0.502E+02   -.283E+01 -.424E+01 -.277E+01   -.593E-03 -.161E-02 -.137E-02
   -.679E+02 -.694E+01 -.524E+02   0.737E+02 0.626E+01 0.540E+02   -.579E+01 0.680E+00 -.155E+01   -.137E-02 -.517E-03 -.946E-03
   0.654E+01 -.257E+02 -.575E+02   -.821E+01 0.273E+02 0.626E+02   0.170E+01 -.163E+01 -.514E+01   0.408E-03 0.432E-03 -.661E-03
   0.732E+02 0.118E+02 -.252E-01   -.788E+02 -.126E+02 0.114E+01   0.569E+01 0.810E+00 -.114E+01   0.332E-03 0.353E-03 -.292E-03
   -.337E+02 -.271E+02 0.653E+02   0.353E+02 0.296E+02 -.705E+02   -.152E+01 -.251E+01 0.517E+01   0.663E-03 0.102E-02 -.385E-04
   -.413E+02 -.187E+02 0.139E+02   0.470E+02 0.197E+02 -.148E+02   -.574E+01 -.111E+01 0.978E+00   0.134E-03 0.531E-03 -.521E-03
   -.408E+02 0.214E+02 0.632E+02   0.430E+02 -.227E+02 -.683E+02   -.230E+01 0.130E+01 0.520E+01   0.755E-03 0.197E-03 0.610E-03
   0.241E+02 -.177E+02 -.568E+02   -.264E+02 0.190E+02 0.619E+02   0.237E+01 -.132E+01 -.519E+01   0.549E-06 -.169E-03 -.328E-03
   0.228E+02 0.497E+02 0.546E+02   -.228E+02 -.546E+02 -.575E+02   0.356E-01 0.500E+01 0.296E+01   -.165E-02 -.116E-02 0.450E-03
   0.381E+02 0.211E+02 0.613E+02   -.416E+02 -.218E+02 -.659E+02   0.354E+01 0.578E+00 0.462E+01   -.141E-02 -.153E-02 0.963E-04
   -.226E-01 -.460E+02 -.369E+02   -.817E-01 0.510E+02 0.398E+02   0.121E+00 -.502E+01 -.290E+01   -.658E-03 0.577E-04 0.103E-02
   -.277E+02 -.336E+02 -.466E+02   0.310E+02 0.341E+02 0.514E+02   -.335E+01 -.448E+00 -.477E+01   -.407E-03 -.323E-03 0.803E-03
   0.380E+02 -.156E+02 -.445E+02   -.401E+02 0.170E+02 0.497E+02   0.207E+01 -.133E+01 -.531E+01   -.538E-03 0.667E-03 0.105E-02
   0.440E+02 -.292E+02 -.178E+02   -.488E+02 0.323E+02 0.182E+02   0.483E+01 -.308E+01 -.392E+00   -.278E-03 0.105E-02 0.308E-03
   -.144E+02 0.257E+02 0.247E+02   0.166E+02 -.272E+02 -.297E+02   -.219E+01 0.148E+01 0.505E+01   -.429E-03 -.767E-03 -.117E-02
   -.398E+02 0.358E+02 0.205E+02   0.447E+02 -.388E+02 -.210E+02   -.494E+01 0.292E+01 0.432E+00   -.336E-03 -.559E-03 -.503E-03
   0.561E+02 0.222E+01 0.314E+02   -.616E+02 -.401E+01 -.356E+02   0.554E+01 0.180E+01 0.428E+01   0.560E-03 0.146E-03 -.592E-03
   0.942E+01 -.184E+02 0.176E+02   -.123E+02 0.203E+02 -.225E+02   0.291E+01 -.185E+01 0.486E+01   -.543E-03 -.143E-03 -.102E-02
 -----------------------------------------------------------------------------------------------
   0.881E+01 0.429E+01 0.602E+02   0.693E-13 -.817E-12 0.320E-12   -.886E+01 -.434E+01 -.601E+02   0.114E-01 -.234E-01 -.305E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     12.59908      5.96155     11.85096         0.165023      0.341201     -0.044126
      0.29714      6.65996     12.44754        -0.103395     -0.168798     -0.004386
      0.38347      7.92976     11.86833         0.188525      0.364719     -0.007044
     12.77374      8.05585     10.83358         0.234170     -0.807867      0.703826
      1.31060      8.87737     12.30443        -0.182406     -0.322411     -0.036271
      2.11869      8.45288     13.35181         0.109207      0.200560      0.018367
      2.04600      7.20730      0.44159        -0.143737     -0.338557     -0.003357
      1.13432      6.25233     -0.00505         0.175383      0.235461      0.051469
      2.89945      7.16535      1.66142        -0.241767      0.718989     -0.737174
      3.01668      9.31646      0.72286        -0.101323     -0.270059     -0.046271
      3.65930      9.05848      3.08912         0.068817     -0.038145     -0.324478
      4.59313     10.08070      3.22234        -0.025816      0.189602      0.445317
      4.67615     10.79397      4.42868         0.123591     -0.142555     -0.521706
      3.82462     10.45399      5.46856        -0.133439      0.059589      0.400207
      2.89510      9.41673      5.34469         0.032531     -0.216337     -0.467473
      2.81433      8.71540      4.14656        -0.098511      0.150850      0.513277
      4.46670     12.25041      6.98562        -0.153336      0.119702      0.071567
      5.85167     12.35182      7.01515         0.225224      0.115690      0.057985
      6.43804      0.01265      7.62021        -0.239502     -0.103149     -0.061877
      5.62290      1.01880      8.14342         0.243820     -0.019466     -0.004038
      4.23510      0.92617      8.06987        -0.298943     -0.140338     -0.079124
      3.65574     13.27275      7.46814         0.228780      0.127748      0.055469
      7.18208      2.03461      9.83659        -0.290186      0.491178     -0.160631
      7.29636      3.40658     10.40377         0.269906     -0.103407      0.218072
      6.34063      4.21826      9.79646        -0.205714      0.232000     -0.110960
      5.65161      3.42618      8.75501         0.323540     -0.127559      0.291952
      6.12992      5.55109     10.14424         0.288487     -0.189421      0.189026
      7.00930      6.02853     11.11245        -0.273373      0.123939     -0.188460
      7.98528      5.22580     11.69551         0.202653     -0.275497      0.096609
      8.16091      3.87775     11.38970        -0.273814      0.224601     -0.159627
      8.84247      6.07488     12.54953        -0.307275      0.180619     -0.226653
      7.19884      7.42285     11.59275         0.206805     -0.207987      0.082919
      9.26151      8.53530     12.53109         0.076219     -0.199210      0.221341
     10.26655      8.50348      0.03560         0.012033      0.254782     -0.199855
     11.25726      9.48018      0.05825        -0.020745     -0.306623      0.235775
     11.22587     10.49562     12.62295        -0.052721      0.240273     -0.269376
     10.18914     10.60704     11.69341        -0.026669     -0.245413      0.161170
      9.20777      9.61808     11.64625         0.036607      0.276513     -0.187257
     12.58271     11.97259      0.39433        -0.159873     -0.020429     -0.062873
      0.44918     12.10302      0.76748         0.130008      0.042835      0.118609
      0.77010     12.49792      2.07398        -0.171734     -0.016915     -0.073052
     13.20631     12.79372      2.96580         0.150858     -0.039819     -0.068695
     11.87508     12.77045      2.53784        -0.142841     -0.048329     -0.188703
     11.55347     12.34474      1.26250         0.168006      0.052773      0.127936
     12.55825     12.30635      5.25722        -0.136887     -0.222004     -0.039632
     12.61081     13.01751      6.53901         0.031367     -0.062431     -0.219679
      0.19236      0.46603      6.50253         0.109170      0.169839      0.220399
      0.67745      0.52508      5.07869        -0.413681     -0.356927      0.235119
      0.61340      1.15592      7.64113        -0.044124     -0.124346     -0.250268
     13.31685      0.94402      8.78652        -0.009650      0.009156      0.150176
     12.15343      0.18168      8.76613        -0.082181     -0.180143     -0.274348
     11.78653     12.86869      7.63845         0.059818      0.193481      0.299850
     11.45769      0.28159     10.05821         0.124898      0.078142      0.024643
      0.04851      1.46761     10.20076        -0.045704      0.035008     -0.049407
     11.92391      1.44349     12.21355         0.104939      0.024441      0.011845
     10.57561      1.45498     12.61065        -0.118760      0.020497      0.085746
     10.20843      1.92989      0.41136         0.188784     -0.007837     -0.072658
     11.18500      2.39248      1.29758        -0.180176     -0.023693     -0.015943
     12.52644      2.36194      0.92387         0.169449     -0.036584     -0.133043
     12.90134      1.86112     13.13549        -0.118008      0.041731      0.122683
      9.78681      3.37813      3.05362         0.149609     -0.092073      0.122515
      8.84386      4.02177      2.25156        -0.241821      0.166256     -0.038173
      7.77165      4.70439      2.84195         0.239249     -0.171019      0.000425
      7.64581      4.73951      4.22859        -0.182512      0.099736     -0.117417
      8.58431      4.08167      5.02766         0.275374     -0.195616      0.080855
      9.64991      3.39491      4.45043        -0.217105      0.143012     -0.030695
      5.41133      5.36620      5.39310        -0.201957     -0.415365     -0.173869
      5.13569      6.50322      6.33738        -0.027002     -0.077645     -0.051710
      6.24354      7.35525      6.32463         0.090640      0.258831      0.142988
      7.18859      6.87228      5.29659        -0.288646     -0.198895      0.096802
      6.39266      8.43785      7.19407        -0.047430     -0.236237     -0.179365
      5.32286      8.63855      8.05058         0.011770      0.100081      0.081815
      4.17014      7.85639      8.01378        -0.112332     -0.244441     -0.140482
      4.04238      6.74975      7.16524         0.053519      0.215861      0.144883
      3.16630      8.47744      8.92204         0.089105      0.005646     -0.030146
      5.12358      9.73520      9.02307         0.288668      0.353810      0.172113
      3.06007     10.76368      9.98902         0.229193      0.117398      0.128814
      1.70083     10.91803      9.71796        -0.262631      0.025515     -0.044341
      1.02742     12.08737     10.06616         0.183189      0.030355      0.039575
      1.73521     13.16836     10.60513        -0.259690     -0.020487     -0.091042
      3.06071     12.97084     10.99199         0.239377      0.015548      0.089172
      3.72257     11.77392     10.71307        -0.209684     -0.010757     -0.073766
      1.49219      3.62199     10.04474         0.035954     -0.023378      0.167092
      0.09188      3.04286     10.19716         0.022345      0.052407      0.069260
     12.56905      3.57274      9.20635        -0.172733     -0.178784      0.243983
     12.96403      4.28558      8.13260         0.190257      0.210432     -0.327127
      0.90679      4.51268      7.85281        -0.215119     -0.051387      0.064811
      1.85793      4.16682      8.74715         0.168256      0.020381      0.008767
     11.07561      5.85299      7.91552         0.128419      0.051149     -0.253960
     10.87032      6.97857      6.99812        -0.032732      0.189702     -0.171817
     11.51686      6.69754      5.78136        -0.046790     -0.171825      0.429435
     12.30247      5.45490      5.97752         0.415935     -0.345770     -0.364083
     11.39340      7.52168      4.67284         0.019102      0.174376     -0.415086
     10.63433      8.67078      4.87803        -0.012453     -0.074422      0.195292
     10.11032      8.99968      6.13462         0.005843      0.213285     -0.451194
     10.18694      8.16715      7.23013         0.013859     -0.296628      0.398512
      9.33566     10.24753      6.00085        -0.320219      0.351317      0.529238
     10.10168      9.65563      3.89920         0.026373     -0.030087     -0.055341
      8.61679     11.68131      4.11634        -0.055770      0.324433      0.125592
      7.82024     11.57763      2.97119         0.167131     -0.400914      0.008990
      7.02907     12.64134      2.55763        -0.172431      0.440901      0.038837
      7.02926      0.36479      3.33843         0.065982     -0.307853     -0.118136
      7.87131      0.48184      4.44974        -0.176141      0.439111      0.039247
      8.66219     12.89974      4.81872         0.154049     -0.465728     -0.044563
      5.58269      1.72416      1.94143        -0.009564      0.001605     -0.207350
      4.39248      2.45271      2.04037         0.104301     -0.068929      0.330883
      3.75312      2.86584      0.88056        -0.059428      0.040311     -0.342267
      4.27952      2.51676     13.09038        -0.002055     -0.001934      0.248245
      5.46469      1.78467     13.01550        -0.086209      0.047918     -0.298813
      6.13413      1.41304      0.69225         0.087809     -0.062651      0.361646
     12.06243      6.85565     10.93604        -0.201919      0.012117     -0.186712
      3.39718      8.48572      1.81139         0.119181      0.069038      0.205193
      6.18614      2.12706      8.82726        -0.028103     -0.054019     -0.044510
      8.40346      7.41422     12.34391        -0.027033      0.012165     -0.003619
     13.38705     13.00197      4.36155         0.053267      0.049442      0.051061
     12.28425      1.02787     10.90033        -0.069392     -0.040073     -0.041889
      6.72000      5.61687      4.88123        -0.023280      0.054211      0.041871
      3.76736      9.64396      9.45854        -0.000085     -0.034444     -0.013785
     12.04753      5.01920      7.32241        -0.021000      0.026509      0.002416
      9.30997     10.56599      4.64146         0.032450     -0.099438     -0.012538
      3.78478     11.08025      6.69428        -0.014425     -0.152345     -0.130351
     12.17590      4.84457     12.09903        -0.138923     -0.311788      0.058422
     12.53294      8.95308     10.05724        -0.171640      0.639515     -0.565464
      3.09697      6.24258      2.41807         0.151982     -0.651279      0.553720
      3.32311     10.48689      0.58085         0.065554      0.186414      0.016092
     12.25437     11.44107     12.60939         0.054692      0.006534      0.051395
      7.76166      1.02602     10.17729         0.220004     -0.412024      0.129963
      4.79996      3.80300      7.96907        -0.245751      0.104072     -0.233185
      9.75712      5.71271     13.26382         0.252272     -0.085748      0.205099
      6.48742      8.38941     11.38104        -0.131759      0.186157     -0.046386
     10.93623      2.76370      2.60935         0.000532      0.016996      0.019379
     11.94677     11.26942      5.01843         0.116027      0.186113      0.019414
      1.49954      1.25845      4.57722         0.338456      0.291001     -0.193705
     10.35071     13.28727     10.27689        -0.062713     -0.040205     -0.005759
      2.25514      3.69248     11.01770        -0.070494     -0.002305     -0.151819
      1.23249      0.98853     10.83813         0.087536     -0.029204      0.024146
      4.70864      4.41212      5.10530         0.229096      0.316831      0.094981
      8.17943      7.42945      4.85632         0.234846      0.140002     -0.105053
      2.02857      8.07647      9.13291        -0.068873     -0.029305      0.013278
      5.94139     10.57837      9.36404        -0.298939     -0.282382     -0.114499
      6.20129      1.43367      3.14406        -0.009723      0.045688      0.020169
     10.52382      5.64470      8.99030        -0.143752     -0.032270      0.224453
     13.06032      4.88908      5.19711        -0.325328      0.244742      0.337342
      8.77549     10.86965      6.91201         0.249652     -0.275258     -0.412803
     10.24361      9.67752      2.69101         0.008223     -0.019631      0.050321
      1.35030      9.88158     11.89453         0.026535      0.073417     -0.007195
      1.04186      5.26860      0.45184        -0.029273     -0.053460      0.000806
      5.22753     10.35512      2.38646         0.045836      0.006370     -0.084789
      5.38482     11.61374      4.51651         0.012143      0.033039      0.050115
      2.21789      9.19560      6.16634        -0.038299      0.006175      0.076353
      2.07272      7.92555      4.03794        -0.007597     -0.016960     -0.046436
      6.49762     11.54775      6.67132        -0.005823     -0.027454     -0.007715
      7.51915      0.06909      7.70638         0.081268      0.008331      0.013725
      3.60773      1.70701      8.49363         0.027098      0.011036      0.011660
      2.58050     13.13046      7.46211        -0.070375     -0.010738      0.000185
      5.37153      6.16776      9.67461        -0.092444      0.078872     -0.062662
      8.93614      3.27138     11.84871         0.089140     -0.067940      0.059863
     10.28873      7.69565      0.75509         0.003969     -0.049174      0.051813
     12.03267      9.43011      0.82374        -0.022357      0.038383     -0.057426
     10.14481     11.45463     11.01564         0.008447      0.047089     -0.039925
      8.40453      9.71224     10.91421         0.025110     -0.038672      0.035110
      1.24752     11.84591      0.07196        -0.000061     -0.006879     -0.015085
      1.81046     12.53017      2.39159         0.063765      0.002124      0.027338
     11.07587     13.05990      3.21817        -0.007051      0.010038      0.036229
     10.51557     12.27537      0.94638        -0.046998     -0.002932     -0.021775
      1.47593      1.81710      7.60473         0.040397      0.032023      0.035291
     10.92470     12.20339      7.67602        -0.044010     -0.053049     -0.039910
      9.80722      1.08446     11.93459         0.013817     -0.001833     -0.008163
      9.16300      1.88985      0.70718        -0.066382     -0.004567      0.018238
     13.28721      2.67872      1.63857        -0.005067      0.006280      0.021589
      0.48713      1.82465     12.88092         0.045765     -0.004495     -0.015719
      8.97214      4.06419      1.17327         0.025964     -0.014930      0.004749
      7.05774      5.23894      2.21748        -0.050576      0.034391     -0.026316
      8.49751      4.12490      6.11655        -0.032966      0.020644     -0.028674
     10.39651      2.89044      5.06284         0.034784     -0.018316      0.015115
      7.26592      9.08540      7.19825         0.053171      0.070638      0.022965
      3.14791      6.13527      7.15162        -0.054017     -0.061137     -0.020931
      1.12308     10.11749      9.26143         0.027444      0.008279      0.005855
     13.43061     12.11077      9.90624        -0.062392     -0.001184     -0.016274
      3.59303      0.30197     11.54077        -0.034818     -0.011721     -0.021202
      4.76049     11.65406     11.00409         0.054941      0.000453      0.020980
     13.22919      3.34047     11.20972         0.025157      0.010392     -0.080898
     11.51075      3.40369      9.41296         0.066082      0.016719     -0.022779
      1.17801      4.99143      6.91368         0.014469      0.018023     -0.053368
      2.91222      4.38293      8.56879        -0.046478     -0.015772      0.011348
     11.82892      7.27768      3.69886        -0.033120     -0.011551      0.122706
      9.73594      8.40628      8.19735         0.025551      0.021736     -0.105406
      7.80100     10.63542      2.41841        -0.016346      0.074651      0.026899
      6.37149     12.53345      1.69595         0.024682     -0.043923     -0.006294
      7.85512      1.42266      5.00366         0.016536     -0.098979     -0.046892
      9.29490     12.98791      5.69960        -0.015313      0.040702      0.012243
      4.00379      2.69703      3.03265         0.016124     -0.003088     -0.067103
      2.83190      3.44726      0.95262         0.020990     -0.004974      0.032872
      5.88306      1.51034     12.04465        -0.009368      0.006978      0.057736
      7.07169      0.86210      0.62025        -0.016019      0.006089     -0.032589
     11.27532      6.60596     10.32452         0.077268      0.002643      0.082786
      3.76149      2.84525     12.19302        -0.015120      0.002168     -0.037623
 -----------------------------------------------------------------------------------
    total drift:                               -0.038017     -0.073665      0.038270


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.4308039722 eV

  energy  without entropy=    -1428.4780854994  energy(sigma->0) =    -1428.44656448
 
 d Force =-0.6051812E-01[-0.167E+00, 0.461E-01]  d Energy =-0.6030890E-01-0.209E-03
 d Force =-0.7006570E+01[-0.753E+01,-0.648E+01]  d Ewald  =-0.7006041E+01-0.529E-03


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




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


 Steepest descent step on ions:
 trial-energy change:    0.060309  1 .order    0.060518   -0.046085    0.167121
  (g-gl).g = 0.461E-01      g.g   = 0.461E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.461E-01   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.21715  (harmonic =   0.21615) maximal distance =0.00179893
 next E    = -1428.496119   (d E  =  -0.00501)


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




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



 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.5665784E-01  (-0.4817012E+00)
 number of electron     692.0000047 magnetization 
 augmentation part       29.5191050 magnetization 

  free energy =  -0.142848747045E+04  energy without entropy=  -0.142853788641E+04


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




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



 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1168996E-01  (-0.1703543E-01)
 number of electron     692.0000046 magnetization 
 augmentation part       29.5177127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8502
  0.8502

  free energy =  -0.142849916042E+04  energy without entropy=  -0.142854758431E+04


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




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



 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.2123382E-02  (-0.6926079E-03)
 number of electron     692.0000046 magnetization 
 augmentation part       29.5181939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2036
  0.8895  1.5177

  free energy =  -0.142849703704E+04  energy without entropy=  -0.142854659526E+04


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




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



 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.8852357E-03  (-0.3520911E-03)
 number of electron     692.0000046 magnetization 
 augmentation part       29.5170226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2556
  2.0783  0.9939  0.6946

  free energy =  -0.142849615180E+04  energy without entropy=  -0.142854542940E+04


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




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



 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.3079485E-04  (-0.9931904E-04)
 number of electron     692.0000046 magnetization 
 augmentation part       29.5180517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2960
  2.3157  1.1122  1.1122  0.6439

  free energy =  -0.142849612101E+04  energy without entropy=  -0.142854581927E+04


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




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



 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.4937312E-05  (-0.1325806E-04)
 number of electron     692.0000046 magnetization 
 augmentation part       29.5180455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2796
  2.2834  1.2732  1.2732  0.6656  0.9023

  free energy =  -0.142849611607E+04  energy without entropy=  -0.142854590191E+04


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




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



 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.5914422E-05  (-0.2472621E-05)
 number of electron     692.0000046 magnetization 
 augmentation part       29.5180455 magnetization 

  free energy =  -0.142849611015E+04  energy without entropy=  -0.142854594744E+04


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7089  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -57.1303       2 -55.2129       3 -55.2321       4 -57.1541       5 -55.0773
       6 -55.2785       7 -55.2926       8 -55.1796       9 -57.2160      10 -57.2403
      11 -55.3168      12 -54.4034      13 -54.2853      14 -55.8351      15 -54.3417
      16 -54.4567      17 -55.6477      18 -54.2282      19 -54.3291      20 -55.3712
      21 -54.3830      22 -54.2214      23 -57.4046      24 -55.5129      25 -55.5087
      26 -57.4456      27 -55.4150      28 -55.5202      29 -55.4863      30 -55.3359
      31 -57.3862      32 -57.4302      33 -55.3109      34 -54.1144      35 -54.0692
      36 -55.4280      37 -53.8776      38 -54.1368      39 -55.5653      40 -54.1302
      41 -54.2971      42 -55.2446      43 -54.2556      44 -54.1170      45 -57.2930
      46 -55.3167      47 -55.3986      48 -57.2864      49 -55.2652      50 -55.4710
      51 -55.2386      52 -55.1866      53 -56.9290      54 -57.4846      55 -55.3579
      56 -54.1901      57 -54.2778      58 -55.6848      59 -54.1608      60 -54.2575
      61 -55.9694      62 -54.3738      63 -54.5488      64 -55.3897      65 -54.6555
      66 -54.5006      67 -57.1991      68 -55.3741      69 -55.3753      70 -57.2665
      71 -55.2162      72 -55.3207      73 -55.3651      74 -55.2973      75 -57.3073
      76 -57.1598      77 -55.2914      78 -54.1534      79 -54.2096      80 -55.7368
      81 -54.1178      82 -54.1708      83 -56.4446      84 -55.0223      85 -55.0228
      86 -56.0384      87 -55.1737      88 -54.6133      89 -57.8589      90 -55.5883
      91 -55.5949      92 -57.7049      93 -55.4001      94 -55.4278      95 -55.4110
      96 -55.3885      97 -57.3351      98 -57.2790      99 -55.4341     100 -54.5266
     101 -54.4150     102 -55.8448     103 -54.2946     104 -54.5054     105 -55.4450
     106 -53.7715     107 -53.8344     108 -53.6380     109 -53.9638     110 -54.0301
     111 -70.2438     112 -70.5833     113 -70.8844     114 -70.8488     115 -70.6752
     116 -70.5577     117 -70.5794     118 -70.6854     119 -71.1757     120 -70.7878
     121 -77.2355     122 -75.8326     123 -75.8073     124 -75.9275     125 -75.9865
     126 -76.8593     127 -76.0870     128 -76.1764     129 -76.1373     130 -76.1419
     131 -77.2944     132 -76.0761     133 -75.9259     134 -75.5146     135 -75.7466
     136 -77.1771     137 -75.8322     138 -76.0081     139 -75.9984     140 -75.8692
     141 -77.1060     142 -76.6778     143 -76.4227     144 -76.0434     145 -75.9624
     146 -37.9355     147 -38.0825     148 -37.5992     149 -37.6094     150 -37.7367
     151 -37.7456     152 -37.4634     153 -37.4916     154 -37.7360     155 -37.6378
     156 -38.3963     157 -38.2047     158 -37.2633     159 -37.3943     160 -36.9405
     161 -37.2624     162 -37.3306     163 -37.4157     164 -37.5704     165 -37.4370
     166 -38.2773     167 -38.1067     168 -37.2402     169 -37.7116     170 -37.4020
     171 -37.4301     172 -37.6080     173 -37.7081     174 -38.0191     175 -37.8547
     176 -38.1667     177 -38.2585     178 -37.2623     179 -37.6727     180 -37.3613
     181 -37.1947     182 -37.8641     183 -38.0921     184 -38.1630     185 -37.7254
     186 -38.3108     187 -38.3473     188 -37.6869     189 -37.7301     190 -37.5849
     191 -37.8037     192 -36.8646     193 -37.0255     194 -37.3191     195 -37.5584
     196 -39.8240     197 -36.8031
 
 
 
 E-fermi :  -0.3769     XC(G=0):  -7.3696     alpha+bet : -6.2189


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9692      2.00000
      2     -22.6580      2.00000
      3     -22.6558      2.00000
      4     -22.6266      2.00000
      5     -22.6090      2.00000
      6     -22.5588      2.00000
      7     -22.5255      2.00000
      8     -22.5157      2.00000
      9     -22.4407      2.00000
     10     -22.4259      2.00000
     11     -22.3873      2.00000
     12     -22.3711      2.00000
     13     -22.3392      2.00000
     14     -22.2920      2.00000
     15     -22.2026      2.00000
     16     -22.0890      2.00000
     17     -22.0739      2.00000
     18     -21.9543      2.00000
     19     -21.9153      2.00000
     20     -21.8754      2.00000
     21     -21.8626      2.00000
     22     -21.8404      2.00000
     23     -21.7842      2.00000
     24     -21.7288      2.00000
     25     -21.4782      2.00000
     26     -20.2483      2.00000
     27     -19.9428      2.00000
     28     -19.8724      2.00000
     29     -19.8528      2.00000
     30     -19.7646      2.00000
     31     -19.7273      2.00000
     32     -19.7088      2.00000
     33     -19.6942      2.00000
     34     -19.6526      2.00000
     35     -19.3548      2.00000
     36     -18.1395      2.00000
     37     -18.0897      2.00000
     38     -17.9663      2.00000
     39     -17.9329      2.00000
     40     -17.7191      2.00000
     41     -17.2610      2.00000
     42     -17.1191      2.00000
     43     -17.0997      2.00000
     44     -16.9600      2.00000
     45     -16.8870      2.00000
     46     -16.8299      2.00000
     47     -16.7570      2.00000
     48     -16.6758      2.00000
     49     -16.5724      2.00000
     50     -16.3810      2.00000
     51     -16.0043      2.00000
     52     -15.9358      2.00000
     53     -15.8492      2.00000
     54     -15.7410      2.00000
     55     -15.5884      2.00000
     56     -15.3507      2.00000
     57     -15.2487      2.00000
     58     -15.2440      2.00000
     59     -15.0706      2.00000
     60     -14.9883      2.00000
     61     -14.9720      2.00000
     62     -14.7625      2.00000
     63     -14.7314      2.00000
     64     -14.7021      2.00000
     65     -14.4086      2.00000
     66     -14.3119      2.00000
     67     -14.2776      2.00000
     68     -14.2036      2.00000
     69     -14.1754      2.00000
     70     -14.1585      2.00000
     71     -14.0669      2.00000
     72     -14.0231      2.00000
     73     -13.9785      2.00000
     74     -13.9578      2.00000
     75     -13.9104      2.00000
     76     -13.8509      2.00000
     77     -13.6864      2.00000
     78     -13.6175      2.00000
     79     -13.4673      2.00000
     80     -13.3663      2.00000
     81     -13.0251      2.00000
     82     -12.8954      2.00000
     83     -12.8542      2.00000
     84     -12.7863      2.00000
     85     -12.6443      2.00000
     86     -12.5593      2.00000
     87     -12.5461      2.00000
     88     -12.4898      2.00000
     89     -12.4224      2.00000
     90     -12.2589      2.00000
     91     -12.1509      2.00000
     92     -11.9780      2.00000
     93     -11.9601      2.00000
     94     -11.7274      2.00000
     95     -11.7011      2.00000
     96     -11.6021      2.00000
     97     -11.4408      2.00000
     98     -11.4230      2.00000
     99     -11.3028      2.00000
    100     -11.1917      2.00000
    101     -11.1553      2.00000
    102     -11.0499      2.00000
    103     -11.0226      2.00000
    104     -10.9820      2.00000
    105     -10.9503      2.00000
    106     -10.8792      2.00000
    107     -10.8212      2.00000
    108     -10.6698      2.00000
    109     -10.6299      2.00000
    110     -10.5474      2.00000
    111     -10.5241      2.00000
    112     -10.5128      2.00000
    113     -10.3970      2.00000
    114     -10.3589      2.00000
    115     -10.3076      2.00000
    116     -10.2557      2.00000
    117     -10.2454      2.00000
    118     -10.1779      2.00000
    119     -10.1663      2.00000
    120     -10.0755      2.00000
    121     -10.0339      2.00000
    122      -9.9892      2.00000
    123      -9.9029      2.00000
    124      -9.7806      2.00000
    125      -9.6929      2.00000
    126      -9.5463      2.00000
    127      -9.4468      2.00000
    128      -9.3999      2.00000
    129      -9.3049      2.00000
    130      -9.1991      2.00000
    131      -9.1605      2.00000
    132      -9.0989      2.00000
    133      -9.0766      2.00000
    134      -9.0264      2.00000
    135      -8.9269      2.00000
    136      -8.8408      2.00000
    137      -8.8019      2.00000
    138      -8.7841      2.00000
    139      -8.7696      2.00000
    140      -8.6873      2.00000
    141      -8.6645      2.00000
    142      -8.4398      2.00000
    143      -8.3820      2.00000
    144      -8.3184      2.00000
    145      -8.2632      2.00000
    146      -8.1200      2.00000
    147      -8.0820      2.00000
    148      -8.0686      2.00000
    149      -7.9939      2.00000
    150      -7.8920      2.00000
    151      -7.8423      2.00000
    152      -7.8250      2.00000
    153      -7.7779      2.00000
    154      -7.7717      2.00000
    155      -7.6966      2.00000
    156      -7.6486      2.00000
    157      -7.6100      2.00000
    158      -7.5522      2.00000
    159      -7.5096      2.00000
    160      -7.4047      2.00000
    161      -7.3695      2.00000
    162      -7.3224      2.00000
    163      -7.2789      2.00000
    164      -7.1921      2.00000
    165      -7.1738      2.00000
    166      -7.1344      2.00000
    167      -7.1232      2.00000
    168      -7.1012      2.00000
    169      -7.0951      2.00000
    170      -7.0751      2.00000
    171      -7.0327      2.00000
    172      -7.0137      2.00000
    173      -6.9975      2.00000
    174      -6.9878      2.00000
    175      -6.9460      2.00000
    176      -6.9141      2.00000
    177      -6.8925      2.00000
    178      -6.8706      2.00000
    179      -6.8363      2.00000
    180      -6.8029      2.00000
    181      -6.7916      2.00000
    182      -6.7771      2.00000
    183      -6.7281      2.00000
    184      -6.7202      2.00000
    185      -6.6675      2.00000
    186      -6.6604      2.00000
    187      -6.6336      2.00000
    188      -6.6137      2.00000
    189      -6.5677      2.00000
    190      -6.5482      2.00000
    191      -6.4964      2.00000
    192      -6.4542      2.00000
    193      -6.4344      2.00000
    194      -6.4166      2.00000
    195      -6.3795      2.00000
    196      -6.3556      2.00000
    197      -6.3531      2.00000
    198      -6.3324      2.00000
    199      -6.3133      2.00000
    200      -6.2726      2.00000
    201      -6.2465      2.00000
    202      -6.2070      2.00000
    203      -6.1751      2.00000
    204      -6.1626      2.00000
    205      -6.1291      2.00000
    206      -6.1049      2.00000
    207      -6.0863      2.00000
    208      -6.0795      2.00000
    209      -6.0321      2.00000
    210      -6.0132      2.00000
    211      -5.9828      2.00000
    212      -5.9740      2.00000
    213      -5.9302      2.00000
    214      -5.9257      2.00000
    215      -5.8959      2.00000
    216      -5.8837      2.00000
    217      -5.8680      2.00000
    218      -5.8452      2.00000
    219      -5.8306      2.00000
    220      -5.8051      2.00000
    221      -5.7753      2.00000
    222      -5.7446      2.00000
    223      -5.7356      2.00000
    224      -5.6891      2.00000
    225      -5.6703      2.00000
    226      -5.6605      2.00000
    227      -5.6126      2.00000
    228      -5.5946      2.00000
    229      -5.5523      2.00000
    230      -5.5307      2.00000
    231      -5.5120      2.00000
    232      -5.5002      2.00000
    233      -5.4919      2.00000
    234      -5.4420      2.00000
    235      -5.4315      2.00000
    236      -5.3758      2.00000
    237      -5.3548      2.00000
    238      -5.3327      2.00000
    239      -5.3065      2.00000
    240      -5.2850      2.00000
    241      -5.2625      2.00000
    242      -5.2337      2.00000
    243      -5.2155      2.00000
    244      -5.1869      2.00000
    245      -5.1651      2.00000
    246      -5.1580      2.00000
    247      -5.0997      2.00000
    248      -5.0752      2.00000
    249      -5.0734      2.00000
    250      -5.0457      2.00000
    251      -5.0357      2.00000
    252      -4.9855      2.00000
    253      -4.9525      2.00000
    254      -4.9431      2.00000
    255      -4.9161      2.00000
    256      -4.8943      2.00000
    257      -4.8296      2.00000
    258      -4.8173      2.00000
    259      -4.7969      2.00000
    260      -4.7619      2.00000
    261      -4.7468      2.00000
    262      -4.7105      2.00000
    263      -4.6726      2.00000
    264      -4.6199      2.00000
    265      -4.6055      2.00000
    266      -4.5400      2.00000
    267      -4.4688      2.00000
    268      -4.3796      2.00000
    269      -4.3169      2.00000
    270      -4.2953      2.00000
    271      -4.2740      2.00000
    272      -4.1269      2.00000
    273      -4.1224      2.00000
    274      -4.0898      2.00000
    275      -4.0602      2.00000
    276      -3.9708      2.00000
    277      -3.9701      2.00000
    278      -3.8505      2.00000
    279      -3.7959      2.00000
    280      -3.6882      2.00000
    281      -3.5905      2.00000
    282      -3.5488      2.00000
    283      -3.4343      2.00000
    284      -3.4274      2.00000
    285      -3.4027      2.00000
    286      -3.3799      2.00000
    287      -3.2360      2.00000
    288      -3.1144      2.00000
    289      -3.0406      2.00000
    290      -2.9651      2.00000
    291      -2.9089      2.00000
    292      -2.8836      2.00000
    293      -2.8552      2.00000
    294      -2.8517      2.00000
    295      -2.8269      2.00000
    296      -2.7935      2.00000
    297      -2.7645      2.00000
    298      -2.7302      2.00000
    299      -2.7206      2.00000
    300      -2.6634      2.00000
    301      -2.6135      2.00000
    302      -2.6041      2.00000
    303      -2.5815      2.00000
    304      -2.5354      2.00000
    305      -2.4933      2.00000
    306      -2.4731      2.00000
    307      -2.4509      2.00000
    308      -2.3697      2.00000
    309      -2.3547      2.00000
    310      -2.3519      2.00000
    311      -2.3337      2.00000
    312      -2.2933      2.00000
    313      -2.2756      2.00000
    314      -2.2646      2.00000
    315      -2.2137      2.00000
    316      -2.1976      2.00000
    317      -2.1638      2.00000
    318      -2.0553      2.00000
    319      -1.9683      2.00000
    320      -1.9216      2.00000
    321      -1.8820      2.00000
    322      -1.8416      2.00000
    323      -1.8284      2.00000
    324      -1.7956      2.00000
    325      -1.7874      2.00000
    326      -1.7708      2.00000
    327      -1.7557      2.00000
    328      -1.7254      2.00000
    329      -1.6727      2.00000
    330      -1.6261      2.00000
    331      -1.6196      2.00000
    332      -1.5473      2.00000
    333      -1.5309      2.00000
    334      -1.4833      2.00000
    335      -1.4732      2.00000
    336      -1.4539      2.00000
    337      -1.4319      2.00000
    338      -1.3889      2.00000
    339      -1.3604      2.00000
    340      -1.2985      2.00000
    341      -1.1851      2.00000
    342      -0.8649      2.00301
    343      -0.6943      2.04734
    344      -0.6225      2.07091
    345      -0.5364      1.97868
    346      -0.5115      1.90006
    347       0.5161     -0.00000
    348       0.6041     -0.00000
    349       0.8025     -0.00000
    350       0.8630     -0.00000
    351       1.0446     -0.00000
    352       1.1676     -0.00000
    353       1.6243     -0.00000
    354       1.6487     -0.00000
    355       1.7972     -0.00000
    356       1.8211     -0.00000
    357       1.8713     -0.00000
    358       1.9320     -0.00000
    359       1.9562     -0.00000
    360       2.1334     -0.00000
    361       2.1953     -0.00000
    362       2.7044     -0.00000
    363       2.9430     -0.00000
    364       3.0439     -0.00000
    365       3.0569     -0.00000
    366       3.1055     -0.00000
    367       3.1948     -0.00000
    368       3.2230     -0.00000
    369       3.2503     -0.00000
    370       3.3319     -0.00000
    371       3.3403     -0.00000
    372       3.3875     -0.00000
    373       3.4106     -0.00000
    374       3.5072     -0.00000
    375       3.5740     -0.00000
    376       3.5792     -0.00000
    377       3.6195     -0.00000
    378       3.6415     -0.00000
    379       3.7187     -0.00000
    380       3.8016     -0.00000
    381       3.8436     -0.00000
    382       4.0176     -0.00000
    383       4.0955     -0.00000
    384       4.2005     -0.00000
    385       4.4251     -0.00000
    386       4.5856     -0.00000
    387       4.6264     -0.00000
    388       4.6602     -0.00000
    389       4.6829     -0.00000
    390       4.6973     -0.00000
    391       4.7531     -0.00000
    392       4.7918     -0.00000
    393       4.8310     -0.00000
    394       4.8516     -0.00000
    395       4.9018     -0.00000
    396       4.9631      0.00000
    397       4.9853      0.00000
    398       5.0131      0.00000
    399       5.0380      0.00000
    400       5.0593      0.00000
    401       5.0756      0.00000
    402       5.1192      0.00000
    403       5.1293      0.00000
    404       5.1631      0.00000
    405       5.2473      0.00000
    406       5.2755      0.00000
    407       5.4047      0.00000
    408       5.4475      0.00000
    409       5.4996      0.00000
    410       5.5649      0.00000
    411       5.6349      0.00000
    412       5.7010      0.00000
    413       5.7369      0.00000
    414       5.8339      0.00000
    415       5.9091      0.00000
    416       5.9783      0.00000
    417       6.0189      0.00000
    418       6.1134      0.00000
    419       6.1782      0.00000
    420       6.2071      0.00000
    421       6.2489      0.00000
    422       6.3116      0.00000
    423       6.3594      0.00000
    424       6.3923      0.00000
    425       6.3985      0.00000
    426       6.4645      0.00000
    427       6.5457      0.00000
    428       6.6016      0.00000
    429       6.6292      0.00000
    430       6.7056      0.00000
    431       6.7391      0.00000
    432       6.7530      0.00000
    433       6.7687      0.00000
    434       6.8161      0.00000
    435       6.8264      0.00000
    436       6.8865      0.00000
    437       6.9177      0.00000
    438       6.9473      0.00000
    439       6.9676      0.00000
    440       7.0351      0.00000
    441       7.0384      0.00000
    442       7.0665      0.00000
    443       7.1130      0.00000
    444       7.1683      0.00000
    445       7.1801      0.00000
    446       7.2157      0.00000
    447       7.2616      0.00000
    448       7.3290      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
 10.143  13.487  -0.001  -0.002  -0.003   0.004   0.007   0.011
 13.487  17.932  -0.001  -0.003  -0.005   0.006   0.009   0.015
 -0.001  -0.001  -4.304   0.005  -0.003   8.421  -0.008   0.004
 -0.002  -0.003   0.005  -4.290   0.002  -0.008   8.399  -0.004
 -0.003  -0.005  -0.003   0.002  -4.288   0.004  -0.004   8.396
  0.004   0.006   8.421  -0.008   0.004 -18.611   0.013  -0.004
  0.007   0.009  -0.008   8.399  -0.004   0.013 -18.579   0.011
  0.011   0.015   0.004  -0.004   8.396  -0.004   0.011 -18.570
 total augmentation occupancy for first ion, spin component:           1
  9.110  -4.348  -0.453  -0.022  -0.310  -0.106  -0.002  -0.069
 -4.348   2.227   0.286   0.047   0.238   0.067   0.002   0.045
 -0.453   0.286   1.883  -0.200   0.249   0.203  -0.039   0.035
 -0.022   0.047  -0.200   1.396   0.207  -0.039   0.118   0.027
 -0.310   0.238   0.249   0.207   1.529   0.035   0.027   0.131
 -0.106   0.067   0.203  -0.039   0.035   0.026  -0.007   0.006
 -0.002   0.002  -0.039   0.118   0.027  -0.007   0.011   0.003
 -0.069   0.045   0.035   0.027   0.131   0.006   0.003   0.013


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   900.29908   900.29908   900.29908
  Ewald   -3801.56846    80.62641 -2991.12072  -187.82127  2242.78613  1105.50187
  Hartree  6004.04310  9651.62399  6511.23565  -314.88100  1149.53122   202.15730
  E(xc)   -2772.91731 -2774.82150 -2772.60852     1.00485     5.67010     4.85090
  Local  -10836.69888-18458.79283-12213.11476   529.82814 -3322.92674 -1229.23329
  n-local -1260.35294 -1259.32848 -1258.44430    -8.31194    -0.68871    -5.07685
  augment   137.03582   139.30509   140.76973    -0.36472     2.35548     0.26959
  Kinetic 11611.47363 11707.13473 11666.35024   -16.47599   -72.39827   -74.65473
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -18.6859732    -13.9534923    -16.6335995      2.9780638      4.3291980      3.8147993
  in kB      -12.2477054     -9.1458048    -10.9024788      1.9519694      2.8375692      2.5004070
  external PRESSURE =     -10.7653297 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2444.40
      direct lattice vectors                 reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210 -0.033676850     0.000000000  0.074235440  0.000185589
     0.000000000 -0.033676850 13.470739210     0.000000000  0.000185589  0.074235440

  length of vectors
    13.470739210 13.470781306 13.470781306     0.074234976  0.074235672  0.074235672


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.477E+02 -.136E+02 -.759E+02   0.513E+02 0.149E+02 0.781E+02   -.356E+01 -.114E+01 -.226E+01   -.112E-02 -.423E-02 0.364E-02
   -.559E+02 0.694E+02 -.960E+02   0.564E+02 -.700E+02 0.965E+02   -.545E+00 0.637E+00 -.596E+00   -.100E-02 -.269E-02 0.231E-02
   -.521E+02 -.251E+02 -.185E+02   0.527E+02 0.262E+02 0.183E+02   -.585E+00 -.104E+01 0.244E+00   -.833E-03 -.409E-03 0.320E-02
   -.296E+02 -.313E+01 -.325E+01   0.331E+02 0.388E+01 0.594E+01   -.355E+01 -.871E+00 -.260E+01   -.185E-02 -.132E-02 0.417E-02
   -.551E+02 -.766E+02 -.477E+01   0.553E+02 0.800E+02 0.311E+01   -.169E+00 -.341E+01 0.168E+01   -.218E-02 -.644E-03 0.207E-02
   -.589E+02 -.789E+01 0.219E+01   0.583E+02 0.835E+01 -.333E+01   0.556E+00 -.479E+00 0.115E+01   -.260E-02 -.433E-03 -.166E-02
   -.396E+02 0.108E+03 -.434E+02   0.391E+02 -.109E+03 0.431E+02   0.412E+00 0.105E+01 0.239E+00   -.318E-02 -.299E-02 -.254E-02
   -.350E+02 0.149E+03 -.125E+03   0.347E+02 -.152E+03 0.126E+03   0.242E+00 0.296E+01 -.120E+01   -.175E-02 -.294E-02 -.169E-04
   -.936E+01 0.697E+02 0.268E+02   0.683E+01 -.704E+02 -.303E+02   0.251E+01 0.819E+00 0.341E+01   -.335E-02 -.305E-02 -.411E-02
   -.445E+02 0.225E+02 0.213E+02   0.416E+02 -.245E+02 -.241E+02   0.290E+01 0.194E+01 0.286E+01   -.238E-02 0.262E-02 -.439E-02
   -.332E+02 0.231E+02 0.756E+01   0.345E+02 -.207E+02 -.203E+01   -.133E+01 -.250E+01 -.557E+01   -.691E-03 0.123E-02 -.237E-02
   -.975E+02 -.439E+02 0.117E+03   0.990E+02 0.446E+02 -.118E+03   -.153E+01 -.685E+00 0.132E+01   0.248E-02 0.436E-02 -.115E-02
   -.610E+02 -.904E+02 0.919E+02   0.630E+02 0.918E+02 -.925E+02   -.195E+01 -.147E+01 0.600E+00   0.393E-02 0.409E-02 -.207E-02
   0.358E+02 -.250E+01 0.102E+03   -.359E+02 -.720E+00 -.108E+03   0.106E+00 0.323E+01 0.676E+01   0.110E-02 0.273E-02 0.552E-03
   0.147E+03 0.618E+02 -.595E+01   -.149E+03 -.625E+02 0.699E+01   0.135E+01 0.610E+00 -.108E+01   -.122E-02 0.116E-03 -.109E-02
   0.129E+03 0.100E+03 0.449E+01   -.130E+03 -.101E+03 -.448E+01   0.147E+01 0.905E+00 -.245E-02   -.278E-02 0.109E-03 0.125E-03
   -.136E+02 -.718E+02 0.703E+02   0.172E+02 0.784E+02 -.686E+02   -.362E+01 -.655E+01 -.167E+01   0.422E-02 0.632E-02 0.113E-02
   -.103E+03 0.107E+02 0.626E+02   0.105E+03 -.124E+02 -.629E+02   -.195E+01 0.161E+01 0.268E+00   0.510E-02 0.367E-02 0.241E-03
   -.140E+03 -.167E+02 0.240E+02   0.142E+03 0.163E+02 -.244E+02   -.226E+01 0.395E+00 0.326E+00   0.319E-02 0.129E-02 -.988E-03
   -.251E+02 -.234E+01 0.373E+02   0.226E+02 -.302E+01 -.404E+02   0.253E+01 0.536E+01 0.313E+01   0.268E-02 0.961E-03 -.841E-03
   0.629E+02 -.841E+02 0.128E+02   -.643E+02 0.849E+02 -.121E+02   0.141E+01 -.824E+00 -.718E+00   0.110E-02 0.217E-02 -.457E-03
   0.926E+02 -.596E+02 0.639E+02   -.946E+02 0.596E+02 -.640E+02   0.201E+01 -.416E-01 0.668E-01   0.229E-02 0.409E-02 0.240E-03
   -.340E+02 -.164E+02 -.257E+02   0.349E+02 0.200E+02 0.280E+02   -.935E+00 -.352E+01 -.234E+01   0.107E-02 0.567E-03 0.965E-03
   -.424E+02 0.283E+02 -.468E+02   0.433E+02 -.283E+02 0.477E+02   -.945E+00 -.380E-01 -.908E+00   0.673E-03 -.636E-04 0.184E-02
   0.346E+02 -.470E+02 -.112E+02   -.350E+02 0.481E+02 0.116E+02   0.474E+00 -.109E+01 -.343E+00   -.309E-03 0.263E-03 0.145E-02
   -.289E+02 -.311E+02 -.214E+02   0.305E+02 0.341E+02 0.244E+02   -.153E+01 -.298E+01 -.295E+01   0.488E-03 0.459E-03 0.111E-02
   0.107E+03 -.652E+02 -.196E+01   -.109E+03 0.670E+02 0.681E+00   0.233E+01 -.181E+01 0.130E+01   0.766E-03 -.176E-02 0.199E-02
   0.985E+02 -.188E+02 -.290E+02   -.994E+02 0.188E+02 0.283E+02   0.889E+00 0.146E-01 0.757E+00   -.634E-03 -.123E-02 -.204E-03
   0.296E+02 0.528E+02 -.661E+02   -.292E+02 -.541E+02 0.659E+02   -.382E+00 0.126E+01 0.142E+00   0.470E-03 -.207E-02 0.363E-03
   -.474E+02 0.836E+02 -.783E+02   0.499E+02 -.857E+02 0.800E+02   -.249E+01 0.218E+01 -.170E+01   -.266E-03 -.376E-03 0.905E-03
   0.829E+02 0.255E+02 -.421E+02   -.850E+02 -.285E+02 0.396E+02   0.205E+01 0.301E+01 0.248E+01   0.687E-03 -.137E-02 -.280E-03
   0.649E+02 0.173E+02 -.502E+02   -.662E+02 -.211E+02 0.485E+02   0.128E+01 0.373E+01 0.174E+01   0.509E-03 -.702E-03 -.540E-03
   0.786E+02 -.565E+02 -.585E+02   -.744E+02 0.619E+02 0.594E+02   -.417E+01 -.547E+01 -.858E+00   0.111E-02 0.593E-03 0.528E-03
   0.263E+02 0.600E+02 -.142E+03   -.259E+02 -.613E+02 0.145E+03   -.403E+00 0.138E+01 -.256E+01   0.514E-03 0.106E-02 -.892E-03
   -.403E+02 0.539E+02 -.125E+03   0.413E+02 -.544E+02 0.127E+03   -.106E+01 0.478E+00 -.149E+01   -.854E-03 0.113E-03 0.103E-02
   0.710E+02 0.126E+02 -.318E+01   -.764E+02 -.173E+02 0.292E+01   0.540E+01 0.469E+01 0.231E+00   -.297E-02 0.361E-03 0.172E-02
   0.117E+03 -.869E+02 0.775E+02   -.117E+03 0.895E+02 -.797E+02   0.624E+00 -.264E+01 0.219E+01   -.141E-02 0.102E-03 0.235E-02
   0.135E+03 -.802E+02 0.649E+02   -.136E+03 0.811E+02 -.669E+02   0.108E+01 -.962E+00 0.205E+01   0.122E-03 0.121E-02 0.721E-03
   -.425E+02 -.980E+01 -.549E+02   0.442E+02 0.120E+02 0.613E+02   -.169E+01 -.222E+01 -.642E+01   -.211E-02 0.957E-03 0.253E-02
   -.163E+03 0.219E+01 0.330E+01   0.165E+03 -.283E+01 -.445E+01   -.203E+01 0.634E+00 0.115E+01   -.307E-02 0.837E-03 0.128E-02
   -.189E+03 -.182E+02 -.242E+02   0.191E+03 0.178E+02 0.243E+02   -.220E+01 0.376E+00 -.128E+00   -.436E-02 0.101E-02 -.161E-02
   -.762E+02 -.296E+02 0.203E+02   0.755E+02 0.286E+02 -.268E+02   0.689E+00 0.952E+00 0.651E+01   -.289E-02 0.681E-03 -.230E-02
   0.807E+02 -.505E+02 -.401E+02   -.821E+02 0.510E+02 0.408E+02   0.141E+01 -.495E+00 -.655E+00   -.232E-02 0.473E-03 -.109E-02
   0.130E+03 -.105E+02 -.149E+02   -.132E+03 0.107E+02 0.146E+02   0.215E+01 -.231E+00 0.315E+00   -.840E-03 0.887E-03 0.726E-03
   -.301E+02 -.774E+01 -.336E+02   0.298E+02 0.973E+01 0.375E+02   0.243E+00 -.202E+01 -.391E+01   -.440E-02 0.254E-03 -.141E-02
   0.480E+02 0.298E+02 0.799E+01   -.488E+02 -.300E+02 -.698E+01   0.853E+00 0.291E+00 -.104E+01   -.314E-02 0.118E-02 -.177E-02
   -.516E+02 -.607E+02 0.585E+02   0.522E+02 0.617E+02 -.581E+02   -.619E+00 -.959E+00 -.427E+00   -.239E-02 0.141E-02 -.617E-03
   -.409E+02 -.483E+02 0.119E+02   0.401E+02 0.490E+02 -.783E+01   0.715E+00 -.715E+00 -.407E+01   -.397E-02 0.877E-05 -.948E-03
   -.102E+03 -.790E+02 0.983E+02   0.104E+03 0.808E+02 -.984E+02   -.242E+01 -.187E+01 0.144E+00   -.185E-02 0.126E-02 -.108E-02
   -.194E+02 -.174E+02 0.919E+02   0.202E+02 0.173E+02 -.926E+02   -.778E+00 0.724E-01 0.646E+00   -.241E-02 0.198E-02 -.160E-03
   0.113E+03 0.449E+02 0.792E+02   -.114E+03 -.456E+02 -.795E+02   0.906E+00 0.683E+00 0.288E+00   -.293E-02 0.117E-02 -.877E-03
   0.138E+03 0.838E+02 0.267E+02   -.140E+03 -.861E+02 -.265E+02   0.260E+01 0.228E+01 -.275E+00   -.316E-02 0.188E-02 -.792E-03
   0.744E+02 0.299E+02 0.626E+02   -.732E+02 -.310E+02 -.662E+02   -.118E+01 0.117E+01 0.360E+01   -.224E-02 0.957E-03 0.998E-03
   -.180E+02 -.450E+02 0.119E+02   0.170E+02 0.483E+02 -.164E+02   0.101E+01 -.337E+01 0.453E+01   -.229E-02 0.210E-02 0.345E-03
   0.376E+02 -.161E+02 -.702E+02   -.392E+02 0.179E+02 0.759E+02   0.170E+01 -.172E+01 -.574E+01   -.159E-02 0.998E-03 0.250E-02
   0.161E+03 0.211E+02 0.445E+01   -.163E+03 -.218E+02 -.598E+01   0.243E+01 0.733E+00 0.152E+01   -.631E-03 0.279E-03 0.143E-02
   0.157E+03 0.155E+02 -.281E+02   -.158E+03 -.161E+02 0.278E+02   0.156E+01 0.609E+00 0.238E+00   0.627E-04 -.308E-03 0.576E-03
   -.161E+02 -.383E+02 -.251E+02   0.178E+02 0.366E+02 0.178E+02   -.173E+01 0.177E+01 0.729E+01   -.832E-03 -.592E-03 -.717E-03
   -.152E+03 -.869E+02 -.125E+03   0.153E+03 0.876E+02 0.126E+03   -.170E+01 -.711E+00 -.871E+00   -.726E-03 0.197E-03 -.416E-03
   -.145E+03 -.396E+02 -.997E+02   0.147E+03 0.393E+02 0.100E+03   -.230E+01 0.282E+00 -.330E+00   -.178E-02 0.105E-02 0.162E-02
   0.334E+01 -.260E+02 -.153E+02   -.935E+01 0.294E+02 0.177E+02   0.602E+01 -.346E+01 -.243E+01   0.614E-03 -.232E-02 -.609E-03
   0.361E+02 -.376E+02 0.105E+03   -.365E+02 0.382E+02 -.107E+03   0.461E+00 -.547E+00 0.262E+01   0.451E-03 -.235E-02 -.105E-02
   0.968E+02 -.622E+02 0.128E+03   -.977E+02 0.631E+02 -.130E+03   0.917E+00 -.947E+00 0.111E+01   0.233E-02 -.452E-02 -.824E-03
   0.304E+02 0.418E+02 0.478E+02   -.268E+02 -.457E+02 -.508E+02   -.365E+01 0.388E+01 0.304E+01   0.123E-02 -.407E-02 -.840E-03
   -.161E+02 0.505E+02 -.115E+03   0.160E+02 -.503E+02 0.116E+03   0.388E-01 -.206E+00 -.921E+00   0.994E-03 -.390E-02 -.729E-03
   -.755E+02 0.547E+02 -.950E+02   0.765E+02 -.554E+02 0.962E+02   -.999E+00 0.815E+00 -.115E+01   -.144E-03 -.242E-02 -.911E-03
   0.562E+02 -.740E+00 0.408E+02   -.579E+02 0.340E+01 -.380E+02   0.167E+01 -.272E+01 -.282E+01   0.159E-02 -.472E-02 0.123E-02
   0.829E+02 0.510E+02 0.429E+02   -.841E+02 -.516E+02 -.425E+02   0.112E+01 0.536E+00 -.431E+00   0.179E-02 -.389E-02 0.220E-02
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   -.679E+02 -.698E+01 -.524E+02   0.737E+02 0.631E+01 0.540E+02   -.576E+01 0.670E+00 -.155E+01   0.952E-03 0.270E-03 0.273E-03
   0.660E+01 -.257E+02 -.576E+02   -.832E+01 0.274E+02 0.628E+02   0.172E+01 -.164E+01 -.518E+01   -.356E-03 0.164E-03 0.692E-03
   0.733E+02 0.117E+02 0.790E-01   -.790E+02 -.125E+02 0.104E+01   0.572E+01 0.808E+00 -.113E+01   -.690E-04 -.310E-03 0.331E-03
   -.338E+02 -.270E+02 0.651E+02   0.353E+02 0.294E+02 -.702E+02   -.152E+01 -.249E+01 0.513E+01   -.501E-03 -.936E-03 0.247E-03
   -.412E+02 -.187E+02 0.138E+02   0.470E+02 0.198E+02 -.148E+02   -.575E+01 -.111E+01 0.984E+00   0.317E-03 -.630E-03 0.457E-03
   -.409E+02 0.215E+02 0.633E+02   0.433E+02 -.229E+02 -.686E+02   -.234E+01 0.133E+01 0.525E+01   -.258E-03 -.133E-03 -.494E-03
   0.242E+02 -.179E+02 -.569E+02   -.267E+02 0.193E+02 0.622E+02   0.241E+01 -.136E+01 -.523E+01   -.391E-03 0.348E-03 0.122E-03
   0.228E+02 0.498E+02 0.548E+02   -.229E+02 -.549E+02 -.578E+02   0.429E-01 0.506E+01 0.300E+01   0.104E-02 0.122E-02 -.469E-04
   0.381E+02 0.213E+02 0.614E+02   -.416E+02 -.220E+02 -.660E+02   0.353E+01 0.604E+00 0.463E+01   0.962E-03 0.119E-02 0.163E-03
   -.679E-01 -.463E+02 -.371E+02   -.388E-01 0.514E+02 0.401E+02   0.117E+00 -.509E+01 -.295E+01   0.698E-04 -.433E-03 -.451E-03
   -.276E+02 -.338E+02 -.467E+02   0.310E+02 0.343E+02 0.515E+02   -.335E+01 -.474E+00 -.477E+01   -.110E-03 0.530E-04 -.354E-03
   0.381E+02 -.157E+02 -.446E+02   -.402E+02 0.171E+02 0.500E+02   0.209E+01 -.134E+01 -.535E+01   0.873E-03 -.554E-03 -.563E-03
   0.441E+02 -.293E+02 -.179E+02   -.489E+02 0.324E+02 0.184E+02   0.484E+01 -.309E+01 -.412E+00   0.787E-04 -.491E-03 -.667E-03
   -.145E+02 0.258E+02 0.248E+02   0.167E+02 -.273E+02 -.299E+02   -.222E+01 0.150E+01 0.508E+01   0.280E-03 0.654E-03 0.439E-03
   -.398E+02 0.358E+02 0.207E+02   0.448E+02 -.388E+02 -.212E+02   -.494E+01 0.292E+01 0.453E+00   0.251E-03 0.300E-03 0.520E-03
   0.563E+02 0.231E+01 0.315E+02   -.619E+02 -.415E+01 -.358E+02   0.560E+01 0.182E+01 0.431E+01   -.770E-03 -.512E-03 0.537E-03
   0.931E+01 -.184E+02 0.176E+02   -.122E+02 0.202E+02 -.224E+02   0.289E+01 -.184E+01 0.484E+01   0.361E-03 0.370E-03 0.239E-03
 -----------------------------------------------------------------------------------------------
   0.831E+01 0.445E+01 0.604E+02   0.150E-11 0.217E-12 0.263E-12   -.835E+01 -.453E+01 -.604E+02   0.965E-03 0.175E-01 0.536E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     12.60049      5.96194     11.85194         0.003729      0.061439     -0.029541
      0.29691      6.65849     12.44814        -0.016941     -0.005500     -0.012801
      0.38427      7.93305     11.86739         0.025219      0.010524      0.019039
     12.77448      8.05352     10.83577         0.030972     -0.120373      0.100363
      1.30825      8.87594     12.30299         0.008484     -0.041080      0.021075
      2.11916      8.45553     13.35173         0.014879     -0.012463      0.007618
      2.04558      7.20506      0.44263        -0.022392     -0.026632     -0.022380
      1.13690      6.25351     -0.00302        -0.014992      0.026684     -0.030759
      2.89806      7.16764      1.65941        -0.026619      0.095097     -0.112891
      3.01531      9.31638      0.72104         0.005528     -0.052938      0.022124
      3.65970      9.05848      3.08773         0.003749     -0.011353     -0.046538
      4.59312     10.08238      3.22539        -0.002893      0.012235      0.037548
      4.67720     10.79220      4.42358         0.006185      0.005270     -0.011584
      3.82353     10.45421      5.47104        -0.003902      0.012556      0.040392
      2.89489      9.41488      5.34152         0.007945     -0.014417     -0.039035
      2.81341      8.71682      4.15160        -0.002612      0.003683      0.013113
      4.46570     12.25203      6.98578        -0.009739     -0.002628      0.014492
      5.85312     12.35391      7.01611         0.018947     -0.019498     -0.007553
      6.43596      0.01231      7.61994        -0.009144     -0.015783     -0.008131
      5.62483      1.01853      8.14361         0.013804      0.002406     -0.003893
      4.23311      0.92407      8.06877        -0.024690      0.011722      0.004775
      3.65751     13.27341      7.46871         0.012209      0.013955      0.001865
      7.18165      2.03690      9.83656        -0.049946      0.056448     -0.030436
      7.29854      3.40560     10.40524         0.011675     -0.001582      0.016054
      6.33868      4.21991      9.79547        -0.003689      0.014249     -0.003763
      5.65255      3.42665      8.75634         0.049129     -0.035018      0.035558
      6.13201      5.54993     10.14556         0.019875     -0.016609      0.013787
      7.00728      6.02960     11.11075        -0.016503      0.003633     -0.005387
      7.98712      5.22317     11.69568         0.003831     -0.005316      0.017068
      8.15919      3.87894     11.38833        -0.023653      0.024160     -0.005917
      8.84125      6.07413     12.54800        -0.040437      0.055190     -0.016574
      7.19899      7.42158     11.59221         0.044422     -0.019014      0.031049
      9.26143      8.53264     12.53286         0.019340      0.014716      0.010599
     10.26629      8.50347      0.03522         0.007164      0.054736     -0.035196
     11.25691      9.47684      0.06073         0.002943      0.006061     -0.004542
     11.22557     10.49854     12.62125        -0.006145     -0.010423     -0.022230
     10.18879     10.60673     11.69376         0.002538     -0.046186      0.028761
      9.20797      9.62090     11.64452         0.004184     -0.000493     -0.003833
     12.58123     11.97201      0.39459        -0.003204      0.008420     -0.018380
      0.44950     12.10330      0.76887         0.019800      0.002807     -0.003431
      0.76854     12.49761      2.07282        -0.006346      0.003025      0.009274
     13.20782     12.79380      2.96448         0.001015     -0.010572      0.010459
     11.87422     12.76973      2.53534        -0.011968      0.004452      0.011010
     11.55464     12.34474      1.26326         0.012756      0.012486      0.011331
     12.55762     12.30526      5.25924        -0.016236     -0.024873     -0.052345
     12.61069     13.01634      6.53843         0.009208      0.011113     -0.034988
      0.19295      0.46621      6.50395         0.011847      0.033527      0.019406
      0.67541      0.52343      5.07892        -0.048062     -0.042530      0.044063
      0.61252      1.15467      7.63757         0.008323     -0.002211      0.018855
     13.31607      0.94471      8.78678         0.014638     -0.012042      0.026896
     12.15288      0.18060      8.76489        -0.005978     -0.016704     -0.033579
     11.78694     12.87076      7.64269         0.005136     -0.000361     -0.022148
     11.45851      0.28192     10.05920         0.011565      0.010817     -0.013804
      0.04755      1.46769     10.19973         0.003154      0.006618      0.009987
     11.92431      1.44362     12.21406         0.013582      0.003897     -0.004369
     10.57513      1.45538     12.61193        -0.013687     -0.003907     -0.010129
     10.21021      1.92986      0.41070         0.005177     -0.000626     -0.000466
     11.18318      2.39216      1.29687        -0.000734      0.000831      0.008630
     12.52720      2.36123      0.92186         0.019756      0.007013      0.012798
     12.90008      1.86133     13.13659        -0.000345      0.004046      0.002634
      9.78792      3.37746      3.05484         0.011527     -0.006596      0.000116
      8.84122      4.02322      2.25119         0.001313      0.006855     -0.000000
      7.77298      4.70361      2.84145         0.024596     -0.020507      0.011078
      7.64436      4.74137      4.22803        -0.008073     -0.018590     -0.014089
      8.58725      4.07967      5.02844        -0.001265     -0.000179      0.000413
      9.64923      3.39539      4.45084        -0.033953      0.021674     -0.014821
      5.41008      5.36495      5.39267        -0.016856     -0.066938     -0.029769
      5.13518      6.50315      6.33784         0.004074     -0.014867     -0.020174
      6.24453      7.35635      6.32579        -0.001200      0.034768      0.008272
      7.18767      6.87113      5.29770        -0.041277     -0.020741     -0.003759
      6.39240      8.43483      7.19182        -0.004138      0.009968      0.007084
      5.32313      8.63933      8.05051        -0.003455      0.005173      0.019021
      4.16936      7.85503      8.01346        -0.008400     -0.025150     -0.024135
      4.04273      6.75289      7.16769         0.004250     -0.017200     -0.019422
      3.16696      8.47723      8.92138         0.004651      0.003710      0.006647
      5.12534      9.73613      9.02326         0.031028      0.058816      0.035476
      3.06226     10.76468      9.98988         0.005865      0.003393      0.009147
      1.69942     10.91934      9.71820        -0.030535     -0.019784     -0.014781
      1.02919     12.08784     10.06673         0.001418     -0.005195     -0.003948
      1.73366     13.16697     10.60454        -0.027067      0.029310     -0.006758
      3.06266     12.96942     10.99201         0.014296      0.031900      0.019799
      3.72125     11.77310     10.71201        -0.018084      0.016184      0.006024
      1.49188      3.62137     10.04678         0.013761      0.008248     -0.006172
      0.09218      3.04251     10.19911        -0.000728      0.018848     -0.025478
     12.56778      3.57150      9.20909        -0.010936     -0.012937     -0.005437
     12.96571      4.28707      8.13040         0.005882      0.013551     -0.024226
      0.90499      4.51271      7.85272        -0.009979     -0.011925      0.016436
      1.85945      4.16678      8.74726         0.005389      0.005162     -0.000715
     11.07720      5.85214      7.91464        -0.005830      0.029159     -0.036493
     10.87058      6.97952      6.99654        -0.012197      0.021396     -0.004821
     11.51639      6.69719      5.78403        -0.000639     -0.029072      0.036843
     12.30382      5.45316      5.97626         0.064314     -0.040943     -0.054513
     11.39254      7.52474      4.66902         0.022060     -0.026253     -0.008892
     10.63399      8.67150      4.87970         0.004232     -0.031102      0.008367
     10.11086      9.00060      6.13188        -0.009155      0.026015     -0.040356
     10.18812      8.16321      7.23378        -0.021466      0.018528      0.008603
      9.33523     10.24893      6.00268        -0.061910      0.049910      0.077119
     10.10112      9.65705      3.89893         0.017337     -0.034590     -0.006769
      8.61659     11.68453      4.11673        -0.007902      0.004957      0.019656
      7.82168     11.57620      2.97172         0.005965     -0.057506     -0.008403
      7.02738     12.64593      2.55830        -0.002265      0.001036     -0.003577
      7.02979      0.36178      3.33763         0.002322     -0.004821     -0.010439
      7.87001      0.48374      4.44928        -0.011043      0.055710      0.017876
      8.66354     12.89539      4.81769         0.005080     -0.012305      0.010189
      5.58263      1.72468      1.93985        -0.001159     -0.010177     -0.014468
      4.39353      2.45216      2.04221         0.001314     -0.004550      0.033473
      3.75267      2.86609      0.87708        -0.002210      0.003111     -0.004008
      4.27882      2.51720     13.09157         0.013970     -0.010121      0.029329
      5.46356      1.78539     13.01375         0.004023     -0.004107     -0.028055
      6.13475      1.41290      0.69582         0.004778     -0.010020      0.006365
     12.06168      6.85703     10.93442        -0.026920     -0.024609     -0.006755
      3.39784      8.48616      1.81390         0.015493      0.007550     -0.001106
      6.18635      2.12699      8.82760        -0.012171     -0.012343     -0.018954
      8.40264      7.41218     12.34322         0.009145      0.042992      0.012175
     13.38848     13.00396      4.36208        -0.017416     -0.029475      0.002470
     12.28306      1.02648     10.90054         0.011818      0.018683     -0.016773
      6.71999      5.61888      4.88218        -0.006245     -0.028376     -0.008983
      3.76786      9.64337      9.45740        -0.012486      0.007568      0.021749
     12.04700      5.01864      7.32314         0.006381      0.017467     -0.014482
      9.31054     10.56602      4.64011        -0.004251     -0.023741      0.026698
      3.78406     11.07912      6.69127         0.010968     -0.012143      0.024827
     12.17567      4.84077     12.10049        -0.023174      0.015556     -0.018345
     12.53133      8.95977     10.05198        -0.000521     -0.007864     -0.006928
      3.09866      6.23610      2.42321        -0.003186      0.003822      0.006139
      3.32305     10.48922      0.57926         0.014945     -0.012092      0.037114
     12.25504     11.44320     12.61117        -0.000882     -0.041682     -0.026343
      7.76428      1.02285     10.17871        -0.009627     -0.020378     -0.003361
      4.79741      3.80471      7.96724         0.001466     -0.013951     -0.011490
      9.75932      5.71110     13.26527         0.007993      0.014849      0.013364
      6.48553      8.39065     11.38065         0.009063      0.015780     -0.002888
     10.93596      2.76324      2.60891         0.004390      0.013297      0.016052
     11.94740     11.27169      5.02076         0.012116     -0.006932     -0.043295
      1.50216      1.26066      4.57471         0.019352      0.016713      0.010677
     10.35018     13.28778     10.27771        -0.003651     -0.019337     -0.018632
      2.25402      3.69232     11.01763         0.008199      0.002771     -0.031366
      1.23326      0.98571     10.83811         0.008358      0.045886      0.005628
      4.71017      4.41532      5.10691         0.018730      0.004709     -0.011629
      8.18144      7.43034      4.85524         0.007264      0.011712      0.000437
      2.02804      8.07661      9.13305        -0.002849     -0.008322     -0.000317
      5.93974     10.57524      9.36250        -0.033890      0.001391      0.005878
      6.20111      1.43311      3.14359         0.002675      0.021791      0.016747
     10.52365      5.64335      8.99279        -0.027062      0.021527     -0.003168
     13.05733      4.89192      5.20013        -0.009981     -0.004314      0.012758
      8.77835     10.86595      6.90773        -0.004743      0.015246     -0.001862
     10.24248      9.67878      2.69101         0.025102     -0.030366      0.009741
      1.34986      9.88379     11.89328         0.014440     -0.030242      0.025010
      1.04206      5.26666      0.45302        -0.010484      0.028813     -0.024803
      5.22859     10.35595      2.38573        -0.012269     -0.015699     -0.002260
      5.38475     11.61351      4.51557         0.004105      0.011999      0.029811
      2.21702      9.19490      6.16670         0.009856      0.016028      0.008524
      2.07304      7.92602      4.03887        -0.008284     -0.013184     -0.029370
      6.49709     11.54916      6.67196         0.010456     -0.035117     -0.014672
      7.51921      0.06892      7.70607         0.015841      0.005227      0.009330
      3.60846      1.70522      8.49252        -0.009303      0.039267      0.025213
      2.58063     13.13047      7.46208        -0.018139     -0.002085      0.000692
      5.36998      6.16869      9.67386         0.012633     -0.002767      0.002346
      8.93749      3.27031     11.84930        -0.008997      0.007397      0.000798
     10.28892      7.69270      0.75767        -0.003375      0.050665     -0.042457
     12.03261      9.42934      0.82435        -0.003830      0.024602     -0.024837
     10.14428     11.45716     11.01367         0.012834     -0.042523      0.032523
      8.40451      9.71316     10.91393         0.006010     -0.027561      0.013563
      1.24687     11.84629      0.07285         0.013462     -0.009203     -0.021976
      1.81028     12.53016      2.39141         0.017673      0.001252      0.009715
     11.07630     13.05953      3.21720        -0.010677      0.009922      0.028154
     10.51543     12.27536      0.94664        -0.007282     -0.000495     -0.010130
      1.47580      1.81694      7.60413         0.011437      0.010508      0.020128
     10.92425     12.20325      7.67658        -0.000315     -0.008709     -0.020421
      9.80815      1.08513     11.93580        -0.016310     -0.014544     -0.026796
      9.16324      1.88997      0.70725        -0.019360     -0.003473      0.002465
     13.28630      2.67818      1.63709         0.017818      0.012098      0.035544
      0.48661      1.82480     12.88119         0.020714     -0.004131     -0.008792
      8.97157      4.06454      1.17307         0.017291     -0.010954      0.005313
      7.05655      5.23989      2.21602         0.013805     -0.012407      0.024686
      8.49832      4.12443      6.11631        -0.023971      0.014220     -0.000993
     10.39756      2.88958      5.06427        -0.014594      0.013913     -0.026673
      7.26615      9.08503      7.19788         0.006987      0.022926      0.012785
      3.14806      6.13559      7.15191        -0.014633     -0.020095     -0.010608
      1.12398     10.11932      9.26237        -0.012788     -0.035907     -0.018043
     13.43108     12.11072      9.90657        -0.022846      0.000779     -0.010157
      3.59193      0.29976     11.53962         0.015069      0.042979      0.019566
      4.76065     11.65395     11.00394         0.008308      0.002601      0.007521
     13.22924      3.33908     11.20849         0.004464      0.030269      0.008088
     11.51049      3.40346      9.41313         0.019713      0.008413     -0.008479
      1.17872      4.99280      6.91132        -0.011839     -0.024901      0.037549
      2.91250      4.38327      8.56860        -0.015927     -0.010626      0.006486
     11.82812      7.27882      3.70026         0.008969     -0.025908     -0.002371
      9.73686      8.40527      8.19598        -0.013383      0.025735      0.005627
      7.80161     10.63797      2.42032        -0.015535     -0.036687     -0.034134
      6.37137     12.53442      1.69653         0.008071     -0.029108     -0.014038
      7.85479      1.41954      5.00156         0.010664      0.042871      0.032817
      9.29481     12.98703      5.69874        -0.001112      0.027082      0.020688
      4.00456      2.69634      3.03128        -0.012587      0.013543      0.013986
      2.83207      3.44675      0.95172         0.000634      0.009507      0.025825
      5.88220      1.51091     12.04578         0.015983     -0.010321     -0.011250
      7.07150      0.86228      0.62090         0.000801     -0.002495     -0.020529
     11.27650      6.60672     10.32527        -0.008159     -0.015316      0.002570
      3.76085      2.84602     12.19196         0.009985     -0.015432      0.013844
 -----------------------------------------------------------------------------------
    total drift:                               -0.037320     -0.061484      0.036365


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.4961101538 eV

  energy  without entropy=    -1428.5459474365  energy(sigma->0) =    -1428.51272258
 
 d Force = 0.6542787E-01[ 0.253E-04, 0.131E+00]  d Energy = 0.6530618E-01 0.122E-03
 d Force = 0.5573563E+01[ 0.525E+01, 0.589E+01]  d Ewald  = 0.5573305E+01 0.257E-03


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




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




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




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



 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2484562E-02  (-0.1292462E+00)
 number of electron     692.0000056 magnetization 
 augmentation part       29.5151576 magnetization 

  free energy =  -0.142849860063E+04  energy without entropy=  -0.142854809879E+04


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




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



 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.2596896E-02  (-0.3479736E-02)
 number of electron     692.0000056 magnetization 
 augmentation part       29.5147456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  0.7949

  free energy =  -0.142850119753E+04  energy without entropy=  -0.142855126939E+04


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




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



 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.3844904E-03  (-0.1332513E-03)
 number of electron     692.0000056 magnetization 
 augmentation part       29.5156092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2380
  0.9315  1.5445

  free energy =  -0.142850081304E+04  energy without entropy=  -0.142855053106E+04


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




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



 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.4813271E-04  (-0.1179398E-03)
 number of electron     692.0000056 magnetization 
 augmentation part       29.5157624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2405
  2.0575  0.8319  0.8319

  free energy =  -0.142850076490E+04  energy without entropy=  -0.142855062911E+04


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




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



 eigenvalue-minimisations  :  1064
 total energy-change (2. order) : 0.6055809E-05  (-0.1972997E-04)
 number of electron     692.0000056 magnetization 
 augmentation part       29.5153492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2152
  2.3572  0.9156  0.9156  0.6721

  free energy =  -0.142850075885E+04  energy without entropy=  -0.142855043631E+04


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




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



 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.9514042E-06  (-0.4068663E-05)
 number of electron     692.0000056 magnetization 
 augmentation part       29.5153492 magnetization 

  free energy =  -0.142850075790E+04  energy without entropy=  -0.142855048777E+04


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7089  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -57.1250       2 -55.2127       3 -55.2341       4 -57.1495       5 -55.0785
       6 -55.2791       7 -55.2948       8 -55.1809       9 -57.2148      10 -57.2395
      11 -55.3271      12 -54.4098      13 -54.2918      14 -55.8404      15 -54.3471
      16 -54.4633      17 -55.6528      18 -54.2338      19 -54.3354      20 -55.3779
      21 -54.3896      22 -54.2257      23 -57.4039      24 -55.5142      25 -55.5100
      26 -57.4436      27 -55.4158      28 -55.5216      29 -55.4873      30 -55.3376
      31 -57.3850      32 -57.4287      33 -55.3075      34 -54.1082      35 -54.0621
      36 -55.4193      37 -53.8699      38 -54.1316      39 -55.5657      40 -54.1339
      41 -54.3002      42 -55.2468      43 -54.2590      44 -54.1207      45 -57.2905
      46 -55.3164      47 -55.3993      48 -57.2882      49 -55.2664      50 -55.4684
      51 -55.2393      52 -55.1855      53 -56.9294      54 -57.4802      55 -55.3606
      56 -54.1945      57 -54.2825      58 -55.6880      59 -54.1654      60 -54.2610
      61 -55.9665      62 -54.3715      63 -54.5454      64 -55.3863      65 -54.6533
      66 -54.4973      67 -57.1991      68 -55.3718      69 -55.3749      70 -57.2643
      71 -55.2164      72 -55.3191      73 -55.3644      74 -55.2957      75 -57.3046
      76 -57.1634      77 -55.2886      78 -54.1516      79 -54.2104      80 -55.7362
      81 -54.1195      82 -54.1703      83 -56.4389      84 -55.0179      85 -55.0160
      86 -56.0315      87 -55.1677      88 -54.6073      89 -57.8564      90 -55.5874
      91 -55.5934      92 -57.7070      93 -55.3998      94 -55.4289      95 -55.4096
      96 -55.3883      97 -57.3382      98 -57.2830      99 -55.4368     100 -54.5324
     101 -54.4207     102 -55.8510     103 -54.3013     104 -54.5101     105 -55.4501
     106 -53.7772     107 -53.8390     108 -53.6427     109 -53.9684     110 -54.0356
     111 -70.2622     112 -70.6066     113 -70.9010     114 -70.8599     115 -70.6829
     116 -70.5574     117 -70.5754     118 -70.6795     119 -71.1658     120 -70.7793
     121 -77.2418     122 -75.8183     123 -75.7859     124 -75.9106     125 -75.9776
     126 -76.8479     127 -76.0760     128 -76.1637     129 -76.1277     130 -76.1310
     131 -77.2964     132 -76.0723     133 -75.9207     134 -75.5126     135 -75.7433
     136 -77.1798     137 -75.8390     138 -76.0015     139 -75.9937     140 -75.8837
     141 -77.1158     142 -76.6739     143 -76.4367     144 -76.0573     145 -75.9716
     146 -37.9401     147 -38.0884     148 -37.6021     149 -37.6123     150 -37.7340
     151 -37.7399     152 -37.4650     153 -37.4907     154 -37.7303     155 -37.6318
     156 -38.4014     157 -38.2067     158 -37.2717     159 -37.3979     160 -36.9452
     161 -37.2660     162 -37.3262     163 -37.4127     164 -37.5706     165 -37.4314
     166 -38.2770     167 -38.1093     168 -37.2336     169 -37.7100     170 -37.3984
     171 -37.4253     172 -37.6078     173 -37.7138     174 -38.0181     175 -37.8542
     176 -38.1683     177 -38.2558     178 -37.2528     179 -37.6618     180 -37.3516
     181 -37.1877     182 -37.8420     183 -38.0950     184 -38.1776     185 -37.7277
     186 -38.3045     187 -38.3385     188 -37.6829     189 -37.7283     190 -37.5782
     191 -37.8018     192 -36.8650     193 -37.0265     194 -37.3214     195 -37.5615
     196 -39.8410     197 -36.8054
 
 
 
 E-fermi :  -0.3782     XC(G=0):  -7.3698     alpha+bet : -6.2189


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9679      2.00000
      2     -22.6644      2.00000
      3     -22.6615      2.00000
      4     -22.6300      2.00000
      5     -22.6018      2.00000
      6     -22.5493      2.00000
      7     -22.5306      2.00000
      8     -22.5204      2.00000
      9     -22.4586      2.00000
     10     -22.4260      2.00000
     11     -22.3820      2.00000
     12     -22.3689      2.00000
     13     -22.3433      2.00000
     14     -22.2766      2.00000
     15     -22.1948      2.00000
     16     -22.0652      2.00000
     17     -22.0537      2.00000
     18     -21.9714      2.00000
     19     -21.8996      2.00000
     20     -21.8775      2.00000
     21     -21.8525      2.00000
     22     -21.8481      2.00000
     23     -21.7750      2.00000
     24     -21.6976      2.00000
     25     -21.4781      2.00000
     26     -20.2428      2.00000
     27     -19.9518      2.00000
     28     -19.8788      2.00000
     29     -19.8505      2.00000
     30     -19.7664      2.00000
     31     -19.7296      2.00000
     32     -19.7261      2.00000
     33     -19.6902      2.00000
     34     -19.6491      2.00000
     35     -19.3716      2.00000
     36     -18.1341      2.00000
     37     -18.0979      2.00000
     38     -17.9636      2.00000
     39     -17.9265      2.00000
     40     -17.7382      2.00000
     41     -17.2563      2.00000
     42     -17.1186      2.00000
     43     -17.1018      2.00000
     44     -16.9550      2.00000
     45     -16.8883      2.00000
     46     -16.8330      2.00000
     47     -16.7481      2.00000
     48     -16.6736      2.00000
     49     -16.5776      2.00000
     50     -16.3821      2.00000
     51     -15.9985      2.00000
     52     -15.9422      2.00000
     53     -15.8475      2.00000
     54     -15.7382      2.00000
     55     -15.6080      2.00000
     56     -15.3465      2.00000
     57     -15.2477      2.00000
     58     -15.2430      2.00000
     59     -15.0652      2.00000
     60     -14.9916      2.00000
     61     -14.9728      2.00000
     62     -14.7644      2.00000
     63     -14.7274      2.00000
     64     -14.7070      2.00000
     65     -14.4093      2.00000
     66     -14.3115      2.00000
     67     -14.2781      2.00000
     68     -14.2024      2.00000
     69     -14.1793      2.00000
     70     -14.1572      2.00000
     71     -14.0665      2.00000
     72     -14.0175      2.00000
     73     -13.9749      2.00000
     74     -13.9503      2.00000
     75     -13.9103      2.00000
     76     -13.8519      2.00000
     77     -13.6913      2.00000
     78     -13.6227      2.00000
     79     -13.4722      2.00000
     80     -13.3639      2.00000
     81     -13.0253      2.00000
     82     -12.9039      2.00000
     83     -12.8567      2.00000
     84     -12.7808      2.00000
     85     -12.6432      2.00000
     86     -12.5545      2.00000
     87     -12.5420      2.00000
     88     -12.4844      2.00000
     89     -12.4281      2.00000
     90     -12.2690      2.00000
     91     -12.1479      2.00000
     92     -11.9771      2.00000
     93     -11.9617      2.00000
     94     -11.7348      2.00000
     95     -11.6939      2.00000
     96     -11.6042      2.00000
     97     -11.4385      2.00000
     98     -11.4300      2.00000
     99     -11.2995      2.00000
    100     -11.1989      2.00000
    101     -11.1569      2.00000
    102     -11.0522      2.00000
    103     -11.0224      2.00000
    104     -10.9769      2.00000
    105     -10.9583      2.00000
    106     -10.8815      2.00000
    107     -10.8183      2.00000
    108     -10.6682      2.00000
    109     -10.6345      2.00000
    110     -10.5500      2.00000
    111     -10.5236      2.00000
    112     -10.5134      2.00000
    113     -10.4030      2.00000
    114     -10.3611      2.00000
    115     -10.3171      2.00000
    116     -10.2495      2.00000
    117     -10.2441      2.00000
    118     -10.1840      2.00000
    119     -10.1649      2.00000
    120     -10.0863      2.00000
    121     -10.0314      2.00000
    122      -9.9883      2.00000
    123      -9.9011      2.00000
    124      -9.7806      2.00000
    125      -9.6931      2.00000
    126      -9.5493      2.00000
    127      -9.4481      2.00000
    128      -9.3984      2.00000
    129      -9.3052      2.00000
    130      -9.1998      2.00000
    131      -9.1557      2.00000
    132      -9.0957      2.00000
    133      -9.0754      2.00000
    134      -9.0227      2.00000
    135      -8.9322      2.00000
    136      -8.8383      2.00000
    137      -8.7989      2.00000
    138      -8.7806      2.00000
    139      -8.7688      2.00000
    140      -8.6857      2.00000
    141      -8.6761      2.00000
    142      -8.4505      2.00000
    143      -8.3820      2.00000
    144      -8.3299      2.00000
    145      -8.2648      2.00000
    146      -8.1194      2.00000
    147      -8.0835      2.00000
    148      -8.0660      2.00000
    149      -7.9925      2.00000
    150      -7.8887      2.00000
    151      -7.8443      2.00000
    152      -7.8282      2.00000
    153      -7.7787      2.00000
    154      -7.7711      2.00000
    155      -7.6956      2.00000
    156      -7.6536      2.00000
    157      -7.6103      2.00000
    158      -7.5540      2.00000
    159      -7.5096      2.00000
    160      -7.4068      2.00000
    161      -7.3690      2.00000
    162      -7.3267      2.00000
    163      -7.2761      2.00000
    164      -7.1937      2.00000
    165      -7.1739      2.00000
    166      -7.1366      2.00000
    167      -7.1236      2.00000
    168      -7.1043      2.00000
    169      -7.0944      2.00000
    170      -7.0720      2.00000
    171      -7.0331      2.00000
    172      -7.0148      2.00000
    173      -6.9965      2.00000
    174      -6.9881      2.00000
    175      -6.9464      2.00000
    176      -6.9151      2.00000
    177      -6.8916      2.00000
    178      -6.8679      2.00000
    179      -6.8363      2.00000
    180      -6.8046      2.00000
    181      -6.7901      2.00000
    182      -6.7738      2.00000
    183      -6.7285      2.00000
    184      -6.7187      2.00000
    185      -6.6650      2.00000
    186      -6.6613      2.00000
    187      -6.6386      2.00000
    188      -6.6148      2.00000
    189      -6.5671      2.00000
    190      -6.5476      2.00000
    191      -6.4980      2.00000
    192      -6.4548      2.00000
    193      -6.4360      2.00000
    194      -6.4165      2.00000
    195      -6.3761      2.00000
    196      -6.3551      2.00000
    197      -6.3538      2.00000
    198      -6.3349      2.00000
    199      -6.3139      2.00000
    200      -6.2711      2.00000
    201      -6.2476      2.00000
    202      -6.2059      2.00000
    203      -6.1741      2.00000
    204      -6.1606      2.00000
    205      -6.1242      2.00000
    206      -6.1033      2.00000
    207      -6.0850      2.00000
    208      -6.0715      2.00000
    209      -6.0298      2.00000
    210      -6.0110      2.00000
    211      -5.9832      2.00000
    212      -5.9720      2.00000
    213      -5.9273      2.00000
    214      -5.9230      2.00000
    215      -5.8944      2.00000
    216      -5.8830      2.00000
    217      -5.8667      2.00000
    218      -5.8439      2.00000
    219      -5.8307      2.00000
    220      -5.8047      2.00000
    221      -5.7733      2.00000
    222      -5.7452      2.00000
    223      -5.7344      2.00000
    224      -5.6874      2.00000
    225      -5.6678      2.00000
    226      -5.6598      2.00000
    227      -5.6132      2.00000
    228      -5.5917      2.00000
    229      -5.5508      2.00000
    230      -5.5259      2.00000
    231      -5.5089      2.00000
    232      -5.4978      2.00000
    233      -5.4916      2.00000
    234      -5.4379      2.00000
    235      -5.4290      2.00000
    236      -5.3727      2.00000
    237      -5.3525      2.00000
    238      -5.3321      2.00000
    239      -5.3049      2.00000
    240      -5.2802      2.00000
    241      -5.2585      2.00000
    242      -5.2325      2.00000
    243      -5.2156      2.00000
    244      -5.1868      2.00000
    245      -5.1655      2.00000
    246      -5.1568      2.00000
    247      -5.0964      2.00000
    248      -5.0755      2.00000
    249      -5.0696      2.00000
    250      -5.0475      2.00000
    251      -5.0341      2.00000
    252      -4.9855      2.00000
    253      -4.9501      2.00000
    254      -4.9417      2.00000
    255      -4.9151      2.00000
    256      -4.8922      2.00000
    257      -4.8288      2.00000
    258      -4.8182      2.00000
    259      -4.7997      2.00000
    260      -4.7621      2.00000
    261      -4.7459      2.00000
    262      -4.7099      2.00000
    263      -4.6710      2.00000
    264      -4.6209      2.00000
    265      -4.6045      2.00000
    266      -4.5386      2.00000
    267      -4.4680      2.00000
    268      -4.3790      2.00000
    269      -4.3181      2.00000
    270      -4.2943      2.00000
    271      -4.2721      2.00000
    272      -4.1277      2.00000
    273      -4.1224      2.00000
    274      -4.0900      2.00000
    275      -4.0611      2.00000
    276      -3.9719      2.00000
    277      -3.9680      2.00000
    278      -3.8497      2.00000
    279      -3.7952      2.00000
    280      -3.6901      2.00000
    281      -3.5928      2.00000
    282      -3.5500      2.00000
    283      -3.4352      2.00000
    284      -3.4265      2.00000
    285      -3.4041      2.00000
    286      -3.3816      2.00000
    287      -3.2415      2.00000
    288      -3.1138      2.00000
    289      -3.0389      2.00000
    290      -2.9648      2.00000
    291      -2.9103      2.00000
    292      -2.8848      2.00000
    293      -2.8550      2.00000
    294      -2.8483      2.00000
    295      -2.8273      2.00000
    296      -2.7928      2.00000
    297      -2.7620      2.00000
    298      -2.7329      2.00000
    299      -2.7174      2.00000
    300      -2.6591      2.00000
    301      -2.6141      2.00000
    302      -2.6052      2.00000
    303      -2.5779      2.00000
    304      -2.5358      2.00000
    305      -2.4912      2.00000
    306      -2.4710      2.00000
    307      -2.4522      2.00000
    308      -2.3666      2.00000
    309      -2.3515      2.00000
    310      -2.3472      2.00000
    311      -2.3315      2.00000
    312      -2.2983      2.00000
    313      -2.2789      2.00000
    314      -2.2655      2.00000
    315      -2.2086      2.00000
    316      -2.1930      2.00000
    317      -2.1645      2.00000
    318      -2.0553      2.00000
    319      -1.9676      2.00000
    320      -1.9160      2.00000
    321      -1.8793      2.00000
    322      -1.8387      2.00000
    323      -1.8281      2.00000
    324      -1.7953      2.00000
    325      -1.7857      2.00000
    326      -1.7691      2.00000
    327      -1.7513      2.00000
    328      -1.7220      2.00000
    329      -1.6698      2.00000
    330      -1.6262      2.00000
    331      -1.6191      2.00000
    332      -1.5439      2.00000
    333      -1.5299      2.00000
    334      -1.4836      2.00000
    335      -1.4753      2.00000
    336      -1.4489      2.00000
    337      -1.4315      2.00000
    338      -1.3890      2.00000
    339      -1.3636      2.00000
    340      -1.2961      2.00000
    341      -1.1874      2.00000
    342      -0.8661      2.00302
    343      -0.6965      2.04691
    344      -0.6248      2.07089
    345      -0.5372      1.97752
    346      -0.5131      1.90166
    347       0.5149     -0.00000
    348       0.6047     -0.00000
    349       0.8058     -0.00000
    350       0.8643     -0.00000
    351       1.0416     -0.00000
    352       1.1731     -0.00000
    353       1.6276     -0.00000
    354       1.6443     -0.00000
    355       1.7995     -0.00000
    356       1.8230     -0.00000
    357       1.8733     -0.00000
    358       1.9280     -0.00000
    359       1.9493     -0.00000
    360       2.1355     -0.00000
    361       2.1944     -0.00000
    362       2.7022     -0.00000
    363       2.9412     -0.00000
    364       3.0440     -0.00000
    365       3.0551     -0.00000
    366       3.1008     -0.00000
    367       3.1922     -0.00000
    368       3.2188     -0.00000
    369       3.2471     -0.00000
    370       3.3312     -0.00000
    371       3.3399     -0.00000
    372       3.3838     -0.00000
    373       3.4088     -0.00000
    374       3.5058     -0.00000
    375       3.5744     -0.00000
    376       3.5773     -0.00000
    377       3.6165     -0.00000
    378       3.6393     -0.00000
    379       3.7181     -0.00000
    380       3.8013     -0.00000
    381       3.8437     -0.00000
    382       4.0113     -0.00000
    383       4.0972     -0.00000
    384       4.2001     -0.00000
    385       4.4259     -0.00000
    386       4.5868     -0.00000
    387       4.6258     -0.00000
    388       4.6590     -0.00000
    389       4.6826     -0.00000
    390       4.6970     -0.00000
    391       4.7529     -0.00000
    392       4.7886     -0.00000
    393       4.8301     -0.00000
    394       4.8493     -0.00000
    395       4.9011     -0.00000
    396       4.9630      0.00000
    397       4.9852      0.00000
    398       5.0128      0.00000
    399       5.0375      0.00000
    400       5.0600      0.00000
    401       5.0752      0.00000
    402       5.1192      0.00000
    403       5.1283      0.00000
    404       5.1620      0.00000
    405       5.2507      0.00000
    406       5.2753      0.00000
    407       5.4041      0.00000
    408       5.4470      0.00000
    409       5.5003      0.00000
    410       5.5651      0.00000
    411       5.6353      0.00000
    412       5.7014      0.00000
    413       5.7371      0.00000
    414       5.8334      0.00000
    415       5.9103      0.00000
    416       5.9784      0.00000
    417       6.0191      0.00000
    418       6.1149      0.00000
    419       6.1787      0.00000
    420       6.2082      0.00000
    421       6.2493      0.00000
    422       6.3111      0.00000
    423       6.3584      0.00000
    424       6.3933      0.00000
    425       6.4000      0.00000
    426       6.4656      0.00000
    427       6.5447      0.00000
    428       6.6020      0.00000
    429       6.6283      0.00000
    430       6.7061      0.00000
    431       6.7383      0.00000
    432       6.7528      0.00000
    433       6.7676      0.00000
    434       6.8166      0.00000
    435       6.8274      0.00000
    436       6.8858      0.00000
    437       6.9164      0.00000
    438       6.9475      0.00000
    439       6.9672      0.00000
    440       7.0317      0.00000
    441       7.0386      0.00000
    442       7.0654      0.00000
    443       7.1122      0.00000
    444       7.1686      0.00000
    445       7.1785      0.00000
    446       7.2128      0.00000
    447       7.2598      0.00000
    448       7.3168      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
 10.143  13.487  -0.001  -0.002  -0.003   0.004   0.007   0.011
 13.487  17.932  -0.001  -0.003  -0.005   0.005   0.009   0.015
 -0.001  -0.001  -4.303   0.005  -0.003   8.420  -0.008   0.004
 -0.002  -0.003   0.005  -4.290   0.002  -0.008   8.399  -0.004
 -0.003  -0.005  -0.003   0.002  -4.288   0.004  -0.004   8.395
  0.004   0.005   8.420  -0.008   0.004 -18.609   0.013  -0.004
  0.007   0.009  -0.008   8.399  -0.004   0.013 -18.577   0.011
  0.011   0.015   0.004  -0.004   8.395  -0.004   0.011 -18.568
 total augmentation occupancy for first ion, spin component:           1
  9.132  -4.361  -0.443  -0.028  -0.311  -0.104  -0.003  -0.069
 -4.361   2.234   0.280   0.050   0.239   0.066   0.002   0.045
 -0.443   0.280   1.884  -0.202   0.247   0.204  -0.039   0.035
 -0.028   0.050  -0.202   1.400   0.208  -0.040   0.119   0.027
 -0.311   0.239   0.247   0.208   1.532   0.035   0.027   0.131
 -0.104   0.066   0.204  -0.040   0.035   0.026  -0.007   0.006
 -0.003   0.002  -0.039   0.119   0.027  -0.007   0.011   0.003
 -0.069   0.045   0.035   0.027   0.131   0.006   0.003   0.013


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   900.29908   900.29908   900.29908
  Ewald   -3799.23909    78.91376 -2992.39140  -181.24885  2242.33967  1108.99612
  Hartree  6005.71982  9651.31494  6509.43123  -310.92186  1150.97094   203.71631
  E(xc)   -2772.85743 -2774.76920 -2772.54764     1.01537     5.67773     4.85573
  Local  -10840.75901-18457.07190-12209.99838   519.60462 -3324.50289 -1233.99000
  n-local -1260.28637 -1259.23338 -1258.37438    -8.30429    -0.51527    -5.09227
  augment   137.03258   139.30278   140.76901    -0.36701     2.34779     0.27285
  Kinetic 11611.18098 11706.93558 11665.95746   -17.03994   -74.22858   -74.76199
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -18.9094368    -14.3083291    -16.8550057      2.7380318      2.0893924      3.9967626
  in kB      -12.3941745     -9.3783823    -11.0475993      1.7946406      1.3694905      2.6196747
  external PRESSURE =     -10.9400521 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2444.40
      direct lattice vectors                 reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210 -0.033676850     0.000000000  0.074235440  0.000185589
     0.000000000 -0.033676850 13.470739210     0.000000000  0.000185589  0.074235440

  length of vectors
    13.470739210 13.470781306 13.470781306     0.074234976  0.074235672  0.074235672


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.478E+02 -.127E+02 -.763E+02   0.514E+02 0.137E+02 0.786E+02   -.357E+01 -.116E+01 -.225E+01   0.121E-02 0.415E-02 0.223E-03
   -.559E+02 0.697E+02 -.960E+02   0.564E+02 -.704E+02 0.966E+02   -.538E+00 0.638E+00 -.592E+00   0.893E-03 0.303E-02 0.537E-03
   -.525E+02 -.257E+02 -.184E+02   0.531E+02 0.268E+02 0.182E+02   -.628E+00 -.106E+01 0.214E+00   0.707E-04 -.348E-02 0.366E-02
   -.296E+02 -.416E+01 -.268E+01   0.332E+02 0.512E+01 0.522E+01   -.357E+01 -.841E+00 -.264E+01   0.126E-02 -.311E-02 0.561E-02
   -.551E+02 -.769E+02 -.453E+01   0.553E+02 0.803E+02 0.286E+01   -.194E+00 -.342E+01 0.166E+01   0.627E-04 -.477E-02 0.350E-02
   -.591E+02 -.834E+01 0.235E+01   0.586E+02 0.884E+01 -.349E+01   0.550E+00 -.465E+00 0.114E+01   -.112E-02 -.375E-02 0.739E-03
   -.394E+02 0.109E+03 -.434E+02   0.389E+02 -.110E+03 0.432E+02   0.452E+00 0.108E+01 0.261E+00   -.442E-03 0.317E-02 -.179E-02
   -.351E+02 0.149E+03 -.125E+03   0.349E+02 -.152E+03 0.126E+03   0.280E+00 0.296E+01 -.117E+01   -.726E-03 0.454E-02 -.217E-02
   -.971E+01 0.708E+02 0.263E+02   0.720E+01 -.718E+02 -.297E+02   0.253E+01 0.810E+00 0.346E+01   -.142E-02 0.399E-02 -.372E-02
   -.444E+02 0.217E+02 0.221E+02   0.415E+02 -.236E+02 -.250E+02   0.290E+01 0.194E+01 0.286E+01   -.322E-03 -.398E-02 0.148E-02
   -.334E+02 0.230E+02 0.712E+01   0.347E+02 -.205E+02 -.152E+01   -.132E+01 -.250E+01 -.557E+01   -.108E-02 -.633E-03 -.216E-02
   -.974E+02 -.440E+02 0.116E+03   0.990E+02 0.447E+02 -.117E+03   -.154E+01 -.693E+00 0.131E+01   -.221E-03 -.116E-02 -.188E-02
   -.609E+02 -.904E+02 0.922E+02   0.629E+02 0.918E+02 -.928E+02   -.195E+01 -.149E+01 0.580E+00   -.154E-04 0.425E-03 0.147E-02
   0.360E+02 -.251E+01 0.101E+03   -.362E+02 -.708E+00 -.108E+03   0.104E+00 0.322E+01 0.676E+01   0.946E-03 0.453E-03 -.775E-03
   0.147E+03 0.619E+02 -.582E+01   -.149E+03 -.625E+02 0.685E+01   0.135E+01 0.620E+00 -.108E+01   -.281E-03 0.495E-03 -.319E-03
   0.129E+03 0.100E+03 0.416E+01   -.130E+03 -.101E+03 -.413E+01   0.146E+01 0.913E+00 0.320E-02   -.714E-03 -.398E-03 -.246E-02
   -.136E+02 -.722E+02 0.701E+02   0.172E+02 0.788E+02 -.684E+02   -.362E+01 -.654E+01 -.167E+01   0.345E-03 -.232E-02 -.802E-03
   -.103E+03 0.106E+02 0.626E+02   0.105E+03 -.122E+02 -.629E+02   -.194E+01 0.163E+01 0.283E+00   0.684E-03 -.243E-02 -.546E-03
   -.140E+03 -.166E+02 0.240E+02   0.142E+03 0.162E+02 -.244E+02   -.227E+01 0.405E+00 0.328E+00   0.164E-02 -.170E-03 0.178E-03
   -.251E+02 -.187E+01 0.376E+02   0.225E+02 -.354E+01 -.408E+02   0.254E+01 0.537E+01 0.314E+01   0.341E-03 0.201E-02 0.460E-03
   0.631E+02 -.838E+02 0.129E+02   -.645E+02 0.847E+02 -.121E+02   0.142E+01 -.836E+00 -.728E+00   0.255E-03 0.189E-02 0.126E-03
   0.925E+02 -.596E+02 0.640E+02   -.945E+02 0.597E+02 -.641E+02   0.200E+01 -.416E-01 0.772E-01   -.737E-03 -.106E-03 -.902E-03
   -.346E+02 -.160E+02 -.261E+02   0.356E+02 0.194E+02 0.285E+02   -.924E+00 -.354E+01 -.234E+01   -.187E-02 0.144E-02 -.102E-02
   -.427E+02 0.284E+02 -.471E+02   0.436E+02 -.284E+02 0.480E+02   -.952E+00 -.456E-01 -.924E+00   -.156E-02 0.871E-03 -.672E-03
   0.346E+02 -.472E+02 -.111E+02   -.351E+02 0.483E+02 0.115E+02   0.465E+00 -.111E+01 -.349E+00   0.520E-03 -.645E-03 0.476E-03
   -.285E+02 -.318E+02 -.212E+02   0.300E+02 0.348E+02 0.241E+02   -.155E+01 -.298E+01 -.297E+01   0.600E-03 -.137E-02 0.674E-04
   0.107E+03 -.653E+02 -.196E+01   -.109E+03 0.671E+02 0.679E+00   0.235E+01 -.181E+01 0.131E+01   0.314E-03 -.775E-03 0.844E-03
   0.987E+02 -.190E+02 -.289E+02   -.996E+02 0.190E+02 0.282E+02   0.898E+00 0.316E-01 0.775E+00   0.492E-03 -.257E-03 0.127E-02
   0.295E+02 0.530E+02 -.663E+02   -.291E+02 -.543E+02 0.662E+02   -.381E+00 0.126E+01 0.138E+00   -.141E-02 0.147E-02 0.766E-04
   -.475E+02 0.836E+02 -.784E+02   0.500E+02 -.857E+02 0.801E+02   -.250E+01 0.217E+01 -.170E+01   -.135E-02 0.763E-03 -.187E-03
   0.827E+02 0.258E+02 -.425E+02   -.847E+02 -.288E+02 0.400E+02   0.206E+01 0.299E+01 0.249E+01   -.349E-03 0.275E-02 0.674E-04
   0.655E+02 0.173E+02 -.501E+02   -.669E+02 -.209E+02 0.483E+02   0.127E+01 0.375E+01 0.173E+01   0.180E-02 0.110E-02 0.167E-02
   0.787E+02 -.562E+02 -.587E+02   -.745E+02 0.617E+02 0.595E+02   -.420E+01 -.550E+01 -.850E+00   0.307E-02 0.462E-02 0.103E-03
   0.263E+02 0.600E+02 -.142E+03   -.259E+02 -.613E+02 0.145E+03   -.413E+00 0.137E+01 -.256E+01   0.196E-03 0.434E-02 -.331E-02
   -.404E+02 0.540E+02 -.126E+03   0.415E+02 -.545E+02 0.127E+03   -.106E+01 0.445E+00 -.147E+01   -.269E-02 0.355E-03 -.387E-02
   0.709E+02 0.120E+02 -.311E+01   -.762E+02 -.167E+02 0.284E+01   0.540E+01 0.471E+01 0.220E+00   -.247E-02 -.532E-02 0.468E-03
   0.117E+03 -.873E+02 0.777E+02   -.117E+03 0.899E+02 -.799E+02   0.614E+00 -.263E+01 0.217E+01   0.469E-03 -.482E-02 0.393E-02
   0.135E+03 -.806E+02 0.654E+02   -.136E+03 0.816E+02 -.675E+02   0.108E+01 -.949E+00 0.205E+01   0.324E-02 -.183E-02 0.439E-02
   -.424E+02 -.102E+02 -.545E+02   0.441E+02 0.124E+02 0.608E+02   -.170E+01 -.223E+01 -.640E+01   -.887E-03 -.294E-02 -.188E-02
   -.163E+03 0.203E+01 0.321E+01   0.165E+03 -.266E+01 -.435E+01   -.204E+01 0.644E+00 0.116E+01   0.919E-03 -.232E-02 -.145E-02
   -.189E+03 -.183E+02 -.239E+02   0.191E+03 0.179E+02 0.240E+02   -.220E+01 0.368E+00 -.147E+00   0.181E-02 -.132E-02 0.175E-02
   -.763E+02 -.295E+02 0.209E+02   0.757E+02 0.286E+02 -.274E+02   0.700E+00 0.952E+00 0.650E+01   -.738E-03 -.116E-02 0.322E-02
   0.809E+02 -.506E+02 -.396E+02   -.823E+02 0.511E+02 0.403E+02   0.140E+01 -.504E+00 -.679E+00   -.636E-03 -.153E-04 0.274E-02
   0.130E+03 -.106E+02 -.148E+02   -.132E+03 0.109E+02 0.145E+02   0.215E+01 -.231E+00 0.301E+00   -.252E-02 -.161E-02 -.112E-02
   -.296E+02 -.771E+01 -.344E+02   0.293E+02 0.969E+01 0.383E+02   0.265E+00 -.199E+01 -.388E+01   0.762E-03 0.449E-03 -.365E-02
   0.480E+02 0.298E+02 0.821E+01   -.488E+02 -.301E+02 -.725E+01   0.821E+00 0.277E+00 -.101E+01   -.710E-03 0.763E-03 -.138E-02
   -.515E+02 -.610E+02 0.583E+02   0.521E+02 0.620E+02 -.578E+02   -.631E+00 -.997E+00 -.461E+00   0.225E-03 0.490E-03 -.150E-02
   -.411E+02 -.483E+02 0.126E+02   0.405E+02 0.491E+02 -.851E+01   0.738E+00 -.695E+00 -.409E+01   -.104E-02 -.629E-03 0.164E-02
   -.102E+03 -.787E+02 0.985E+02   0.104E+03 0.805E+02 -.986E+02   -.242E+01 -.188E+01 0.942E-01   0.122E-02 0.987E-03 0.946E-03
   -.193E+02 -.169E+02 0.918E+02   0.200E+02 0.168E+02 -.924E+02   -.785E+00 0.782E-01 0.615E+00   0.184E-02 0.123E-02 0.111E-03
   0.113E+03 0.450E+02 0.793E+02   -.114E+03 -.457E+02 -.797E+02   0.915E+00 0.688E+00 0.304E+00   0.223E-03 0.436E-03 -.182E-03
   0.138E+03 0.838E+02 0.264E+02   -.140E+03 -.860E+02 -.262E+02   0.259E+01 0.230E+01 -.228E+00   -.117E-02 -.382E-03 -.176E-02
   0.745E+02 0.297E+02 0.623E+02   -.734E+02 -.308E+02 -.659E+02   -.119E+01 0.116E+01 0.360E+01   -.311E-03 -.567E-03 -.793E-03
   -.178E+02 -.450E+02 0.118E+02   0.168E+02 0.484E+02 -.164E+02   0.101E+01 -.336E+01 0.452E+01   -.755E-04 0.544E-03 -.106E-02
   0.377E+02 -.161E+02 -.704E+02   -.394E+02 0.178E+02 0.761E+02   0.169E+01 -.171E+01 -.574E+01   0.805E-03 -.386E-03 -.123E-02
   0.161E+03 0.211E+02 0.439E+01   -.163E+03 -.218E+02 -.591E+01   0.244E+01 0.736E+00 0.153E+01   -.133E-02 -.111E-02 -.119E-02
   0.157E+03 0.156E+02 -.279E+02   -.158E+03 -.162E+02 0.277E+02   0.157E+01 0.605E+00 0.232E+00   -.191E-02 0.349E-04 0.109E-02
   -.161E+02 -.381E+02 -.249E+02   0.178E+02 0.363E+02 0.176E+02   -.175E+01 0.177E+01 0.729E+01   0.317E-03 0.149E-02 0.265E-02
   -.152E+03 -.868E+02 -.125E+03   0.153E+03 0.875E+02 0.126E+03   -.170E+01 -.719E+00 -.886E+00   0.710E-03 0.142E-02 0.289E-02
   -.144E+03 -.397E+02 -.100E+03   0.147E+03 0.394E+02 0.100E+03   -.230E+01 0.286E+00 -.315E+00   0.154E-02 -.209E-03 -.777E-03
   0.331E+01 -.258E+02 -.152E+02   -.933E+01 0.293E+02 0.177E+02   0.603E+01 -.345E+01 -.241E+01   -.686E-03 0.203E-02 0.469E-03
   0.361E+02 -.378E+02 0.105E+03   -.366E+02 0.384E+02 -.108E+03   0.449E+00 -.549E+00 0.262E+01   0.143E-02 0.530E-03 0.247E-02
   0.967E+02 -.622E+02 0.129E+03   -.976E+02 0.631E+02 -.130E+03   0.922E+00 -.956E+00 0.110E+01   0.166E-02 -.516E-03 0.226E-02
   0.306E+02 0.416E+02 0.478E+02   -.270E+02 -.455E+02 -.508E+02   -.366E+01 0.390E+01 0.305E+01   0.150E-02 -.200E-02 -.444E-03
   -.164E+02 0.505E+02 -.115E+03   0.164E+02 -.503E+02 0.116E+03   0.540E-01 -.230E+00 -.919E+00   -.123E-02 0.285E-03 -.314E-02
   -.755E+02 0.546E+02 -.951E+02   0.764E+02 -.554E+02 0.963E+02   -.982E+00 0.806E+00 -.115E+01   -.960E-03 0.132E-02 -.190E-02
   0.560E+02 -.129E+01 0.405E+02   -.576E+02 0.405E+01 -.376E+02   0.167E+01 -.271E+01 -.281E+01   -.439E-03 -.213E-02 -.100E-02
   0.827E+02 0.509E+02 0.430E+02   -.838E+02 -.515E+02 -.426E+02   0.109E+01 0.543E+00 -.410E+00   -.150E-02 -.123E-02 -.109E-02
   -.296E+02 -.227E+02 0.200E+02   0.298E+02 0.237E+02 -.193E+02   -.166E+00 -.967E+00 -.674E+00   -.192E-03 0.761E-03 -.123E-02
   0.393E+02 -.105E+02 0.209E+02   -.417E+02 0.122E+02 -.178E+02   0.242E+01 -.177E+01 -.307E+01   0.121E-03 0.383E-03 -.116E-02
   -.117E+03 -.446E+02 -.460E+01   0.119E+03 0.467E+02 0.452E+01   -.267E+01 -.215E+01 0.508E-01   0.108E-02 0.281E-02 0.658E-03
   -.793E+02 0.194E+02 -.186E+02   0.804E+02 -.191E+02 0.183E+02   -.107E+01 -.233E+00 0.369E+00   0.203E-02 0.123E-02 -.645E-04
   0.576E+02 0.924E+02 0.516E+00   -.582E+02 -.932E+02 -.125E+01   0.579E+00 0.765E+00 0.728E+00   -.316E-03 0.116E-03 0.365E-04
   0.139E+03 0.971E+02 0.388E+02   -.142E+03 -.989E+02 -.390E+02   0.240E+01 0.181E+01 0.210E+00   -.936E-03 -.188E-02 -.168E-02
   -.710E+01 0.753E+02 0.306E+01   0.956E+01 -.775E+02 -.575E+01   -.244E+01 0.226E+01 0.268E+01   -.182E-02 -.440E-03 0.149E-02
   -.521E+02 0.443E+02 -.431E+02   0.532E+02 -.473E+02 0.401E+02   -.118E+01 0.289E+01 0.294E+01   0.261E-02 0.218E-02 0.976E-03
   -.177E+02 -.478E-02 -.751E+02   0.147E+02 0.537E+01 0.773E+02   0.299E+01 -.532E+01 -.208E+01   0.111E-02 -.362E-02 -.902E-03
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   -.902E-01 -.461E+02 -.370E+02   -.150E-01 0.512E+02 0.400E+02   0.113E+00 -.506E+01 -.294E+01   0.130E-03 0.808E-03 0.813E-03
   -.276E+02 -.338E+02 -.466E+02   0.310E+02 0.343E+02 0.514E+02   -.334E+01 -.477E+00 -.477E+01   0.459E-03 0.136E-03 0.958E-03
   0.381E+02 -.157E+02 -.445E+02   -.402E+02 0.171E+02 0.499E+02   0.209E+01 -.135E+01 -.534E+01   -.369E-03 0.309E-03 0.311E-03
   0.440E+02 -.293E+02 -.179E+02   -.489E+02 0.323E+02 0.184E+02   0.484E+01 -.308E+01 -.415E+00   -.416E-03 0.447E-03 0.146E-03
   -.145E+02 0.258E+02 0.248E+02   0.167E+02 -.273E+02 -.299E+02   -.222E+01 0.150E+01 0.508E+01   0.165E-03 0.435E-04 -.357E-03
   -.398E+02 0.358E+02 0.207E+02   0.448E+02 -.388E+02 -.211E+02   -.495E+01 0.292E+01 0.454E+00   0.265E-03 -.164E-03 -.588E-03
   0.563E+02 0.230E+01 0.316E+02   -.619E+02 -.414E+01 -.359E+02   0.560E+01 0.182E+01 0.432E+01   0.135E-03 0.793E-05 0.692E-03
   0.937E+01 -.184E+02 0.176E+02   -.123E+02 0.202E+02 -.224E+02   0.289E+01 -.184E+01 0.484E+01   0.461E-04 0.282E-03 -.434E-03
 -----------------------------------------------------------------------------------------------
   0.877E+01 0.420E+01 0.604E+02   0.648E-12 -.284E-12 -.703E-12   -.881E+01 -.427E+01 -.604E+02   -.836E-03 -.683E-03 -.944E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     12.60018      5.96432     11.85042        -0.022270     -0.096095      0.038217
      0.29630      6.65874     12.44742        -0.015028     -0.016877     -0.006933
      0.38504      7.93241     11.86847         0.015741      0.017289      0.006513
     12.77550      8.04938     10.83914        -0.031076      0.117383     -0.097344
      1.30936      8.87474     12.30432        -0.017544     -0.028308     -0.013799
      2.11961      8.45416     13.35207         0.026925      0.031544     -0.001805
      2.04481      7.20471      0.44138        -0.018711     -0.023260     -0.027262
      1.13545      6.25421     -0.00493         0.025657      0.000075      0.021846
      2.89743      7.17077      1.65547         0.010456     -0.120735      0.074091
      3.01598      9.31425      0.72254         0.009407      0.063614     -0.045140
      3.65972      9.05802      3.08629         0.016864      0.014204      0.020465
      4.59301     10.08234      3.22592        -0.011372      0.016234      0.050747
      4.67711     10.79299      4.42477         0.010579     -0.017403     -0.054909
      3.82373     10.45465      5.47188        -0.017444     -0.000377      0.051034
      2.89528      9.41490      5.34096         0.005590     -0.014195     -0.040198
      2.81361      8.71651      4.15049        -0.020522     -0.000634      0.033464
      4.46563     12.25139      6.98632         0.007818      0.034505      0.025875
      5.85342     12.35244      7.01549         0.031348      0.018821      0.012770
      6.43626      0.01178      7.61969        -0.024568     -0.022308     -0.012687
      5.62477      1.01872      8.14339         0.003263     -0.039310     -0.026125
      4.23275      0.92523      8.06933        -0.044908     -0.005265     -0.007218
      3.65743     13.27376      7.46860         0.006865      0.026178      0.016662
      7.17976      2.03845      9.83533         0.050313     -0.082228      0.029820
      7.29831      3.40586     10.40541         0.017201      0.001837      0.017592
      6.33916      4.21995      9.79564        -0.013343      0.007777     -0.009112
      5.65425      3.42508      8.75735        -0.065793      0.046543     -0.059301
      6.13214      5.54963     10.14569         0.031351     -0.008790      0.023554
      7.00726      6.02940     11.11108        -0.012635      0.028060      0.004298
      7.98668      5.22381     11.69632         0.011901     -0.008562      0.014793
      8.15878      3.87953     11.38854        -0.021527      0.022129     -0.002593
      8.84000      6.07662     12.54782         0.057670     -0.006505      0.051070
      7.20075      7.42122     11.59365        -0.048290      0.075537     -0.020723
      9.26224      8.53410     12.53272        -0.000879     -0.019445      0.023723
     10.26667      8.50570      0.03391         0.010575      0.041926     -0.020878
     11.25714      9.47817      0.05974         0.009832     -0.051149      0.043530
     11.22542     10.49717     12.62089         0.020394      0.048557     -0.040572
     10.18901     10.60495     11.69481        -0.019711     -0.035640      0.000251
      9.20808      9.61996     11.64493        -0.000878      0.046715     -0.040180
     12.58158     11.97254      0.39376        -0.021782     -0.011295     -0.026764
      0.45020     12.10332      0.76828         0.015988      0.011235      0.020288
      0.76879     12.49783      2.07358        -0.016180     -0.010639     -0.027761
     13.20737     12.79335      2.96534         0.029005     -0.012620     -0.035259
     11.87401     12.77014      2.53660        -0.033610     -0.008852     -0.040019
     11.55478     12.34525      1.26347         0.017100      0.010889      0.002307
     12.55716     12.30460      5.25645        -0.015147     -0.009091      0.042124
     12.61111     13.01717      6.53719        -0.010543     -0.027653     -0.056204
      0.19324      0.46752      6.50428        -0.012873      0.000421      0.037969
      0.67411      0.52224      5.08063         0.058575      0.053290     -0.042652
      0.61314      1.15499      7.63949         0.011373     -0.012660     -0.039309
     13.31692      0.94399      8.78779        -0.012577     -0.020387      0.019807
     12.15281      0.18027      8.76393         0.006454     -0.020855     -0.043422
     11.78701     12.87008      7.64041         0.017610      0.041990      0.043124
     11.45872      0.28225     10.05832        -0.016430     -0.008344     -0.005172
      0.04799      1.46793     10.20047        -0.008453      0.034709     -0.023718
     11.92474      1.44374     12.21372        -0.001958      0.007493     -0.000864
     10.57473      1.45509     12.61110        -0.020724      0.003282      0.015346
     10.20984      1.92984      0.41089         0.027666     -0.008397     -0.022517
     11.18374      2.39229      1.29745        -0.026297     -0.004823     -0.001082
     12.52776      2.36174      0.92303         0.043212     -0.008384     -0.026371
     12.90047      1.86142     13.13634         0.005330      0.019841      0.043220
      9.78803      3.37741      3.05445         0.009795     -0.002246      0.024279
      8.84213      4.02302      2.25131        -0.027407      0.021352     -0.014874
      7.77355      4.70303      2.84207         0.046986     -0.039081     -0.024274
      7.64450      4.74001      4.22764        -0.047559      0.022693     -0.001412
      8.58625      4.08031      5.02820         0.044310     -0.040343      0.029648
      9.64807      3.39611      4.45010        -0.021678      0.015315      0.000814
      5.40980      5.36264      5.39160         0.050409      0.047118      0.002884
      5.13551      6.50257      6.33687        -0.001724     -0.017593     -0.016656
      6.24416      7.35741      6.32575        -0.005888      0.004723     -0.002245
      7.18629      6.87066      5.29718         0.019693      0.000201     -0.016303
      6.39232      8.43622      7.19284        -0.003787     -0.031874     -0.031362
      5.32290      8.63929      8.05131        -0.004693      0.029738      0.030112
      4.16927      7.85445      8.01258        -0.012262     -0.017115     -0.007848
      4.04279      6.75117      7.16611        -0.002427      0.036073      0.025895
      3.16694      8.47745      8.92187         0.013629     -0.010228     -0.011010
      5.12603      9.73822      9.02464        -0.083231     -0.084235     -0.020038
      3.06179     10.76449      9.98997        -0.009593      0.046493      0.034606
      1.69863     10.91811      9.71752        -0.032046      0.008250     -0.000271
      1.02867     12.08747     10.06638         0.009724      0.031093      0.006640
      1.73306     13.16861     10.60445        -0.010548     -0.015080     -0.005918
      3.06261     12.97118     10.99281         0.011170      0.027673      0.012553
      3.72094     11.77402     10.71260        -0.030386      0.004614     -0.004035
      1.49254      3.62191     10.04587        -0.023958     -0.006118     -0.000205
      0.09205      3.04339     10.19744         0.002691      0.022401      0.058931
     12.56775      3.57138      9.20798        -0.002637     -0.013000      0.012618
     12.96540      4.28714      8.13013         0.011610      0.033702     -0.045373
      0.90517      4.51222      7.85342        -0.066559     -0.018660      0.025649
      1.85917      4.16700      8.74720         0.030874     -0.003743      0.012329
     11.07645      5.85361      7.91344         0.013753     -0.010779      0.000238
     10.87000      6.98008      6.99686        -0.016129      0.059092     -0.041218
     11.51652      6.69612      5.78466         0.011689     -0.022932      0.025304
     12.30599      5.45206      5.97445        -0.061443      0.036379      0.073863
     11.39372      7.52268      4.66990        -0.003177      0.023628     -0.054918
     10.63427      8.67000      4.87950         0.001258     -0.018846      0.023737
     10.11031      9.00136      6.13113        -0.021540      0.034052     -0.014149
     10.18686      8.16525      7.23294         0.005159     -0.056295      0.054369
      9.33285     10.25051      6.00522         0.038172     -0.043018     -0.058052
     10.10200      9.65518      3.89875        -0.007967     -0.010387      0.056024
      8.61633     11.68369      4.11741        -0.014803      0.031157      0.013969
      7.82146     11.57432      2.97121         0.025148     -0.056095      0.014156
      7.02784     12.64448      2.55794        -0.018912      0.068812      0.017398
      7.02972      0.36256      3.33747         0.032308     -0.055105      0.005914
      7.86998      0.48539      4.45016        -0.018275      0.053584      0.009258
      8.66331     12.89630      4.81844         0.001929     -0.048253     -0.012196
      5.58260      1.72410      1.93978        -0.013237      0.010015     -0.014509
      4.39324      2.45215      2.04297         0.017438     -0.013691      0.043764
      3.75273      2.86613      0.87805        -0.001705      0.001670     -0.026287
      4.27962      2.51665     13.09238        -0.011572      0.005568      0.029334
      5.46409      1.78499     13.01317         0.000361     -0.003977     -0.035565
      6.13475      1.41254      0.69492         0.013932     -0.015863      0.056521
     12.06083      6.85558     10.93467        -0.011152      0.025417     -0.016502
      3.39825      8.48632      1.81304         0.014988     -0.000696     -0.013382
      6.18579      2.12651      8.82672         0.028322      0.012259      0.019964
      8.40328      7.41459     12.34394        -0.013553     -0.034654      0.003398
     13.38731     13.00211      4.36201         0.043296      0.034263      0.015262
     12.28393      1.02769     10.89979        -0.037083     -0.011290     -0.002251
      6.71974      5.61707      4.88151        -0.009662      0.017074      0.005656
      3.76719      9.64387      9.45866         0.030202     -0.016219     -0.001022
     12.04743      5.01954      7.32231         0.012109      0.001508      0.002230
      9.31018     10.56504      4.64164        -0.018725      0.005988     -0.007439
      3.78474     11.07900      6.69326        -0.013504     -0.053860     -0.014521
     12.17480      4.84264     12.09927        -0.005755      0.023074     -0.012799
     12.53183      8.95728     10.05341         0.034106     -0.118372      0.094359
      3.09798      6.23836      2.42179        -0.025584      0.091431     -0.080514
      3.32367     10.48797      0.58128        -0.001235     -0.044172      0.029692
     12.25479     11.44081     12.60952         0.034018      0.016954      0.028444
      7.76304      1.02306     10.17811        -0.055044      0.063953     -0.029260
      4.79830      3.80359      7.96737         0.048643     -0.026714      0.035794
      9.75893      5.71223     13.26534        -0.048533      0.042987     -0.028783
      6.48652      8.39089     11.38066         0.045411     -0.038984      0.009632
     10.93623      2.76393      2.60970         0.017881     -0.001210     -0.003504
     11.94769     11.27067      5.01824        -0.002574     -0.016828     -0.034674
      1.50210      1.26062      4.57596        -0.067959     -0.068143      0.050626
     10.35021     13.28683     10.27669         0.041854      0.006927     -0.018972
      2.25472      3.69248     11.01637         0.020143      0.001263     -0.011449
      1.23335      0.98849     10.83835         0.023956     -0.004622      0.005567
      4.71044      4.41447      5.10591        -0.045215     -0.078903     -0.031473
      8.18108      7.43053      4.85561        -0.041785     -0.022667      0.010725
      2.02810      8.07623      9.13299        -0.001682     -0.004934      0.003749
      5.93890     10.57631      9.36324         0.047095      0.082901      0.037340
      6.20127      1.43418      3.14443        -0.000443      0.003952     -0.022262
     10.52260      5.64466      8.99186        -0.014108      0.018262     -0.016475
     13.05790      4.89083      5.19967         0.064690     -0.052989     -0.065582
      8.77722     10.86778      6.90904        -0.038380      0.044757      0.053966
     10.24387      9.67713      2.69140         0.019050     -0.019738     -0.012455
      1.35059      9.88184     11.89470         0.016532     -0.005252      0.015419
      1.04157      5.26846      0.45163        -0.017397     -0.000698     -0.015439
      5.22775     10.35504      2.38588        -0.000221     -0.004433     -0.005544
      5.38494     11.61407      4.51709         0.003700      0.010241      0.024071
      2.21771      9.19578      6.16693         0.010617      0.009838     -0.002258
      2.07260      7.92533      4.03737         0.008674      0.004937     -0.021984
      6.49769     11.54727      6.67115        -0.002653     -0.019941     -0.007036
      7.51983      0.06919      7.70655         0.001394      0.001861      0.006425
      3.60784      1.70740      8.49391         0.014118      0.006918      0.006655
      2.57985     13.13038      7.46212         0.007356      0.000597      0.000978
      5.37100      6.16828      9.67420        -0.006959      0.011197     -0.010002
      8.93668      3.27096     11.84914         0.003380     -0.000642      0.008506
     10.28872      7.69572      0.75510         0.000132      0.012811     -0.006114
     12.03248      9.43059      0.82314         0.006235      0.022658     -0.014775
     10.14498     11.45461     11.01563         0.010677     -0.010934      0.005033
      8.40476      9.71174     10.91457        -0.000048     -0.022540      0.005864
      1.24763     11.84579      0.07167         0.003502     -0.002872     -0.005519
      1.81106     12.53022      2.39186         0.001911      0.001180      0.009407
     11.07573     13.06005      3.21866        -0.000520      0.004516      0.016785
     10.51518     12.27534      0.94615         0.011188      0.002602     -0.001069
      1.47631      1.81742      7.60514         0.011107      0.008568      0.025463
     10.92438     12.20294      7.67557        -0.004269     -0.014175     -0.027399
      9.80719      1.08432     11.93432         0.007488     -0.002224     -0.005964
      9.16237      1.88979      0.70733        -0.002550     -0.001868      0.000655
     13.28732      2.67885      1.63902        -0.001812      0.002824      0.013537
      0.48762      1.82459     12.88075        -0.001719     -0.001957     -0.002885
      8.97246      4.06398      1.17335         0.015515     -0.005645     -0.002081
      7.05750      5.23908      2.21750        -0.003956      0.001060      0.005700
      8.49708      4.12516      6.11635        -0.020735      0.013115     -0.011602
     10.39662      2.89043      5.06272        -0.007349      0.009105     -0.013812
      7.26636      9.08608      7.19852         0.003079      0.021882      0.014979
      3.14741      6.13467      7.15139        -0.007677     -0.021371     -0.014846
      1.12317     10.11726      9.26133        -0.001169     -0.013940     -0.004345
     13.43000     12.11077      9.90605        -0.002405     -0.001445     -0.006680
      3.59290      0.30223     11.54079        -0.006908      0.012999      0.000445
      4.76093     11.65409     11.00430        -0.012201      0.007513      0.004393
     13.22941      3.34077     11.20922         0.018814      0.014599     -0.054654
     11.51138      3.40388      9.41273        -0.009449      0.002315     -0.004767
      1.17801      4.99134      6.91361         0.008760      0.005762     -0.021384
      2.91176      4.38273      8.56893         0.007267     -0.002760     -0.002516
     11.82874      7.27739      3.69971         0.000880     -0.023401      0.028165
      9.73602      8.40664      8.19665        -0.001739      0.023560     -0.027847
      7.80078     10.63565      2.41831        -0.009986     -0.004650     -0.007146
      6.37174     12.53292      1.69577         0.014675     -0.024677     -0.003990
      7.85533      1.42230      5.00358         0.007713     -0.002264      0.001599
      9.29479     12.98842      5.69986        -0.009117      0.021117      0.006704
      4.00380      2.69712      3.03229        -0.000491      0.005610     -0.001716
      2.83204      3.44730      0.95306         0.011703      0.002436      0.018684
      5.88313      1.51030     12.04495         0.006595     -0.004402      0.001106
      7.07159      0.86212      0.61986         0.001504     -0.003548     -0.017270
     11.27579      6.60585     10.32513        -0.008989     -0.014621     -0.002780
      3.76147      2.84514     12.19287         0.006127     -0.011364      0.011070
 -----------------------------------------------------------------------------------
    total drift:                               -0.040012     -0.070420      0.045702


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.5007578962 eV

  energy  without entropy=    -1428.5504877719  energy(sigma->0) =    -1428.51733452
 
 d Force = 0.4599203E-02[-0.248E-02, 0.117E-01]  d Energy = 0.4647742E-02-0.485E-04
 d Force = 0.6539917E+00[ 0.617E+00, 0.691E+00]  d Ewald  = 0.6539927E+00-0.103E-05


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.004648  1 .order   -0.004599   -0.011683    0.002485
  (g-gl).g = 0.139E-01      g.g   = 0.139E-01  gl.gl    = 0.461E-01
 g(Force)  = 0.139E-01   g(Stress)= 0.000E+00 ortho     =-0.324E-04
 gamma     =   0.30149
 trial     =   0.84343
 opt step  =   0.69798  (harmonic =   0.69550) maximal distance =0.00279012
 next E    = -1428.500972   (d E  =  -0.00486)


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




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



 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1427515E-03  (-0.3822966E-02)
 number of electron     692.0000055 magnetization 
 augmentation part       29.5160896 magnetization 

  free energy =  -0.142850090160E+04  energy without entropy=  -0.142855069984E+04


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




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



 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.7158165E-04  (-0.9879381E-04)
 number of electron     692.0000055 magnetization 
 augmentation part       29.5161353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7754
  0.7754

  free energy =  -0.142850097318E+04  energy without entropy=  -0.142855068826E+04


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




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



 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.1166092E-04  (-0.3789452E-05)
 number of electron     692.0000055 magnetization 
 augmentation part       29.5159872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2262
  0.9513  1.5010

  free energy =  -0.142850096152E+04  energy without entropy=  -0.142855073707E+04


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




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



 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.1401990E-05  (-0.3607517E-05)
 number of electron     692.0000055 magnetization 
 augmentation part       29.5159872 magnetization 

  free energy =  -0.142850096012E+04  energy without entropy=  -0.142855072187E+04


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7089  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -57.1267       2 -55.2138       3 -55.2347       4 -57.1503       5 -55.0789
       6 -55.2800       7 -55.2954       8 -55.1816       9 -57.2154      10 -57.2401
      11 -55.3251      12 -54.4084      13 -54.2904      14 -55.8392      15 -54.3456
      16 -54.4618      17 -55.6516      18 -54.2324      19 -54.3339      20 -55.3764
      21 -54.3880      22 -54.2243      23 -57.4042      24 -55.5143      25 -55.5101
      26 -57.4443      27 -55.4159      28 -55.5215      29 -55.4874      30 -55.3375
      31 -57.3854      32 -57.4292      33 -55.3098      34 -54.1110      35 -54.0651
      36 -55.4226      37 -53.8728      38 -54.1343      39 -55.5648      40 -54.1324
      41 -54.2988      42 -55.2459      43 -54.2578      44 -54.1191      45 -57.2911
      46 -55.3161      47 -55.3989      48 -57.2875      49 -55.2661      50 -55.4687
      51 -55.2387      52 -55.1854      53 -56.9288      54 -57.4813      55 -55.3598
      56 -54.1930      57 -54.2810      58 -55.6872      59 -54.1640      60 -54.2597
      61 -55.9681      62 -54.3728      63 -54.5468      64 -55.3880      65 -54.6545
      66 -54.4986      67 -57.1993      68 -55.3717      69 -55.3743      70 -57.2643
      71 -55.2159      72 -55.3187      73 -55.3636      74 -55.2955      75 -57.3045
      76 -57.1623      77 -55.2877      78 -54.1506      79 -54.2088      80 -55.7348
      81 -54.1178      82 -54.1690      83 -56.4405      84 -55.0183      85 -55.0179
      86 -56.0333      87 -55.1698      88 -54.6094      89 -57.8569      90 -55.5874
      91 -55.5936      92 -57.7069      93 -55.3997      94 -55.4285      95 -55.4097
      96 -55.3880      97 -57.3377      98 -57.2821      99 -55.4352     100 -54.5304
     101 -54.4186     102 -55.8486     103 -54.2992     104 -54.5082     105 -55.4487
     106 -53.7759     107 -53.8379     108 -53.6416     109 -53.9676     110 -54.0344
     111 -70.2599     112 -70.6037     113 -70.8989     114 -70.8588     115 -70.6819
     116 -70.5572     117 -70.5761     118 -70.6799     119 -71.1673     120 -70.7801
     121 -77.2406     122 -75.8208     123 -75.7885     124 -75.9128     125 -75.9791
     126 -76.8498     127 -76.0777     128 -76.1657     129 -76.1293     130 -76.1329
     131 -77.2967     132 -76.0734     133 -75.9211     134 -75.5126     135 -75.7441
     136 -77.1790     137 -75.8383     138 -76.0021     139 -75.9940     140 -75.8812
     141 -77.1140     142 -76.6742     143 -76.4349     144 -76.0556     145 -75.9699
     146 -37.9392     147 -38.0876     148 -37.6019     149 -37.6122     150 -37.7346
     151 -37.7411     152 -37.4652     153 -37.4913     154 -37.7316     155 -37.6330
     156 -38.4006     157 -38.2065     158 -37.2708     159 -37.3979     160 -36.9448
     161 -37.2658     162 -37.3271     163 -37.4133     164 -37.5708     165 -37.4327
     166 -38.2770     167 -38.1088     168 -37.2348     169 -37.7104     170 -37.3992
     171 -37.4261     172 -37.6078     173 -37.7127     174 -38.0181     175 -37.8543
     176 -38.1679     177 -38.2559     178 -37.2536     179 -37.6630     180 -37.3525
     181 -37.1882     182 -37.8454     183 -38.0943     184 -38.1750     185 -37.7272
     186 -38.3057     187 -38.3400     188 -37.6836     189 -37.7286     190 -37.5793
     191 -37.8023     192 -36.8648     193 -37.0263     194 -37.3210     195 -37.5609
     196 -39.8380     197 -36.8050
 
 
 
 E-fermi :  -0.3780     XC(G=0):  -7.3697     alpha+bet : -6.2189


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9680      2.00000
      2     -22.6631      2.00000
      3     -22.6603      2.00000
      4     -22.6300      2.00000
      5     -22.6031      2.00000
      6     -22.5511      2.00000
      7     -22.5294      2.00000
      8     -22.5196      2.00000
      9     -22.4558      2.00000
     10     -22.4259      2.00000
     11     -22.3826      2.00000
     12     -22.3693      2.00000
     13     -22.3421      2.00000
     14     -22.2794      2.00000
     15     -22.1960      2.00000
     16     -22.0692      2.00000
     17     -22.0572      2.00000
     18     -21.9687      2.00000
     19     -21.9022      2.00000
     20     -21.8748      2.00000
     21     -21.8552      2.00000
     22     -21.8479      2.00000
     23     -21.7762      2.00000
     24     -21.7026      2.00000
     25     -21.4783      2.00000
     26     -20.2438      2.00000
     27     -19.9506      2.00000
     28     -19.8782      2.00000
     29     -19.8507      2.00000
     30     -19.7660      2.00000
     31     -19.7292      2.00000
     32     -19.7236      2.00000
     33     -19.6906      2.00000
     34     -19.6493      2.00000
     35     -19.3691      2.00000
     36     -18.1348      2.00000
     37     -18.0968      2.00000
     38     -17.9638      2.00000
     39     -17.9271      2.00000
     40     -17.7356      2.00000
     41     -17.2570      2.00000
     42     -17.1187      2.00000
     43     -17.1016      2.00000
     44     -16.9556      2.00000
     45     -16.8881      2.00000
     46     -16.8326      2.00000
     47     -16.7490      2.00000
     48     -16.6739      2.00000
     49     -16.5771      2.00000
     50     -16.3817      2.00000
     51     -15.9992      2.00000
     52     -15.9413      2.00000
     53     -15.8476      2.00000
     54     -15.7385      2.00000
     55     -15.6051      2.00000
     56     -15.3471      2.00000
     57     -15.2481      2.00000
     58     -15.2430      2.00000
     59     -15.0656      2.00000
     60     -14.9913      2.00000
     61     -14.9729      2.00000
     62     -14.7641      2.00000
     63     -14.7279      2.00000
     64     -14.7064      2.00000
     65     -14.4090      2.00000
     66     -14.3112      2.00000
     67     -14.2783      2.00000
     68     -14.2025      2.00000
     69     -14.1787      2.00000
     70     -14.1573      2.00000
     71     -14.0664      2.00000
     72     -14.0182      2.00000
     73     -13.9753      2.00000
     74     -13.9507      2.00000
     75     -13.9106      2.00000
     76     -13.8522      2.00000
     77     -13.6906      2.00000
     78     -13.6216      2.00000
     79     -13.4715      2.00000
     80     -13.3641      2.00000
     81     -13.0251      2.00000
     82     -12.9027      2.00000
     83     -12.8562      2.00000
     84     -12.7820      2.00000
     85     -12.6433      2.00000
     86     -12.5552      2.00000
     87     -12.5429      2.00000
     88     -12.4851      2.00000
     89     -12.4272      2.00000
     90     -12.2674      2.00000
     91     -12.1483      2.00000
     92     -11.9771      2.00000
     93     -11.9617      2.00000
     94     -11.7339      2.00000
     95     -11.6947      2.00000
     96     -11.6039      2.00000
     97     -11.4386      2.00000
     98     -11.4291      2.00000
     99     -11.2999      2.00000
    100     -11.1979      2.00000
    101     -11.1566      2.00000
    102     -11.0518      2.00000
    103     -11.0224      2.00000
    104     -10.9773      2.00000
    105     -10.9572      2.00000
    106     -10.8812      2.00000
    107     -10.8184      2.00000
    108     -10.6685      2.00000
    109     -10.6339      2.00000
    110     -10.5493      2.00000
    111     -10.5237      2.00000
    112     -10.5134      2.00000
    113     -10.4021      2.00000
    114     -10.3608      2.00000
    115     -10.3157      2.00000
    116     -10.2500      2.00000
    117     -10.2442      2.00000
    118     -10.1834      2.00000
    119     -10.1650      2.00000
    120     -10.0849      2.00000
    121     -10.0316      2.00000
    122      -9.9884      2.00000
    123      -9.9013      2.00000
    124      -9.7805      2.00000
    125      -9.6930      2.00000
    126      -9.5488      2.00000
    127      -9.4478      2.00000
    128      -9.3985      2.00000
    129      -9.3053      2.00000
    130      -9.1998      2.00000
    131      -9.1561      2.00000
    132      -9.0962      2.00000
    133      -9.0756      2.00000
    134      -9.0231      2.00000
    135      -8.9315      2.00000
    136      -8.8385      2.00000
    137      -8.7991      2.00000
    138      -8.7810      2.00000
    139      -8.7692      2.00000
    140      -8.6852      2.00000
    141      -8.6751      2.00000
    142      -8.4489      2.00000
    143      -8.3819      2.00000
    144      -8.3279      2.00000
    145      -8.2646      2.00000
    146      -8.1194      2.00000
    147      -8.0832      2.00000
    148      -8.0666      2.00000
    149      -7.9926      2.00000
    150      -7.8890      2.00000
    151      -7.8439      2.00000
    152      -7.8279      2.00000
    153      -7.7788      2.00000
    154      -7.7714      2.00000
    155      -7.6955      2.00000
    156      -7.6529      2.00000
    157      -7.6103      2.00000
    158      -7.5538      2.00000
    159      -7.5095      2.00000
    160      -7.4065      2.00000
    161      -7.3690      2.00000
    162      -7.3260      2.00000
    163      -7.2766      2.00000
    164      -7.1935      2.00000
    165      -7.1737      2.00000
    166      -7.1364      2.00000
    167      -7.1236      2.00000
    168      -7.1038      2.00000
    169      -7.0945      2.00000
    170      -7.0726      2.00000
    171      -7.0330      2.00000
    172      -7.0146      2.00000
    173      -6.9965      2.00000
    174      -6.9881      2.00000
    175      -6.9463      2.00000
    176      -6.9149      2.00000
    177      -6.8917      2.00000
    178      -6.8682      2.00000
    179      -6.8363      2.00000
    180      -6.8044      2.00000
    181      -6.7902      2.00000
    182      -6.7742      2.00000
    183      -6.7284      2.00000
    184      -6.7189      2.00000
    185      -6.6652      2.00000
    186      -6.6610      2.00000
    187      -6.6379      2.00000
    188      -6.6146      2.00000
    189      -6.5672      2.00000
    190      -6.5478      2.00000
    191      -6.4976      2.00000
    192      -6.4547      2.00000
    193      -6.4358      2.00000
    194      -6.4165      2.00000
    195      -6.3766      2.00000
    196      -6.3551      2.00000
    197      -6.3536      2.00000
    198      -6.3345      2.00000
    199      -6.3139      2.00000
    200      -6.2715      2.00000
    201      -6.2474      2.00000
    202      -6.2060      2.00000
    203      -6.1744      2.00000
    204      -6.1608      2.00000
    205      -6.1251      2.00000
    206      -6.1035      2.00000
    207      -6.0851      2.00000
    208      -6.0725      2.00000
    209      -6.0300      2.00000
    210      -6.0114      2.00000
    211      -5.9831      2.00000
    212      -5.9725      2.00000
    213      -5.9277      2.00000
    214      -5.9233      2.00000
    215      -5.8946      2.00000
    216      -5.8831      2.00000
    217      -5.8669      2.00000
    218      -5.8441      2.00000
    219      -5.8307      2.00000
    220      -5.8047      2.00000
    221      -5.7737      2.00000
    222      -5.7450      2.00000
    223      -5.7346      2.00000
    224      -5.6877      2.00000
    225      -5.6682      2.00000
    226      -5.6598      2.00000
    227      -5.6132      2.00000
    228      -5.5923      2.00000
    229      -5.5510      2.00000
    230      -5.5268      2.00000
    231      -5.5093      2.00000
    232      -5.4981      2.00000
    233      -5.4917      2.00000
    234      -5.4385      2.00000
    235      -5.4293      2.00000
    236      -5.3729      2.00000
    237      -5.3528      2.00000
    238      -5.3320      2.00000
    239      -5.3051      2.00000
    240      -5.2808      2.00000
    241      -5.2592      2.00000
    242      -5.2328      2.00000
    243      -5.2156      2.00000
    244      -5.1866      2.00000
    245      -5.1654      2.00000
    246      -5.1569      2.00000
    247      -5.0968      2.00000
    248      -5.0753      2.00000
    249      -5.0702      2.00000
    250      -5.0472      2.00000
    251      -5.0343      2.00000
    252      -4.9855      2.00000
    253      -4.9504      2.00000
    254      -4.9420      2.00000
    255      -4.9153      2.00000
    256      -4.8926      2.00000
    257      -4.8289      2.00000
    258      -4.8179      2.00000
    259      -4.7991      2.00000
    260      -4.7621      2.00000
    261      -4.7461      2.00000
    262      -4.7102      2.00000
    263      -4.6712      2.00000
    264      -4.6208      2.00000
    265      -4.6048      2.00000
    266      -4.5390      2.00000
    267      -4.4681      2.00000
    268      -4.3790      2.00000
    269      -4.3177      2.00000
    270      -4.2946      2.00000
    271      -4.2725      2.00000
    272      -4.1275      2.00000
    273      -4.1225      2.00000
    274      -4.0900      2.00000
    275      -4.0608      2.00000
    276      -3.9717      2.00000
    277      -3.9682      2.00000
    278      -3.8498      2.00000
    279      -3.7950      2.00000
    280      -3.6896      2.00000
    281      -3.5926      2.00000
    282      -3.5500      2.00000
    283      -3.4351      2.00000
    284      -3.4269      2.00000
    285      -3.4036      2.00000
    286      -3.3810      2.00000
    287      -3.2404      2.00000
    288      -3.1139      2.00000
    289      -3.0392      2.00000
    290      -2.9649      2.00000
    291      -2.9100      2.00000
    292      -2.8846      2.00000
    293      -2.8551      2.00000
    294      -2.8487      2.00000
    295      -2.8272      2.00000
    296      -2.7928      2.00000
    297      -2.7623      2.00000
    298      -2.7326      2.00000
    299      -2.7181      2.00000
    300      -2.6596      2.00000
    301      -2.6142      2.00000
    302      -2.6050      2.00000
    303      -2.5784      2.00000
    304      -2.5358      2.00000
    305      -2.4915      2.00000
    306      -2.4712      2.00000
    307      -2.4522      2.00000
    308      -2.3671      2.00000
    309      -2.3520      2.00000
    310      -2.3479      2.00000
    311      -2.3319      2.00000
    312      -2.2977      2.00000
    313      -2.2785      2.00000
    314      -2.2654      2.00000
    315      -2.2093      2.00000
    316      -2.1938      2.00000
    317      -2.1641      2.00000
    318      -2.0554      2.00000
    319      -1.9677      2.00000
    320      -1.9169      2.00000
    321      -1.8795      2.00000
    322      -1.8391      2.00000
    323      -1.8282      2.00000
    324      -1.7953      2.00000
    325      -1.7860      2.00000
    326      -1.7693      2.00000
    327      -1.7518      2.00000
    328      -1.7224      2.00000
    329      -1.6701      2.00000
    330      -1.6259      2.00000
    331      -1.6192      2.00000
    332      -1.5443      2.00000
    333      -1.5301      2.00000
    334      -1.4838      2.00000
    335      -1.4746      2.00000
    336      -1.4494      2.00000
    337      -1.4315      2.00000
    338      -1.3890      2.00000
    339      -1.3632      2.00000
    340      -1.2966      2.00000
    341      -1.1873      2.00000
    342      -0.8655      2.00305
    343      -0.6958      2.04712
    344      -0.6247      2.07089
    345      -0.5367      1.97683
    346      -0.5131      1.90211
    347       0.5151     -0.00000
    348       0.6045     -0.00000
    349       0.8054     -0.00000
    350       0.8640     -0.00000
    351       1.0423     -0.00000
    352       1.1720     -0.00000
    353       1.6272     -0.00000
    354       1.6448     -0.00000
    355       1.7993     -0.00000
    356       1.8229     -0.00000
    357       1.8730     -0.00000
    358       1.9285     -0.00000
    359       1.9500     -0.00000
    360       2.1354     -0.00000
    361       2.1945     -0.00000
    362       2.7028     -0.00000
    363       2.9414     -0.00000
    364       3.0441     -0.00000
    365       3.0553     -0.00000
    366       3.1018     -0.00000
    367       3.1928     -0.00000
    368       3.2196     -0.00000
    369       3.2477     -0.00000
    370       3.3314     -0.00000
    371       3.3398     -0.00000
    372       3.3846     -0.00000
    373       3.4091     -0.00000
    374       3.5060     -0.00000
    375       3.5746     -0.00000
    376       3.5782     -0.00000
    377       3.6171     -0.00000
    378       3.6398     -0.00000
    379       3.7182     -0.00000
    380       3.8011     -0.00000
    381       3.8436     -0.00000
    382       4.0126     -0.00000
    383       4.0969     -0.00000
    384       4.2001     -0.00000
    385       4.4258     -0.00000
    386       4.5866     -0.00000
    387       4.6256     -0.00000
    388       4.6590     -0.00000
    389       4.6827     -0.00000
    390       4.6972     -0.00000
    391       4.7529     -0.00000
    392       4.7890     -0.00000
    393       4.8304     -0.00000
    394       4.8497     -0.00000
    395       4.9013     -0.00000
    396       4.9630      0.00000
    397       4.9853      0.00000
    398       5.0127      0.00000
    399       5.0377      0.00000
    400       5.0597      0.00000
    401       5.0752      0.00000
    402       5.1192      0.00000
    403       5.1285      0.00000
    404       5.1623      0.00000
    405       5.2500      0.00000
    406       5.2753      0.00000
    407       5.4042      0.00000
    408       5.4471      0.00000
    409       5.5002      0.00000
    410       5.5651      0.00000
    411       5.6352      0.00000
    412       5.7014      0.00000
    413       5.7371      0.00000
    414       5.8335      0.00000
    415       5.9101      0.00000
    416       5.9785      0.00000
    417       6.0190      0.00000
    418       6.1148      0.00000
    419       6.1786      0.00000
    420       6.2081      0.00000
    421       6.2493      0.00000
    422       6.3112      0.00000
    423       6.3585      0.00000
    424       6.3931      0.00000
    425       6.3999      0.00000
    426       6.4654      0.00000
    427       6.5449      0.00000
    428       6.6020      0.00000
    429       6.6285      0.00000
    430       6.7061      0.00000
    431       6.7385      0.00000
    432       6.7529      0.00000
    433       6.7678      0.00000
    434       6.8165      0.00000
    435       6.8272      0.00000
    436       6.8860      0.00000
    437       6.9167      0.00000
    438       6.9475      0.00000
    439       6.9672      0.00000
    440       7.0323      0.00000
    441       7.0385      0.00000
    442       7.0656      0.00000
    443       7.1123      0.00000
    444       7.1684      0.00000
    445       7.1785      0.00000
    446       7.2126      0.00000
    447       7.2593      0.00000
    448       7.3037      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
 10.143  13.487  -0.001  -0.002  -0.003   0.004   0.007   0.011
 13.487  17.932  -0.001  -0.003  -0.005   0.006   0.009   0.015
 -0.001  -0.001  -4.304   0.005  -0.003   8.420  -0.008   0.004
 -0.002  -0.003   0.005  -4.290   0.002  -0.008   8.399  -0.004
 -0.003  -0.005  -0.003   0.002  -4.288   0.004  -0.004   8.395
  0.004   0.006   8.420  -0.008   0.004 -18.610   0.013  -0.004
  0.007   0.009  -0.008   8.399  -0.004   0.013 -18.577   0.011
  0.011   0.015   0.004  -0.004   8.395  -0.004   0.011 -18.568
 total augmentation occupancy for first ion, spin component:           1
  9.129  -4.360  -0.445  -0.027  -0.311  -0.104  -0.003  -0.069
 -4.360   2.233   0.281   0.050   0.239   0.066   0.002   0.045
 -0.445   0.281   1.884  -0.201   0.248   0.204  -0.039   0.035
 -0.027   0.050  -0.201   1.399   0.208  -0.040   0.119   0.027
 -0.311   0.239   0.248   0.208   1.531   0.035   0.027   0.131
 -0.104   0.066   0.204  -0.040   0.035   0.026  -0.007   0.006
 -0.003   0.002  -0.039   0.119   0.027  -0.007   0.011   0.003
 -0.069   0.045   0.035   0.027   0.131   0.006   0.003   0.013


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   900.29908   900.29908   900.29908
  Ewald   -3799.64349    79.20795 -2992.17372  -182.38231  2242.41652  1108.39290
  Hartree  6005.41495  9651.39350  6509.74803  -311.56224  1150.76185   203.45130
  E(xc)   -2772.86856 -2774.77901 -2772.55875     1.01375     5.67689     4.85488
  Local  -10840.04008-18457.39950-12210.54734   521.32522 -3324.26520 -1233.17761
  n-local -1260.29861 -1259.25070 -1258.38664    -8.29964    -0.54549    -5.09035
  augment   137.03197   139.30259   140.76864    -0.36684     2.34921     0.27280
  Kinetic 11611.21690 11706.96272 11666.01991   -16.95297   -73.90505   -74.74565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -18.8878385    -14.2633669    -16.8307853      2.7749665      2.4887302      3.9582680
  in kB      -12.3800179     -9.3489119    -11.0317241      1.8188494      1.6312361      2.5944434
  external PRESSURE =     -10.9202179 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2444.40
      direct lattice vectors                 reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210 -0.033676850     0.000000000  0.074235440  0.000185589
     0.000000000 -0.033676850 13.470739210     0.000000000  0.000185589  0.074235440

  length of vectors
    13.470739210 13.470781306 13.470781306     0.074234976  0.074235672  0.074235672


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.478E+02 -.128E+02 -.762E+02   0.514E+02 0.139E+02 0.785E+02   -.357E+01 -.115E+01 -.226E+01   -.358E-03 -.446E-02 0.163E-02
   -.559E+02 0.697E+02 -.960E+02   0.564E+02 -.703E+02 0.966E+02   -.539E+00 0.639E+00 -.592E+00   0.999E-03 -.149E-02 0.895E-03
   -.524E+02 -.256E+02 -.184E+02   0.530E+02 0.267E+02 0.182E+02   -.621E+00 -.106E+01 0.220E+00   0.735E-03 0.516E-03 -.921E-03
   -.296E+02 -.399E+01 -.277E+01   0.331E+02 0.491E+01 0.534E+01   -.357E+01 -.847E+00 -.263E+01   0.651E-03 0.414E-02 -.383E-02
   -.551E+02 -.769E+02 -.457E+01   0.553E+02 0.803E+02 0.290E+01   -.189E+00 -.342E+01 0.166E+01   0.116E-02 0.837E-03 -.449E-03
   -.591E+02 -.827E+01 0.233E+01   0.585E+02 0.876E+01 -.347E+01   0.550E+00 -.467E+00 0.114E+01   0.427E-03 0.387E-03 -.778E-03
   -.394E+02 0.109E+03 -.434E+02   0.390E+02 -.110E+03 0.431E+02   0.445E+00 0.108E+01 0.256E+00   0.713E-03 -.175E-02 0.755E-03
   -.351E+02 0.149E+03 -.125E+03   0.348E+02 -.152E+03 0.126E+03   0.273E+00 0.296E+01 -.118E+01   0.427E-03 -.224E-02 0.858E-03
   -.965E+01 0.706E+02 0.264E+02   0.714E+01 -.715E+02 -.298E+02   0.252E+01 0.813E+00 0.345E+01   0.324E-03 -.581E-02 0.228E-02
   -.444E+02 0.218E+02 0.219E+02   0.415E+02 -.237E+02 -.248E+02   0.290E+01 0.194E+01 0.286E+01   0.784E-03 0.346E-02 -.158E-02
   -.333E+02 0.230E+02 0.719E+01   0.347E+02 -.205E+02 -.161E+01   -.133E+01 -.250E+01 -.557E+01   0.100E-02 0.104E-02 0.291E-02
   -.974E+02 -.440E+02 0.116E+03   0.990E+02 0.447E+02 -.117E+03   -.154E+01 -.692E+00 0.131E+01   0.934E-03 0.132E-02 0.720E-03
   -.609E+02 -.904E+02 0.921E+02   0.629E+02 0.918E+02 -.928E+02   -.195E+01 -.148E+01 0.584E+00   0.870E-03 0.902E-03 -.588E-03
   0.360E+02 -.251E+01 0.101E+03   -.361E+02 -.710E+00 -.108E+03   0.104E+00 0.322E+01 0.676E+01   0.698E-03 -.173E-03 -.177E-02
   0.147E+03 0.619E+02 -.584E+01   -.149E+03 -.625E+02 0.688E+01   0.135E+01 0.617E+00 -.108E+01   0.764E-03 -.715E-04 -.622E-03
   0.129E+03 0.100E+03 0.422E+01   -.130E+03 -.101E+03 -.419E+01   0.146E+01 0.911E+00 0.152E-02   0.798E-03 0.262E-04 0.533E-03
   -.136E+02 -.722E+02 0.701E+02   0.172E+02 0.787E+02 -.684E+02   -.362E+01 -.654E+01 -.167E+01   0.104E-02 0.196E-02 -.639E-03
   -.103E+03 0.106E+02 0.626E+02   0.105E+03 -.122E+02 -.629E+02   -.194E+01 0.162E+01 0.280E+00   0.325E-03 0.156E-02 -.129E-02
   -.140E+03 -.166E+02 0.240E+02   0.142E+03 0.162E+02 -.244E+02   -.227E+01 0.403E+00 0.327E+00   -.319E-03 0.464E-04 -.134E-02
   -.251E+02 -.195E+01 0.375E+02   0.225E+02 -.345E+01 -.407E+02   0.254E+01 0.537E+01 0.314E+01   -.798E-03 -.163E-02 -.178E-02
   0.630E+02 -.839E+02 0.129E+02   -.645E+02 0.847E+02 -.121E+02   0.142E+01 -.834E+00 -.726E+00   0.325E-03 -.369E-03 -.110E-02
   0.925E+02 -.596E+02 0.640E+02   -.945E+02 0.597E+02 -.641E+02   0.200E+01 -.415E-01 0.752E-01   0.895E-03 0.105E-02 -.555E-03
   -.345E+02 -.160E+02 -.260E+02   0.355E+02 0.195E+02 0.284E+02   -.926E+00 -.353E+01 -.234E+01   0.184E-02 -.135E-02 0.189E-02
   -.426E+02 0.284E+02 -.470E+02   0.436E+02 -.284E+02 0.480E+02   -.952E+00 -.439E-01 -.921E+00   0.197E-03 -.162E-03 0.919E-03
   0.346E+02 -.472E+02 -.111E+02   -.351E+02 0.483E+02 0.115E+02   0.467E+00 -.110E+01 -.348E+00   -.317E-03 0.521E-03 0.342E-03
   -.286E+02 -.317E+02 -.212E+02   0.301E+02 0.347E+02 0.242E+02   -.154E+01 -.298E+01 -.297E+01   -.208E-02 0.218E-02 -.147E-02
   0.107E+03 -.653E+02 -.196E+01   -.109E+03 0.671E+02 0.679E+00   0.235E+01 -.181E+01 0.130E+01   -.607E-03 0.598E-04 -.604E-04
   0.986E+02 -.190E+02 -.290E+02   -.996E+02 0.189E+02 0.282E+02   0.896E+00 0.285E-01 0.772E+00   -.867E-03 -.657E-03 0.850E-05
   0.295E+02 0.530E+02 -.663E+02   -.291E+02 -.543E+02 0.661E+02   -.381E+00 0.126E+01 0.139E+00   -.434E-03 -.116E-02 0.521E-03
   -.475E+02 0.836E+02 -.784E+02   0.500E+02 -.857E+02 0.801E+02   -.250E+01 0.217E+01 -.170E+01   -.378E-04 -.607E-03 0.835E-03
   0.828E+02 0.258E+02 -.424E+02   -.848E+02 -.288E+02 0.400E+02   0.206E+01 0.299E+01 0.249E+01   0.848E-03 -.342E-02 0.161E-02
   0.654E+02 0.173E+02 -.501E+02   -.667E+02 -.210E+02 0.484E+02   0.127E+01 0.375E+01 0.173E+01   -.300E-02 0.889E-04 -.119E-02
   0.787E+02 -.562E+02 -.587E+02   -.745E+02 0.617E+02 0.595E+02   -.419E+01 -.550E+01 -.851E+00   -.936E-03 -.126E-03 0.424E-03
   0.263E+02 0.600E+02 -.142E+03   -.259E+02 -.613E+02 0.145E+03   -.412E+00 0.137E+01 -.256E+01   0.272E-04 -.224E-02 0.293E-02
   -.404E+02 0.540E+02 -.126E+03   0.415E+02 -.545E+02 0.127E+03   -.106E+01 0.451E+00 -.147E+01   0.689E-03 -.143E-02 0.284E-02
   0.709E+02 0.121E+02 -.312E+01   -.763E+02 -.168E+02 0.286E+01   0.540E+01 0.470E+01 0.222E+00   0.501E-03 0.991E-03 -.389E-03
   0.117E+03 -.872E+02 0.777E+02   -.117E+03 0.898E+02 -.799E+02   0.616E+00 -.264E+01 0.218E+01   -.191E-02 0.181E-02 -.307E-02
   0.135E+03 -.805E+02 0.653E+02   -.136E+03 0.815E+02 -.674E+02   0.108E+01 -.952E+00 0.205E+01   -.224E-02 0.129E-02 -.218E-02
   -.424E+02 -.101E+02 -.545E+02   0.441E+02 0.123E+02 0.609E+02   -.170E+01 -.223E+01 -.640E+01   0.489E-03 0.101E-02 0.437E-03
   -.163E+03 0.206E+01 0.323E+01   0.165E+03 -.269E+01 -.436E+01   -.204E+01 0.642E+00 0.115E+01   0.207E-02 0.817E-03 0.485E-03
   -.189E+03 -.182E+02 -.239E+02   0.191E+03 0.179E+02 0.241E+02   -.220E+01 0.369E+00 -.143E+00   0.249E-02 0.456E-03 -.677E-03
   -.763E+02 -.295E+02 0.208E+02   0.756E+02 0.286E+02 -.273E+02   0.698E+00 0.952E+00 0.651E+01   0.492E-03 0.327E-03 -.749E-03
   0.808E+02 -.506E+02 -.397E+02   -.823E+02 0.511E+02 0.404E+02   0.140E+01 -.502E+00 -.674E+00   -.256E-02 0.386E-04 -.437E-04
   0.130E+03 -.106E+02 -.148E+02   -.132E+03 0.108E+02 0.145E+02   0.215E+01 -.231E+00 0.303E+00   -.156E-02 0.913E-03 0.158E-02
   -.297E+02 -.771E+01 -.343E+02   0.294E+02 0.970E+01 0.382E+02   0.261E+00 -.200E+01 -.389E+01   -.725E-03 0.306E-03 0.141E-02
   0.480E+02 0.298E+02 0.817E+01   -.488E+02 -.301E+02 -.721E+01   0.826E+00 0.280E+00 -.102E+01   -.602E-03 0.367E-03 0.927E-03
   -.515E+02 -.609E+02 0.583E+02   0.521E+02 0.619E+02 -.578E+02   -.629E+00 -.990E+00 -.456E+00   0.226E-03 0.265E-03 -.483E-03
   -.411E+02 -.483E+02 0.125E+02   0.404E+02 0.490E+02 -.839E+01   0.734E+00 -.699E+00 -.409E+01   0.218E-02 0.196E-02 0.927E-03
   -.102E+03 -.787E+02 0.984E+02   0.104E+03 0.806E+02 -.986E+02   -.242E+01 -.188E+01 0.104E+00   0.356E-03 0.139E-03 -.305E-03
   -.193E+02 -.170E+02 0.918E+02   0.201E+02 0.169E+02 -.924E+02   -.783E+00 0.774E-01 0.620E+00   -.157E-03 -.227E-03 -.132E-02
   0.113E+03 0.450E+02 0.793E+02   -.114E+03 -.457E+02 -.796E+02   0.913E+00 0.687E+00 0.301E+00   -.763E-03 0.761E-04 -.671E-03
   0.138E+03 0.838E+02 0.265E+02   -.140E+03 -.861E+02 -.262E+02   0.259E+01 0.230E+01 -.237E+00   -.108E-03 0.272E-03 -.771E-03
   0.745E+02 0.297E+02 0.624E+02   -.733E+02 -.309E+02 -.660E+02   -.118E+01 0.116E+01 0.360E+01   -.168E-02 -.217E-03 -.145E-02
   -.178E+02 -.450E+02 0.119E+02   0.168E+02 0.484E+02 -.164E+02   0.101E+01 -.336E+01 0.452E+01   -.451E-03 0.122E-02 -.994E-03
   0.377E+02 -.161E+02 -.704E+02   -.394E+02 0.178E+02 0.761E+02   0.170E+01 -.171E+01 -.574E+01   -.866E-03 0.121E-02 0.653E-03
   0.161E+03 0.211E+02 0.440E+01   -.163E+03 -.218E+02 -.592E+01   0.244E+01 0.736E+00 0.153E+01   -.197E-02 0.839E-03 0.623E-03
   0.157E+03 0.155E+02 -.280E+02   -.158E+03 -.162E+02 0.277E+02   0.157E+01 0.606E+00 0.234E+00   -.202E-02 0.423E-04 -.529E-03
   -.161E+02 -.382E+02 -.249E+02   0.178E+02 0.364E+02 0.176E+02   -.174E+01 0.177E+01 0.729E+01   -.462E-03 -.278E-04 -.131E-02
   -.152E+03 -.868E+02 -.125E+03   0.153E+03 0.875E+02 0.126E+03   -.170E+01 -.717E+00 -.882E+00   0.944E-03 0.691E-03 -.483E-03
   -.145E+03 -.397E+02 -.999E+02   0.147E+03 0.394E+02 0.100E+03   -.230E+01 0.285E+00 -.318E+00   0.712E-03 0.154E-02 0.107E-02
   0.332E+01 -.258E+02 -.152E+02   -.933E+01 0.293E+02 0.177E+02   0.603E+01 -.345E+01 -.242E+01   -.261E-02 -.159E-03 0.257E-03
   0.361E+02 -.378E+02 0.105E+03   -.366E+02 0.384E+02 -.108E+03   0.451E+00 -.549E+00 0.262E+01   -.180E-02 -.665E-03 -.919E-03
   0.967E+02 -.622E+02 0.129E+03   -.976E+02 0.631E+02 -.130E+03   0.922E+00 -.955E+00 0.110E+01   -.140E-02 -.105E-02 -.111E-02
   0.306E+02 0.416E+02 0.478E+02   -.270E+02 -.455E+02 -.508E+02   -.366E+01 0.390E+01 0.304E+01   -.464E-03 -.840E-03 -.319E-03
   -.164E+02 0.505E+02 -.115E+03   0.163E+02 -.503E+02 0.116E+03   0.509E-01 -.226E+00 -.921E+00   -.556E-03 -.752E-03 0.370E-03
   -.755E+02 0.546E+02 -.951E+02   0.765E+02 -.554E+02 0.962E+02   -.985E+00 0.808E+00 -.115E+01   -.117E-02 -.806E-03 0.886E-03
   0.560E+02 -.120E+01 0.405E+02   -.577E+02 0.393E+01 -.377E+02   0.167E+01 -.271E+01 -.282E+01   0.115E-02 0.832E-03 0.180E-03
   0.827E+02 0.510E+02 0.430E+02   -.838E+02 -.515E+02 -.426E+02   0.110E+01 0.541E+00 -.414E+00   0.379E-03 0.103E-03 0.162E-03
   -.296E+02 -.227E+02 0.200E+02   0.298E+02 0.237E+02 -.193E+02   -.166E+00 -.961E+00 -.671E+00   0.197E-03 -.565E-03 -.739E-03
   0.393E+02 -.105E+02 0.208E+02   -.417E+02 0.122E+02 -.177E+02   0.242E+01 -.177E+01 -.307E+01   0.457E-03 0.625E-03 -.190E-03
   -.117E+03 -.447E+02 -.462E+01   0.119E+03 0.468E+02 0.454E+01   -.267E+01 -.215E+01 0.568E-01   -.271E-03 -.717E-03 -.575E-03
   -.794E+02 0.194E+02 -.186E+02   0.805E+02 -.191E+02 0.182E+02   -.107E+01 -.234E+00 0.373E+00   -.201E-03 -.137E-02 -.636E-03
   0.576E+02 0.924E+02 0.487E+00   -.582E+02 -.932E+02 -.122E+01   0.577E+00 0.762E+00 0.724E+00   0.612E-03 -.433E-03 -.242E-03
   0.139E+03 0.972E+02 0.388E+02   -.142E+03 -.990E+02 -.390E+02   0.241E+01 0.180E+01 0.204E+00   0.720E-03 -.431E-03 -.173E-03
   -.704E+01 0.753E+02 0.305E+01   0.950E+01 -.775E+02 -.574E+01   -.244E+01 0.226E+01 0.268E+01   0.216E-03 -.938E-03 -.381E-03
   -.522E+02 0.442E+02 -.431E+02   0.533E+02 -.472E+02 0.402E+02   -.118E+01 0.290E+01 0.295E+01   -.687E-03 -.118E-02 -.317E-03
   -.177E+02 0.719E-01 -.751E+02   0.148E+02 0.529E+01 0.772E+02   0.299E+01 -.532E+01 -.208E+01   -.371E-03 0.723E-03 0.304E-03
   0.774E+02 0.653E+02 0.530E+02   -.792E+02 -.669E+02 -.545E+02   0.176E+01 0.164E+01 0.148E+01   0.244E-03 0.825E-03 0.316E-03
   0.719E+02 0.625E+02 0.146E+02   -.740E+02 -.633E+02 -.149E+02   0.208E+01 0.832E+00 0.337E+00   0.991E-03 -.312E-03 -.319E-03
   -.748E+02 0.334E+02 -.647E+02   0.780E+02 -.400E+02 0.634E+02   -.327E+01 0.660E+01 0.131E+01   0.169E-02 -.135E-02 -.217E-03
   -.143E+03 -.659E+02 -.144E+03   0.145E+03 0.671E+02 0.145E+03   -.170E+01 -.117E+01 -.865E+00   0.441E-03 -.114E-03 0.105E-03
   -.154E+03 -.245E+02 -.148E+03   0.157E+03 0.246E+02 0.149E+03   -.258E+01 -.945E-01 -.148E+01   -.586E-03 0.105E-02 0.486E-03
   -.473E+02 -.549E+02 0.338E+02   0.443E+02 0.548E+02 -.377E+02   0.297E+01 0.114E+00 0.390E+01   0.780E-03 0.164E-03 0.108E-02
   0.191E+01 -.707E+02 -.452E+02   -.126E+01 0.720E+02 0.472E+02   -.651E+00 -.122E+01 -.197E+01   -.719E-04 0.136E-02 -.266E-05
   0.118E+03 0.264E+01 0.140E+02   -.120E+03 -.375E+01 -.132E+02   0.200E+01 0.110E+01 -.749E+00   -.767E-03 0.271E-03 -.411E-04
   -.208E+02 0.865E+01 0.832E+02   0.245E+02 -.121E+02 -.796E+02   -.367E+01 0.349E+01 -.365E+01   -.152E-02 0.398E-03 -.555E-03
   -.837E+02 -.703E+02 0.156E+03   0.852E+02 0.709E+02 -.157E+03   -.162E+01 -.617E+00 0.144E+01   0.113E-03 0.221E-03 -.816E-03
   -.135E+03 -.558E+02 0.681E+02   0.138E+03 0.556E+02 -.682E+02   -.316E+01 0.165E+00 0.124E+00   0.131E-02 -.345E-04 0.814E-04
   0.410E+02 -.242E+02 0.559E+02   -.416E+02 0.286E+02 -.584E+02   0.566E+00 -.439E+01 0.248E+01   -.468E-03 -.604E-03 0.166E-03
   0.980E+01 -.263E+02 -.197E+02   -.105E+02 0.278E+02 0.196E+02   0.697E+00 -.149E+01 0.175E-01   -.363E-03 -.298E-03 0.238E-04
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 -----------------------------------------------------------------------------------------------
   0.870E+01 0.424E+01 0.604E+02   0.536E-12 -.579E-12 0.771E-12   -.873E+01 -.432E+01 -.604E+02   -.158E-01 0.353E-02 -.871E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     12.60024      5.96391     11.85068        -0.018695     -0.068414      0.025635
      0.29640      6.65870     12.44755        -0.015089     -0.014193     -0.007895
      0.38490      7.93252     11.86828         0.016947      0.014697      0.008902
     12.77532      8.05009     10.83856        -0.020258      0.076868     -0.063616
      1.30917      8.87494     12.30409        -0.012446     -0.031311     -0.007052
      2.11953      8.45440     13.35201         0.024062      0.023854     -0.000776
      2.04494      7.20477      0.44160        -0.019243     -0.022955     -0.026976
      1.13570      6.25409     -0.00460         0.018234      0.005263      0.012138
      2.89754      7.17023      1.65615         0.003779     -0.083327      0.041204
      3.01586      9.31462      0.72228         0.009272      0.043341     -0.032638
      3.65972      9.05810      3.08654         0.014272      0.009466      0.008625
      4.59303     10.08234      3.22583        -0.009538      0.015530      0.047887
      4.67713     10.79285      4.42456         0.009988     -0.013006     -0.046808
      3.82369     10.45457      5.47174        -0.015057      0.001918      0.049536
      2.89521      9.41489      5.34106         0.005524     -0.015139     -0.039623
      2.81357      8.71656      4.15068        -0.017577     -0.000188      0.029532
      4.46564     12.25150      6.98623         0.004703      0.027537      0.024034
      5.85337     12.35269      7.01560         0.029448      0.011596      0.008839
      6.43621      0.01187      7.61974        -0.021219     -0.021210     -0.011842
      5.62478      1.01868      8.14343         0.005055     -0.031575     -0.022084
      4.23281      0.92503      8.06923        -0.041261     -0.002226     -0.005006
      3.65745     13.27370      7.46862         0.007377      0.024047      0.014102
      7.18009      2.03819      9.83554         0.033295     -0.059032      0.019539
      7.29835      3.40581     10.40538         0.015949      0.001512      0.017236
      6.33908      4.21994      9.79561        -0.011266      0.008939     -0.007916
      5.65395      3.42535      8.75718        -0.046173      0.032505     -0.043192
      6.13211      5.54969     10.14567         0.029299     -0.010198      0.021802
      7.00727      6.02943     11.11103        -0.013076      0.023534      0.002886
      7.98676      5.22370     11.69621         0.010060     -0.007698      0.015216
      8.15885      3.87943     11.38850        -0.021933      0.022426     -0.003023
      8.84022      6.07619     12.54785         0.040848      0.004536      0.039495
      7.20045      7.42128     11.59340        -0.032055      0.059584     -0.011643
      9.26210      8.53385     12.53274         0.003201     -0.012425      0.021076
     10.26660      8.50531      0.03414         0.009470      0.045614     -0.024874
     11.25710      9.47794      0.05991         0.008026     -0.040278      0.033838
     11.22544     10.49740     12.62096         0.016243      0.037564     -0.037460
     10.18897     10.60526     11.69463        -0.015254     -0.038006      0.006610
      9.20806      9.62013     11.64486         0.000852      0.037011     -0.032385
     12.58152     11.97245      0.39390        -0.018072     -0.007266     -0.024567
      0.45008     12.10332      0.76838         0.015395      0.009257      0.014803
      0.76875     12.49779      2.07345        -0.014185     -0.008226     -0.020166
     13.20745     12.79343      2.96519         0.024090     -0.012420     -0.026990
     11.87405     12.77007      2.53639        -0.029583     -0.006106     -0.030173
     11.55476     12.34516      1.26344         0.016104      0.011422      0.003059
     12.55724     12.30471      5.25694        -0.014927     -0.011957      0.025114
     12.61104     13.01703      6.53741        -0.007442     -0.020741     -0.052626
      0.19319      0.46730      6.50422        -0.008634      0.006307      0.034407
      0.67434      0.52244      5.08034         0.040515      0.037055     -0.026945
      0.61303      1.15493      7.63916         0.010936     -0.010771     -0.028399
     13.31677      0.94412      8.78761        -0.007236     -0.018934      0.020341
     12.15282      0.18033      8.76409         0.004284     -0.020209     -0.041845
     11.78700     12.87019      7.64080         0.015298      0.034504      0.031449
     11.45868      0.28220     10.05847        -0.011646     -0.005489     -0.006988
      0.04791      1.46789     10.20034        -0.005950      0.029402     -0.017454
     11.92466      1.44372     12.21378         0.000962      0.006941     -0.001733
     10.57479      1.45514     12.61125        -0.018869      0.002462      0.010672
     10.20991      1.92984      0.41086         0.023220     -0.007055     -0.018151
     11.18365      2.39227      1.29735        -0.021563     -0.003842      0.000612
     12.52766      2.36165      0.92283         0.039016     -0.005340     -0.018595
     12.90040      1.86141     13.13638         0.004725      0.016926      0.035474
      9.78801      3.37742      3.05452         0.010004     -0.002732      0.020053
      8.84197      4.02306      2.25129        -0.022526      0.018967     -0.011517
      7.77345      4.70313      2.84196         0.043459     -0.036259     -0.017496
      7.64448      4.74024      4.22770        -0.040486      0.015085     -0.003390
      8.58642      4.08020      5.02824         0.035775     -0.033143      0.023547
      9.64827      3.39599      4.45023        -0.024107      0.016686     -0.002582
      5.40985      5.36304      5.39178         0.038760      0.026527     -0.003435
      5.13545      6.50267      6.33704        -0.001091     -0.016897     -0.017069
      6.24423      7.35722      6.32576        -0.005049      0.009871     -0.000831
      7.18653      6.87074      5.29727         0.009229     -0.002864     -0.013875
      6.39234      8.43598      7.19266        -0.003743     -0.023817     -0.024288
      5.32294      8.63930      8.05117        -0.003588      0.025860      0.027800
      4.16929      7.85455      8.01273        -0.011651     -0.018503     -0.010624
      4.04278      6.75147      7.16638        -0.001411      0.025916      0.017363
      3.16694      8.47741      8.92178         0.012126     -0.007787     -0.007777
      5.12591      9.73786      9.02441        -0.064086     -0.059461     -0.010067
      3.06187     10.76452      9.98996        -0.007363      0.038780      0.030378
      1.69877     10.91832      9.71764        -0.031766      0.002329     -0.003182
      1.02876     12.08754     10.06644         0.007577      0.024976      0.005073
      1.73316     13.16833     10.60447        -0.013060     -0.007571     -0.006013
      3.06262     12.97088     10.99267         0.012141      0.028747      0.014467
      3.72099     11.77386     10.71250        -0.027867      0.006519     -0.001861
      1.49243      3.62181     10.04602        -0.017245     -0.003488     -0.001686
      0.09207      3.04324     10.19773         0.002234      0.022025      0.043508
     12.56776      3.57140      9.20817        -0.003789     -0.012878      0.009195
     12.96546      4.28713      8.13018         0.010726      0.030006     -0.041420
      0.90514      4.51230      7.85330        -0.056408     -0.017731      0.024607
      1.85922      4.16697      8.74721         0.025799     -0.002106      0.009998
     11.07658      5.85336      7.91365         0.009962     -0.003014     -0.005858
     10.87010      6.97998      6.99680        -0.015631      0.051796     -0.034927
     11.51650      6.69630      5.78455         0.009631     -0.024191      0.027143
     12.30562      5.45225      5.97477        -0.039983      0.023184      0.052153
     11.39351      7.52303      4.66975         0.001415      0.014437     -0.046684
     10.63423      8.67026      4.87953         0.001857     -0.021018      0.020908
     10.11041      9.00123      6.13126        -0.019657      0.032835     -0.018254
     10.18708      8.16490      7.23309        -0.000017     -0.043340      0.045651
      9.33326     10.25024      6.00478         0.020710     -0.026871     -0.034562
     10.10185      9.65550      3.89878        -0.003137     -0.015341      0.045517
      8.61637     11.68384      4.11729        -0.013316      0.026005      0.015402
      7.82149     11.57465      2.97130         0.021256     -0.057068      0.008919
      7.02776     12.64473      2.55800        -0.016190      0.055729      0.012478
      7.02973      0.36242      3.33750         0.026529     -0.045074      0.003069
      7.86999      0.48511      4.45001        -0.016506      0.054831      0.012464
      8.66335     12.89615      4.81831         0.002726     -0.040912     -0.007017
      5.58261      1.72420      1.93979        -0.010460      0.006242     -0.012969
      4.39329      2.45215      2.04284         0.013364     -0.011354      0.041755
      3.75272      2.86613      0.87788        -0.002177      0.002101     -0.021235
      4.27948      2.51674     13.09224        -0.007652      0.002777      0.028949
      5.46400      1.78506     13.01327         0.000646     -0.004641     -0.034569
      6.13475      1.41260      0.69507         0.012741     -0.015350      0.046167
     12.06098      6.85583     10.93463        -0.013092      0.015093     -0.012952
      3.39818      8.48630      1.81319         0.014511      0.001226     -0.012780
      6.18589      2.12660      8.82687         0.021113      0.008407      0.013191
      8.40317      7.41418     12.34381        -0.009566     -0.020429      0.005082
     13.38751     13.00243      4.36202         0.031526      0.021670      0.013339
     12.28378      1.02748     10.89992        -0.027905     -0.005277     -0.005042
      6.71978      5.61739      4.88162        -0.009358      0.007692      0.002731
      3.76730      9.64379      9.45844         0.023003     -0.011972      0.003424
     12.04736      5.01938      7.32246         0.011810      0.004322     -0.001382
      9.31024     10.56521      4.64137        -0.016694      0.000707     -0.000323
      3.78462     11.07902      6.69292        -0.008349     -0.046659     -0.006284
     12.17495      4.84231     12.09948        -0.009977      0.022330     -0.014445
     12.53175      8.95771     10.05316         0.027904     -0.098994      0.076373
      3.09810      6.23797      2.42203        -0.021984      0.076334     -0.065108
      3.32357     10.48819      0.58093         0.002142     -0.038858      0.032413
     12.25483     11.44122     12.60980         0.028249      0.005029      0.015171
      7.76325      1.02302     10.17822        -0.047449      0.048566     -0.024820
      4.79814      3.80378      7.96735         0.040706     -0.025189      0.027393
      9.75900      5.71204     13.26533        -0.038320      0.038648     -0.020947
      6.48635      8.39085     11.38066         0.039558     -0.028774      0.007398
     10.93618      2.76381      2.60957         0.015508      0.002167      0.001135
     11.94764     11.27084      5.01867         0.000466     -0.015151     -0.037777
      1.50211      1.26063      4.57574        -0.052411     -0.052873      0.044246
     10.35020     13.28699     10.27686         0.033525      0.001434     -0.019318
      2.25460      3.69246     11.01659         0.018468      0.001665     -0.016005
      1.23333      0.98801     10.83830         0.020409      0.006266      0.005201
      4.71039      4.41462      5.10609        -0.032956     -0.063616     -0.028175
      8.18114      7.43049      4.85555        -0.033183     -0.016384      0.009116
      2.02809      8.07629      9.13300        -0.001809     -0.005788      0.003161
      5.93904     10.57613      9.36311         0.031859      0.068596      0.032026
      6.20125      1.43399      3.14428         0.000159      0.006348     -0.017190
     10.52278      5.64444      8.99202        -0.017439      0.019917     -0.014401
     13.05780      4.89101      5.19975         0.051131     -0.044648     -0.051440
      8.77742     10.86746      6.90881        -0.032620      0.040264      0.044390
     10.24363      9.67742      2.69133         0.021208     -0.022749     -0.008213
      1.35047      9.88218     11.89446         0.016264     -0.009530      0.017061
      1.04165      5.26815      0.45187        -0.016247      0.004563     -0.017176
      5.22790     10.35520      2.38585        -0.002220     -0.006357     -0.005065
      5.38491     11.61397      4.51683         0.003775      0.010586      0.025174
      2.21759      9.19562      6.16689         0.010481      0.010948     -0.000238
      2.07268      7.92545      4.03763         0.005716      0.001731     -0.023319
      6.49759     11.54760      6.67129        -0.000379     -0.022633     -0.008379
      7.51972      0.06914      7.70647         0.004126      0.002480      0.006979
      3.60795      1.70703      8.49367         0.010051      0.012605      0.009975
      2.57998     13.13040      7.46211         0.002786      0.000118      0.001002
      5.37083      6.16835      9.67414        -0.003513      0.008778     -0.007860
      8.93682      3.27085     11.84916         0.001257      0.000748      0.007234
     10.28876      7.69520      0.75554        -0.000550      0.019638     -0.012646
     12.03250      9.43037      0.82335         0.004145      0.023207     -0.016859
     10.14486     11.45505     11.01529         0.011243     -0.016468      0.009979
      8.40472      9.71198     10.91446         0.001286     -0.023563      0.007520
      1.24750     11.84588      0.07187         0.005341     -0.003943     -0.008567
      1.81093     12.53021      2.39178         0.004862      0.001241      0.009601
     11.07583     13.05996      3.21841        -0.002292      0.005503      0.018953
     10.51522     12.27535      0.94623         0.007677      0.002084     -0.002671
      1.47622      1.81734      7.60497         0.011175      0.008868      0.024659
     10.92436     12.20299      7.67574        -0.003582     -0.013235     -0.026225
      9.80735      1.08446     11.93457         0.003284     -0.004386     -0.009714
      9.16252      1.88982      0.70732        -0.005785     -0.002148      0.001102
     13.28715      2.67873      1.63869         0.001733      0.004547      0.017618
      0.48745      1.82462     12.88082         0.002455     -0.002360     -0.004030
      8.97231      4.06408      1.17330         0.015924     -0.006587     -0.000600
      7.05734      5.23922      2.21724        -0.000728     -0.001398      0.009212
      8.49729      4.12503      6.11634        -0.021351      0.013366     -0.009996
     10.39678      2.89028      5.06298        -0.008585      0.009943     -0.016111
      7.26632      9.08590      7.19841         0.003755      0.022090      0.014669
      3.14752      6.13483      7.15148        -0.008851     -0.021165     -0.014133
      1.12331     10.11762      9.26151        -0.003260     -0.017857     -0.006763
     13.43018     12.11076      9.90614        -0.006270     -0.001071     -0.007336
      3.59273      0.30180     11.54059        -0.003017      0.018363      0.003859
      4.76088     11.65407     11.00424        -0.008397      0.006691      0.005109
     13.22938      3.34048     11.20910         0.016235      0.017448     -0.043515
     11.51123      3.40380      9.41280        -0.004169      0.003451     -0.005482
      1.17813      4.99159      6.91322         0.005165      0.000293     -0.010851
      2.91189      4.38282      8.56887         0.002960     -0.004154     -0.000912
     11.82863      7.27764      3.69981         0.002339     -0.023898      0.022896
      9.73616      8.40641      8.19653        -0.003783      0.024014     -0.022017
      7.80093     10.63605      2.41866        -0.011068     -0.010344     -0.011935
      6.37168     12.53318      1.69590         0.013320     -0.025629     -0.005998
      7.85524      1.42182      5.00323         0.008276      0.005745      0.007220
      9.29479     12.98818      5.69967        -0.007536      0.022287      0.009460
      4.00393      2.69698      3.03212        -0.002719      0.007092      0.001124
      2.83204      3.44721      0.95283         0.009720      0.003704      0.020045
      5.88297      1.51041     12.04510         0.008212     -0.005406     -0.000902
      7.07157      0.86214      0.62004         0.001573     -0.003393     -0.017954
     11.27591      6.60600     10.32515        -0.008594     -0.014815     -0.001660
      3.76136      2.84529     12.19271         0.006715     -0.012002      0.011282
 -----------------------------------------------------------------------------------
    total drift:                               -0.042001     -0.072761      0.038005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.5009601179 eV

  energy  without entropy=    -1428.5507218692  energy(sigma->0) =    -1428.51754737
 
 d Force = 0.2045591E-03[-0.194E-04, 0.429E-03]  d Energy = 0.2022217E-03 0.234E-05
 d Force =-0.1074649E+00[-0.109E+00,-0.106E+00]  d Ewald  =-0.1074651E+00 0.192E-06


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




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




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




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



 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.6049793E-03  (-0.7295868E-01)
 number of electron     692.0000058 magnetization 
 augmentation part       29.5182619 magnetization 

  free energy =  -0.142850156650E+04  energy without entropy=  -0.142855163055E+04


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




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



 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.1534676E-02  (-0.2055060E-02)
 number of electron     692.0000058 magnetization 
 augmentation part       29.5179902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9257
  0.9257

  free energy =  -0.142850310118E+04  energy without entropy=  -0.142855283871E+04


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




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



 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.1689728E-03  (-0.6647575E-04)
 number of electron     692.0000058 magnetization 
 augmentation part       29.5186424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3170
  1.0176  1.6163

  free energy =  -0.142850293220E+04  energy without entropy=  -0.142855283715E+04


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




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



 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.1711663E-04  (-0.3764074E-04)
 number of electron     692.0000058 magnetization 
 augmentation part       29.5186790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2574
  2.0844  0.8438  0.8438

  free energy =  -0.142850291509E+04  energy without entropy=  -0.142855266627E+04


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




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



 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.7730050E-06  (-0.7653374E-05)
 number of electron     692.0000058 magnetization 
 augmentation part       29.5186790 magnetization 

  free energy =  -0.142850291586E+04  energy without entropy=  -0.142855278473E+04


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7089  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -57.1214       2 -55.2082       3 -55.2281       4 -57.1473       5 -55.0731
       6 -55.2745       7 -55.2890       8 -55.1755       9 -57.2126      10 -57.2340
      11 -55.3203      12 -54.4039      13 -54.2872      14 -55.8374      15 -54.3414
      16 -54.4584      17 -55.6536      18 -54.2351      19 -54.3351      20 -55.3773
      21 -54.3907      22 -54.2274      23 -57.4018      24 -55.5090      25 -55.5049
      26 -57.4422      27 -55.4113      28 -55.5163      29 -55.4821      30 -55.3327
      31 -57.3834      32 -57.4287      33 -55.3059      34 -54.1054      35 -54.0610
      36 -55.4205      37 -53.8690      38 -54.1307      39 -55.5686      40 -54.1351
      41 -54.3001      42 -55.2463      43 -54.2603      44 -54.1214      45 -57.2890
      46 -55.3162      47 -55.3973      48 -57.2879      49 -55.2664      50 -55.4694
      51 -55.2379      52 -55.1846      53 -56.9313      54 -57.4809      55 -55.3623
      56 -54.1965      57 -54.2845      58 -55.6906      59 -54.1678      60 -54.2622
      61 -55.9679      62 -54.3720      63 -54.5449      64 -55.3872      65 -54.6537
      66 -54.4968      67 -57.1996      68 -55.3746      69 -55.3764      70 -57.2685
      71 -55.2190      72 -55.3225      73 -55.3664      74 -55.2980      75 -57.3082
      76 -57.1616      77 -55.2930      78 -54.1572      79 -54.2145      80 -55.7394
      81 -54.1226      82 -54.1726      83 -56.4368      84 -55.0197      85 -55.0202
      86 -56.0351      87 -55.1679      88 -54.6079      89 -57.8614      90 -55.5912
      91 -55.5980      92 -57.7073      93 -55.4042      94 -55.4324      95 -55.4154
      96 -55.3922      97 -57.3378      98 -57.2856      99 -55.4388     100 -54.5350
     101 -54.4215     102 -55.8483     103 -54.3033     104 -54.5117     105 -55.4450
     106 -53.7747     107 -53.8372     108 -53.6402     109 -53.9672     110 -54.0330
     111 -70.2492     112 -70.5938     113 -70.8916     114 -70.8548     115 -70.6768
     116 -70.5578     117 -70.5828     118 -70.6863     119 -71.1751     120 -70.7827
     121 -77.2423     122 -75.8209     123 -75.7986     124 -75.9209     125 -75.9771
     126 -76.8551     127 -76.0821     128 -76.1704     129 -76.1320     130 -76.1381
     131 -77.2991     132 -76.0704     133 -75.9311     134 -75.5176     135 -75.7402
     136 -77.1799     137 -75.8297     138 -76.0084     139 -75.9963     140 -75.8692
     141 -77.1045     142 -76.6783     143 -76.4260     144 -76.0492     145 -75.9713
     146 -37.9375     147 -38.0899     148 -37.5919     149 -37.6052     150 -37.7245
     151 -37.7379     152 -37.4626     153 -37.4849     154 -37.7320     155 -37.6293
     156 -38.3926     157 -38.1996     158 -37.2684     159 -37.4063     160 -36.9453
     161 -37.2735     162 -37.3233     163 -37.4072     164 -37.5691     165 -37.4272
     166 -38.2765     167 -38.1018     168 -37.2340     169 -37.7037     170 -37.3980
     171 -37.4221     172 -37.6105     173 -37.7088     174 -38.0228     175 -37.8523
     176 -38.1623     177 -38.2502     178 -37.2558     179 -37.6592     180 -37.3535
     181 -37.1816     182 -37.8507     183 -38.0999     184 -38.1715     185 -37.7354
     186 -38.3134     187 -38.3462     188 -37.6876     189 -37.7257     190 -37.5846
     191 -37.7978     192 -36.8667     193 -37.0254     194 -37.3256     195 -37.5613
     196 -39.8370     197 -36.8010
 
 
 
 E-fermi :  -0.3773     XC(G=0):  -7.3697     alpha+bet : -6.2189


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9635      2.00000
      2     -22.6645      2.00000
      3     -22.6600      2.00000
      4     -22.6324      2.00000
      5     -22.6193      2.00000
      6     -22.5657      2.00000
      7     -22.5170      2.00000
      8     -22.5100      2.00000
      9     -22.4380      2.00000
     10     -22.4267      2.00000
     11     -22.3872      2.00000
     12     -22.3835      2.00000
     13     -22.3328      2.00000
     14     -22.2858      2.00000
     15     -22.2160      2.00000
     16     -22.0923      2.00000
     17     -22.0769      2.00000
     18     -21.9551      2.00000
     19     -21.9189      2.00000
     20     -21.8791      2.00000
     21     -21.8566      2.00000
     22     -21.8373      2.00000
     23     -21.7829      2.00000
     24     -21.7325      2.00000
     25     -21.4752      2.00000
     26     -20.2469      2.00000
     27     -19.9517      2.00000
     28     -19.8815      2.00000
     29     -19.8477      2.00000
     30     -19.7660      2.00000
     31     -19.7294      2.00000
     32     -19.7239      2.00000
     33     -19.6924      2.00000
     34     -19.6493      2.00000
     35     -19.3694      2.00000
     36     -18.1368      2.00000
     37     -18.0941      2.00000
     38     -17.9624      2.00000
     39     -17.9259      2.00000
     40     -17.7368      2.00000
     41     -17.2580      2.00000
     42     -17.1190      2.00000
     43     -17.1004      2.00000
     44     -16.9535      2.00000
     45     -16.8868      2.00000
     46     -16.8303      2.00000
     47     -16.7487      2.00000
     48     -16.6737      2.00000
     49     -16.5788      2.00000
     50     -16.3778      2.00000
     51     -15.9999      2.00000
     52     -15.9391      2.00000
     53     -15.8469      2.00000
     54     -15.7378      2.00000
     55     -15.6029      2.00000
     56     -15.3476      2.00000
     57     -15.2458      2.00000
     58     -15.2446      2.00000
     59     -15.0651      2.00000
     60     -14.9919      2.00000
     61     -14.9732      2.00000
     62     -14.7629      2.00000
     63     -14.7277      2.00000
     64     -14.7051      2.00000
     65     -14.4080      2.00000
     66     -14.3067      2.00000
     67     -14.2814      2.00000
     68     -14.2013      2.00000
     69     -14.1770      2.00000
     70     -14.1565      2.00000
     71     -14.0664      2.00000
     72     -14.0190      2.00000
     73     -13.9753      2.00000
     74     -13.9506      2.00000
     75     -13.9134      2.00000
     76     -13.8554      2.00000
     77     -13.6897      2.00000
     78     -13.6179      2.00000
     79     -13.4700      2.00000
     80     -13.3628      2.00000
     81     -13.0254      2.00000
     82     -12.9023      2.00000
     83     -12.8614      2.00000
     84     -12.7739      2.00000
     85     -12.6441      2.00000
     86     -12.5520      2.00000
     87     -12.5389      2.00000
     88     -12.4861      2.00000
     89     -12.4257      2.00000
     90     -12.2657      2.00000
     91     -12.1506      2.00000
     92     -11.9799      2.00000
     93     -11.9572      2.00000
     94     -11.7237      2.00000
     95     -11.6986      2.00000
     96     -11.6039      2.00000
     97     -11.4386      2.00000
     98     -11.4293      2.00000
     99     -11.2957      2.00000
    100     -11.1977      2.00000
    101     -11.1558      2.00000
    102     -11.0523      2.00000
    103     -11.0236      2.00000
    104     -10.9780      2.00000
    105     -10.9520      2.00000
    106     -10.8809      2.00000
    107     -10.8186      2.00000
    108     -10.6680      2.00000
    109     -10.6320      2.00000
    110     -10.5496      2.00000
    111     -10.5250      2.00000
    112     -10.5114      2.00000
    113     -10.4003      2.00000
    114     -10.3587      2.00000
    115     -10.3129      2.00000
    116     -10.2521      2.00000
    117     -10.2453      2.00000
    118     -10.1840      2.00000
    119     -10.1645      2.00000
    120     -10.0843      2.00000
    121     -10.0325      2.00000
    122      -9.9870      2.00000
    123      -9.8997      2.00000
    124      -9.7786      2.00000
    125      -9.6928      2.00000
    126      -9.5475      2.00000
    127      -9.4472      2.00000
    128      -9.3990      2.00000
    129      -9.3045      2.00000
    130      -9.1995      2.00000
    131      -9.1554      2.00000
    132      -9.0961      2.00000
    133      -9.0735      2.00000
    134      -9.0224      2.00000
    135      -8.9323      2.00000
    136      -8.8378      2.00000
    137      -8.7990      2.00000
    138      -8.7811      2.00000
    139      -8.7707      2.00000
    140      -8.6859      2.00000
    141      -8.6765      2.00000
    142      -8.4491      2.00000
    143      -8.3831      2.00000
    144      -8.3294      2.00000
    145      -8.2634      2.00000
    146      -8.1198      2.00000
    147      -8.0843      2.00000
    148      -8.0614      2.00000
    149      -7.9919      2.00000
    150      -7.8879      2.00000
    151      -7.8439      2.00000
    152      -7.8280      2.00000
    153      -7.7792      2.00000
    154      -7.7710      2.00000
    155      -7.6957      2.00000
    156      -7.6533      2.00000
    157      -7.6106      2.00000
    158      -7.5534      2.00000
    159      -7.5078      2.00000
    160      -7.4066      2.00000
    161      -7.3685      2.00000
    162      -7.3261      2.00000
    163      -7.2766      2.00000
    164      -7.1943      2.00000
    165      -7.1741      2.00000
    166      -7.1370      2.00000
    167      -7.1220      2.00000
    168      -7.1023      2.00000
    169      -7.0948      2.00000
    170      -7.0769      2.00000
    171      -7.0337      2.00000
    172      -7.0136      2.00000
    173      -6.9976      2.00000
    174      -6.9876      2.00000
    175      -6.9454      2.00000
    176      -6.9144      2.00000
    177      -6.8925      2.00000
    178      -6.8682      2.00000
    179      -6.8362      2.00000
    180      -6.8038      2.00000
    181      -6.7911      2.00000
    182      -6.7745      2.00000
    183      -6.7283      2.00000
    184      -6.7185      2.00000
    185      -6.6653      2.00000
    186      -6.6607      2.00000
    187      -6.6384      2.00000
    188      -6.6140      2.00000
    189      -6.5666      2.00000
    190      -6.5500      2.00000
    191      -6.4966      2.00000
    192      -6.4549      2.00000
    193      -6.4371      2.00000
    194      -6.4169      2.00000
    195      -6.3769      2.00000
    196      -6.3571      2.00000
    197      -6.3538      2.00000
    198      -6.3326      2.00000
    199      -6.3125      2.00000
    200      -6.2717      2.00000
    201      -6.2466      2.00000
    202      -6.2061      2.00000
    203      -6.1745      2.00000
    204      -6.1596      2.00000
    205      -6.1255      2.00000
    206      -6.1028      2.00000
    207      -6.0831      2.00000
    208      -6.0755      2.00000
    209      -6.0284      2.00000
    210      -6.0109      2.00000
    211      -5.9837      2.00000
    212      -5.9723      2.00000
    213      -5.9293      2.00000
    214      -5.9235      2.00000
    215      -5.8955      2.00000
    216      -5.8827      2.00000
    217      -5.8670      2.00000
    218      -5.8449      2.00000
    219      -5.8300      2.00000
    220      -5.8038      2.00000
    221      -5.7747      2.00000
    222      -5.7458      2.00000
    223      -5.7347      2.00000
    224      -5.6896      2.00000
    225      -5.6693      2.00000
    226      -5.6588      2.00000
    227      -5.6157      2.00000
    228      -5.5939      2.00000
    229      -5.5528      2.00000
    230      -5.5308      2.00000
    231      -5.5105      2.00000
    232      -5.4970      2.00000
    233      -5.4923      2.00000
    234      -5.4409      2.00000
    235      -5.4291      2.00000
    236      -5.3739      2.00000
    237      -5.3553      2.00000
    238      -5.3317      2.00000
    239      -5.3061      2.00000
    240      -5.2848      2.00000
    241      -5.2631      2.00000
    242      -5.2345      2.00000
    243      -5.2154      2.00000
    244      -5.1844      2.00000
    245      -5.1643      2.00000
    246      -5.1547      2.00000
    247      -5.0964      2.00000
    248      -5.0773      2.00000
    249      -5.0720      2.00000
    250      -5.0508      2.00000
    251      -5.0338      2.00000
    252      -4.9873      2.00000
    253      -4.9539      2.00000
    254      -4.9435      2.00000
    255      -4.9159      2.00000
    256      -4.8951      2.00000
    257      -4.8294      2.00000
    258      -4.8161      2.00000
    259      -4.7969      2.00000
    260      -4.7620      2.00000
    261      -4.7456      2.00000
    262      -4.7141      2.00000
    263      -4.6717      2.00000
    264      -4.6207      2.00000
    265      -4.6066      2.00000
    266      -4.5408      2.00000
    267      -4.4691      2.00000
    268      -4.3790      2.00000
    269      -4.3179      2.00000
    270      -4.2959      2.00000
    271      -4.2728      2.00000
    272      -4.1271      2.00000
    273      -4.1226      2.00000
    274      -4.0915      2.00000
    275      -4.0600      2.00000
    276      -3.9692      2.00000
    277      -3.9680      2.00000
    278      -3.8491      2.00000
    279      -3.7929      2.00000
    280      -3.6860      2.00000
    281      -3.5911      2.00000
    282      -3.5500      2.00000
    283      -3.4309      2.00000
    284      -3.4247      2.00000
    285      -3.4019      2.00000
    286      -3.3838      2.00000
    287      -3.2462      2.00000
    288      -3.1146      2.00000
    289      -3.0402      2.00000
    290      -2.9648      2.00000
    291      -2.9099      2.00000
    292      -2.8849      2.00000
    293      -2.8545      2.00000
    294      -2.8492      2.00000
    295      -2.8271      2.00000
    296      -2.7922      2.00000
    297      -2.7627      2.00000
    298      -2.7323      2.00000
    299      -2.7197      2.00000
    300      -2.6608      2.00000
    301      -2.6149      2.00000
    302      -2.6041      2.00000
    303      -2.5795      2.00000
    304      -2.5362      2.00000
    305      -2.4921      2.00000
    306      -2.4716      2.00000
    307      -2.4522      2.00000
    308      -2.3679      2.00000
    309      -2.3526      2.00000
    310      -2.3484      2.00000
    311      -2.3325      2.00000
    312      -2.2965      2.00000
    313      -2.2783      2.00000
    314      -2.2649      2.00000
    315      -2.2109      2.00000
    316      -2.1951      2.00000
    317      -2.1624      2.00000
    318      -2.0566      2.00000
    319      -1.9682      2.00000
    320      -1.9170      2.00000
    321      -1.8815      2.00000
    322      -1.8392      2.00000
    323      -1.8289      2.00000
    324      -1.7974      2.00000
    325      -1.7862      2.00000
    326      -1.7687      2.00000
    327      -1.7510      2.00000
    328      -1.7217      2.00000
    329      -1.6706      2.00000
    330      -1.6257      2.00000
    331      -1.6190      2.00000
    332      -1.5463      2.00000
    333      -1.5311      2.00000
    334      -1.4847      2.00000
    335      -1.4723      2.00000
    336      -1.4486      2.00000
    337      -1.4327      2.00000
    338      -1.3879      2.00000
    339      -1.3601      2.00000
    340      -1.2949      2.00000
    341      -1.1857      2.00000
    342      -0.8648      2.00305
    343      -0.6947      2.04736
    344      -0.6239      2.07090
    345      -0.5370      1.97934
    346      -0.5117      1.89936
    347       0.5088     -0.00000
    348       0.6132     -0.00000
    349       0.8064     -0.00000
    350       0.8695     -0.00000
    351       1.0445     -0.00000
    352       1.1700     -0.00000
    353       1.6225     -0.00000
    354       1.6511     -0.00000
    355       1.7985     -0.00000
    356       1.8203     -0.00000
    357       1.8669     -0.00000
    358       1.9393     -0.00000
    359       1.9568     -0.00000
    360       2.1358     -0.00000
    361       2.2040     -0.00000
    362       2.7037     -0.00000
    363       2.9418     -0.00000
    364       3.0395     -0.00000
    365       3.0556     -0.00000
    366       3.1014     -0.00000
    367       3.1933     -0.00000
    368       3.2243     -0.00000
    369       3.2484     -0.00000
    370       3.3300     -0.00000
    371       3.3403     -0.00000
    372       3.3836     -0.00000
    373       3.4085     -0.00000
    374       3.5062     -0.00000
    375       3.5722     -0.00000
    376       3.5776     -0.00000
    377       3.6166     -0.00000
    378       3.6358     -0.00000
    379       3.7168     -0.00000
    380       3.8051     -0.00000
    381       3.8416     -0.00000
    382       4.0156     -0.00000
    383       4.0947     -0.00000
    384       4.2010     -0.00000
    385       4.4249     -0.00000
    386       4.5858     -0.00000
    387       4.6290     -0.00000
    388       4.6637     -0.00000
    389       4.6829     -0.00000
    390       4.6960     -0.00000
    391       4.7536     -0.00000
    392       4.7911     -0.00000
    393       4.8304     -0.00000
    394       4.8519     -0.00000
    395       4.9005     -0.00000
    396       4.9643      0.00000
    397       4.9852      0.00000
    398       5.0157      0.00000
    399       5.0378      0.00000
    400       5.0628      0.00000
    401       5.0773      0.00000
    402       5.1200      0.00000
    403       5.1278      0.00000
    404       5.1626      0.00000
    405       5.2541      0.00000
    406       5.2758      0.00000
    407       5.4040      0.00000
    408       5.4464      0.00000
    409       5.5007      0.00000
    410       5.5655      0.00000
    411       5.6358      0.00000
    412       5.7019      0.00000
    413       5.7376      0.00000
    414       5.8330      0.00000
    415       5.9098      0.00000
    416       5.9783      0.00000
    417       6.0194      0.00000
    418       6.1148      0.00000
    419       6.1780      0.00000
    420       6.2083      0.00000
    421       6.2485      0.00000
    422       6.3107      0.00000
    423       6.3586      0.00000
    424       6.3933      0.00000
    425       6.3994      0.00000
    426       6.4648      0.00000
    427       6.5441      0.00000
    428       6.6008      0.00000
    429       6.6274      0.00000
    430       6.7056      0.00000
    431       6.7370      0.00000
    432       6.7530      0.00000
    433       6.7667      0.00000
    434       6.8164      0.00000
    435       6.8273      0.00000
    436       6.8849      0.00000
    437       6.9158      0.00000
    438       6.9480      0.00000
    439       6.9672      0.00000
    440       7.0327      0.00000
    441       7.0388      0.00000
    442       7.0653      0.00000
    443       7.1122      0.00000
    444       7.1672      0.00000
    445       7.1764      0.00000
    446       7.2119      0.00000
    447       7.2590      0.00000
    448       7.2808      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
 10.143  13.487  -0.001  -0.002  -0.003   0.004   0.007   0.011
 13.487  17.932  -0.001  -0.003  -0.005   0.006   0.009   0.015
 -0.001  -0.001  -4.303   0.005  -0.003   8.420  -0.008   0.004
 -0.002  -0.003   0.005  -4.289   0.002  -0.008   8.398  -0.004
 -0.003  -0.005  -0.003   0.002  -4.288   0.004  -0.004   8.394
  0.004   0.006   8.420  -0.008   0.004 -18.608   0.013  -0.004
  0.007   0.009  -0.008   8.398  -0.004   0.013 -18.575   0.011
  0.011   0.015   0.004  -0.004   8.394  -0.004   0.011 -18.566
 total augmentation occupancy for first ion, spin component:           1
  9.155  -4.375  -0.451  -0.026  -0.315  -0.105  -0.003  -0.070
 -4.375   2.242   0.286   0.049   0.241   0.067   0.002   0.046
 -0.451   0.286   1.887  -0.202   0.248   0.204  -0.039   0.035
 -0.026   0.049  -0.202   1.400   0.208  -0.040   0.119   0.027
 -0.315   0.241   0.248   0.208   1.533   0.035   0.027   0.131
 -0.105   0.067   0.204  -0.040   0.035   0.026  -0.007   0.006
 -0.003   0.002  -0.039   0.119   0.027  -0.007   0.011   0.003
 -0.070   0.046   0.035   0.027   0.131   0.006   0.003   0.013


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   900.29908   900.29908   900.29908
  Ewald   -3799.93398    80.61839 -2992.54141  -178.76101  2245.90506  1110.38404
  Hartree  6006.48081  9651.33936  6509.22162  -309.20625  1152.51356   204.73856
  E(xc)   -2772.89423 -2774.79827 -2772.57972     1.02067     5.69278     4.85628
  Local  -10841.24612-18458.22359-12209.53396   515.52452 -3329.12739 -1236.22995
  n-local -1260.32565 -1259.29996 -1258.42890    -8.25066    -0.29623    -5.11267
  augment   137.04865   139.30455   140.78241    -0.37282     2.33355     0.26009
  Kinetic 11611.45505 11706.89442 11666.14317   -17.32746   -75.68065   -74.69775
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -19.1163866    -13.8660222    -16.6376973      2.6269934      1.3406884      4.1985913
  in kB      -12.5298195     -9.0884726    -10.9051647      1.7218606      0.8787531      2.7519632
  external PRESSURE =     -10.8411523 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2444.40
      direct lattice vectors                 reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210 -0.033676850     0.000000000  0.074235440  0.000185589
     0.000000000 -0.033676850 13.470739210     0.000000000  0.000185589  0.074235440

  length of vectors
    13.470739210 13.470781306 13.470781306     0.074234976  0.074235672  0.074235672


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.481E+02 -.131E+02 -.762E+02   0.516E+02 0.142E+02 0.785E+02   -.356E+01 -.115E+01 -.225E+01   -.742E-03 0.199E-02 -.132E-02
   -.558E+02 0.698E+02 -.960E+02   0.563E+02 -.705E+02 0.966E+02   -.522E+00 0.643E+00 -.579E+00   -.112E-02 0.188E-02 -.129E-02
   -.523E+02 -.257E+02 -.184E+02   0.529E+02 0.267E+02 0.181E+02   -.636E+00 -.108E+01 0.213E+00   -.176E-02 0.225E-03 -.571E-03
   -.299E+02 -.332E+01 -.346E+01   0.335E+02 0.410E+01 0.614E+01   -.357E+01 -.831E+00 -.264E+01   -.901E-03 -.399E-03 0.158E-02
   -.552E+02 -.771E+02 -.450E+01   0.554E+02 0.805E+02 0.284E+01   -.188E+00 -.339E+01 0.165E+01   -.188E-02 -.173E-02 -.705E-03
   -.592E+02 -.841E+01 0.236E+01   0.587E+02 0.890E+01 -.349E+01   0.531E+00 -.480E+00 0.112E+01   -.145E-02 -.131E-02 -.207E-02
   -.395E+02 0.109E+03 -.435E+02   0.391E+02 -.110E+03 0.433E+02   0.467E+00 0.110E+01 0.270E+00   -.146E-02 0.556E-03 -.261E-02
   -.350E+02 0.149E+03 -.125E+03   0.347E+02 -.152E+03 0.126E+03   0.274E+00 0.295E+01 -.117E+01   -.836E-03 0.331E-02 -.221E-02
   -.959E+01 0.701E+02 0.270E+02   0.705E+01 -.709E+02 -.305E+02   0.252E+01 0.799E+00 0.346E+01   -.943E-03 0.255E-03 -.322E-02
   -.442E+02 0.220E+02 0.223E+02   0.413E+02 -.240E+02 -.251E+02   0.290E+01 0.193E+01 0.286E+01   -.104E-02 -.193E-02 -.280E-02
   -.334E+02 0.230E+02 0.705E+01   0.347E+02 -.205E+02 -.145E+01   -.133E+01 -.250E+01 -.556E+01   -.524E-03 -.208E-02 -.271E-02
   -.974E+02 -.439E+02 0.116E+03   0.989E+02 0.446E+02 -.117E+03   -.153E+01 -.698E+00 0.127E+01   0.131E-02 -.101E-02 -.161E-02
   -.608E+02 -.905E+02 0.919E+02   0.628E+02 0.920E+02 -.924E+02   -.196E+01 -.147E+01 0.614E+00   0.599E-03 -.693E-03 0.525E-03
   0.360E+02 -.251E+01 0.102E+03   -.361E+02 -.722E+00 -.108E+03   0.110E+00 0.321E+01 0.674E+01   -.883E-03 0.562E-03 0.479E-02
   0.147E+03 0.618E+02 -.587E+01   -.149E+03 -.624E+02 0.694E+01   0.134E+01 0.626E+00 -.104E+01   -.169E-02 -.951E-03 0.257E-02
   0.129E+03 0.100E+03 0.428E+01   -.130E+03 -.101E+03 -.430E+01   0.147E+01 0.908E+00 -.126E-01   -.158E-02 -.192E-02 0.295E-03
   -.134E+02 -.720E+02 0.701E+02   0.171E+02 0.786E+02 -.684E+02   -.362E+01 -.655E+01 -.167E+01   -.200E-02 -.169E-02 0.271E-02
   -.103E+03 0.108E+02 0.627E+02   0.105E+03 -.124E+02 -.630E+02   -.196E+01 0.163E+01 0.286E+00   0.107E-02 -.108E-02 0.256E-02
   -.140E+03 -.167E+02 0.240E+02   0.142E+03 0.163E+02 -.244E+02   -.225E+01 0.416E+00 0.332E+00   0.194E-02 0.242E-05 0.209E-02
   -.250E+02 -.197E+01 0.376E+02   0.225E+02 -.342E+01 -.408E+02   0.253E+01 0.537E+01 0.314E+01   0.328E-04 0.189E-02 0.240E-02
   0.630E+02 -.840E+02 0.128E+02   -.644E+02 0.848E+02 -.121E+02   0.144E+01 -.837E+00 -.731E+00   -.329E-02 0.143E-02 0.223E-02
   0.925E+02 -.595E+02 0.642E+02   -.945E+02 0.595E+02 -.642E+02   0.199E+01 -.598E-01 0.722E-01   -.374E-02 0.110E-02 0.273E-02
   -.344E+02 -.167E+02 -.260E+02   0.353E+02 0.202E+02 0.283E+02   -.920E+00 -.352E+01 -.233E+01   0.211E-03 0.514E-03 -.140E-03
   -.426E+02 0.285E+02 -.470E+02   0.436E+02 -.285E+02 0.479E+02   -.962E+00 -.329E-01 -.928E+00   0.492E-03 -.239E-03 -.954E-03
   0.346E+02 -.471E+02 -.111E+02   -.351E+02 0.482E+02 0.114E+02   0.474E+00 -.110E+01 -.336E+00   0.529E-03 -.117E-03 -.932E-03
   -.290E+02 -.316E+02 -.216E+02   0.306E+02 0.346E+02 0.246E+02   -.154E+01 -.297E+01 -.296E+01   0.675E-03 0.128E-03 0.436E-03
   0.107E+03 -.654E+02 -.190E+01   -.109E+03 0.672E+02 0.608E+00   0.232E+01 -.179E+01 0.129E+01   0.128E-02 0.299E-03 0.425E-04
   0.986E+02 -.190E+02 -.290E+02   -.995E+02 0.190E+02 0.283E+02   0.905E+00 0.183E-01 0.777E+00   0.151E-02 0.209E-02 0.539E-03
   0.295E+02 0.529E+02 -.664E+02   -.291E+02 -.542E+02 0.663E+02   -.393E+00 0.127E+01 0.125E+00   0.984E-03 0.225E-02 0.875E-04
   -.476E+02 0.836E+02 -.784E+02   0.501E+02 -.858E+02 0.801E+02   -.248E+01 0.215E+01 -.168E+01   0.230E-03 0.997E-03 -.109E-02
   0.832E+02 0.258E+02 -.422E+02   -.853E+02 -.288E+02 0.397E+02   0.205E+01 0.297E+01 0.248E+01   -.225E-03 0.482E-02 -.400E-03
   0.652E+02 0.178E+02 -.502E+02   -.665E+02 -.216E+02 0.485E+02   0.126E+01 0.374E+01 0.172E+01   0.348E-02 0.216E-02 0.167E-02
   0.789E+02 -.562E+02 -.586E+02   -.747E+02 0.617E+02 0.595E+02   -.420E+01 -.549E+01 -.860E+00   0.193E-02 0.286E-02 -.856E-03
   0.264E+02 0.600E+02 -.142E+03   -.260E+02 -.614E+02 0.145E+03   -.420E+00 0.133E+01 -.253E+01   -.479E-03 0.451E-02 -.381E-02
   -.406E+02 0.538E+02 -.126E+03   0.417E+02 -.542E+02 0.127E+03   -.107E+01 0.469E+00 -.150E+01   -.302E-02 0.197E-02 -.471E-02
   0.708E+02 0.119E+02 -.309E+01   -.762E+02 -.166E+02 0.288E+01   0.541E+01 0.470E+01 0.235E+00   -.708E-03 -.173E-02 -.125E-02
   0.117E+03 -.875E+02 0.777E+02   -.117E+03 0.901E+02 -.799E+02   0.632E+00 -.259E+01 0.215E+01   0.211E-02 -.378E-02 0.299E-02
   0.135E+03 -.805E+02 0.654E+02   -.136E+03 0.815E+02 -.675E+02   0.108E+01 -.965E+00 0.207E+01   0.443E-02 -.112E-02 0.339E-02
   -.424E+02 -.104E+02 -.545E+02   0.441E+02 0.126E+02 0.609E+02   -.169E+01 -.224E+01 -.639E+01   -.193E-02 -.166E-02 -.439E-02
   -.163E+03 0.199E+01 0.332E+01   0.165E+03 -.263E+01 -.448E+01   -.205E+01 0.639E+00 0.114E+01   -.227E-02 0.100E-05 -.290E-02
   -.189E+03 -.183E+02 -.239E+02   0.191E+03 0.179E+02 0.240E+02   -.219E+01 0.368E+00 -.144E+00   -.212E-02 0.117E-02 -.257E-03
   -.762E+02 -.295E+02 0.208E+02   0.755E+02 0.286E+02 -.273E+02   0.690E+00 0.960E+00 0.650E+01   -.803E-03 0.101E-02 0.670E-03
   0.809E+02 -.507E+02 -.397E+02   -.823E+02 0.512E+02 0.404E+02   0.142E+01 -.503E+00 -.674E+00   0.632E-03 0.722E-03 -.412E-03
   0.130E+03 -.107E+02 -.147E+02   -.132E+03 0.109E+02 0.144E+02   0.213E+01 -.238E+00 0.282E+00   -.325E-03 -.855E-03 -.305E-02
   -.294E+02 -.764E+01 -.345E+02   0.292E+02 0.961E+01 0.384E+02   0.278E+00 -.198E+01 -.388E+01   -.216E-05 0.612E-03 -.696E-03
   0.480E+02 0.297E+02 0.814E+01   -.489E+02 -.300E+02 -.715E+01   0.813E+00 0.285E+00 -.974E+00   0.764E-03 0.680E-03 -.468E-03
   -.513E+02 -.609E+02 0.583E+02   0.519E+02 0.619E+02 -.579E+02   -.634E+00 -.101E+01 -.477E+00   0.100E-03 0.795E-03 -.667E-03
   -.406E+02 -.478E+02 0.123E+02   0.398E+02 0.485E+02 -.820E+01   0.743E+00 -.688E+00 -.409E+01   -.182E-02 0.569E-03 0.577E-03
   -.102E+03 -.787E+02 0.983E+02   0.104E+03 0.805E+02 -.984E+02   -.243E+01 -.188E+01 0.103E+00   -.621E-03 -.478E-03 0.864E-03
   -.193E+02 -.167E+02 0.917E+02   0.201E+02 0.166E+02 -.923E+02   -.778E+00 0.922E-01 0.594E+00   0.537E-03 -.684E-03 0.150E-02
   0.113E+03 0.449E+02 0.791E+02   -.114E+03 -.456E+02 -.794E+02   0.924E+00 0.699E+00 0.333E+00   0.137E-02 -.599E-03 0.115E-02
   0.138E+03 0.839E+02 0.267E+02   -.140E+03 -.862E+02 -.264E+02   0.258E+01 0.229E+01 -.244E+00   0.130E-02 0.331E-03 0.200E-02
   0.743E+02 0.295E+02 0.623E+02   -.731E+02 -.306E+02 -.660E+02   -.119E+01 0.116E+01 0.360E+01   0.209E-02 -.872E-03 0.616E-03
   -.177E+02 -.450E+02 0.118E+02   0.167E+02 0.483E+02 -.163E+02   0.100E+01 -.336E+01 0.452E+01   0.190E-02 -.128E-02 0.124E-02
   0.377E+02 -.161E+02 -.705E+02   -.395E+02 0.178E+02 0.762E+02   0.169E+01 -.171E+01 -.574E+01   0.112E-02 -.170E-02 -.153E-02
   0.160E+03 0.212E+02 0.450E+01   -.163E+03 -.219E+02 -.604E+01   0.245E+01 0.735E+00 0.153E+01   0.137E-02 -.181E-02 -.138E-02
   0.157E+03 0.155E+02 -.280E+02   -.158E+03 -.162E+02 0.278E+02   0.155E+01 0.609E+00 0.247E+00   0.171E-02 -.184E-03 0.924E-03
   -.161E+02 -.381E+02 -.248E+02   0.179E+02 0.363E+02 0.175E+02   -.173E+01 0.177E+01 0.729E+01   0.302E-03 0.121E-02 0.477E-02
   -.152E+03 -.868E+02 -.125E+03   0.153E+03 0.875E+02 0.126E+03   -.172E+01 -.715E+00 -.874E+00   -.336E-03 -.475E-03 0.139E-02
   -.144E+03 -.396E+02 -.998E+02   0.147E+03 0.394E+02 0.100E+03   -.229E+01 0.278E+00 -.333E+00   0.585E-03 -.143E-02 -.944E-03
   0.326E+01 -.257E+02 -.151E+02   -.931E+01 0.292E+02 0.175E+02   0.603E+01 -.345E+01 -.242E+01   0.412E-02 0.659E-03 -.357E-03
   0.359E+02 -.377E+02 0.105E+03   -.363E+02 0.383E+02 -.108E+03   0.462E+00 -.563E+00 0.262E+01   0.286E-02 0.160E-02 0.238E-02
   0.967E+02 -.622E+02 0.129E+03   -.976E+02 0.632E+02 -.130E+03   0.890E+00 -.933E+00 0.110E+01   0.351E-02 0.141E-02 0.166E-02
   0.306E+02 0.416E+02 0.478E+02   -.270E+02 -.456E+02 -.508E+02   -.365E+01 0.390E+01 0.305E+01   0.191E-02 0.163E-02 0.973E-03
   -.163E+02 0.504E+02 -.115E+03   0.162E+02 -.502E+02 0.116E+03   0.308E-01 -.216E+00 -.932E+00   0.148E-02 0.152E-02 -.127E-02
   -.755E+02 0.546E+02 -.950E+02   0.765E+02 -.555E+02 0.962E+02   -.959E+00 0.792E+00 -.114E+01   0.671E-03 0.209E-02 -.150E-02
   0.565E+02 -.836E+00 0.404E+02   -.582E+02 0.349E+01 -.377E+02   0.168E+01 -.270E+01 -.281E+01   0.224E-02 -.759E-03 -.952E-03
   0.828E+02 0.510E+02 0.430E+02   -.839E+02 -.515E+02 -.426E+02   0.109E+01 0.552E+00 -.402E+00   0.936E-03 -.116E-02 0.120E-03
   -.295E+02 -.227E+02 0.200E+02   0.297E+02 0.236E+02 -.194E+02   -.167E+00 -.983E+00 -.681E+00   0.267E-02 -.776E-03 -.440E-03
   0.395E+02 -.103E+02 0.209E+02   -.420E+02 0.121E+02 -.178E+02   0.243E+01 -.176E+01 -.307E+01   0.169E-02 -.169E-02 -.899E-03
   -.117E+03 -.446E+02 -.469E+01   0.119E+03 0.468E+02 0.463E+01   -.267E+01 -.214E+01 0.601E-01   0.323E-02 -.178E-03 0.867E-03
   -.795E+02 0.195E+02 -.186E+02   0.805E+02 -.193E+02 0.183E+02   -.107E+01 -.242E+00 0.357E+00   0.847E-03 -.345E-03 0.202E-02
   0.575E+02 0.923E+02 0.569E+00   -.581E+02 -.931E+02 -.130E+01   0.580E+00 0.782E+00 0.747E+00   -.134E-02 -.777E-03 0.211E-02
   0.139E+03 0.972E+02 0.389E+02   -.142E+03 -.990E+02 -.391E+02   0.240E+01 0.180E+01 0.206E+00   -.137E-02 -.135E-02 0.148E-02
   -.708E+01 0.752E+02 0.305E+01   0.952E+01 -.775E+02 -.575E+01   -.246E+01 0.226E+01 0.268E+01   -.171E-02 -.181E-03 0.202E-02
   -.528E+02 0.438E+02 -.433E+02   0.540E+02 -.467E+02 0.404E+02   -.119E+01 0.289E+01 0.295E+01   -.105E-03 -.134E-03 0.244E-02
   -.177E+02 0.122E+00 -.751E+02   0.147E+02 0.523E+01 0.772E+02   0.299E+01 -.534E+01 -.209E+01   -.104E-02 -.628E-03 0.926E-03
   0.775E+02 0.653E+02 0.531E+02   -.793E+02 -.669E+02 -.545E+02   0.178E+01 0.166E+01 0.149E+01   -.292E-02 -.106E-02 -.134E-03
   0.718E+02 0.625E+02 0.145E+02   -.739E+02 -.634E+02 -.149E+02   0.206E+01 0.834E+00 0.333E+00   -.368E-02 0.369E-03 0.230E-03
   -.747E+02 0.335E+02 -.647E+02   0.779E+02 -.401E+02 0.634E+02   -.326E+01 0.660E+01 0.132E+01   -.273E-02 0.278E-02 0.531E-03
   -.143E+03 -.658E+02 -.144E+03   0.145E+03 0.670E+02 0.145E+03   -.171E+01 -.119E+01 -.880E+00   -.130E-02 0.117E-02 0.385E-03
   -.154E+03 -.246E+02 -.148E+03   0.156E+03 0.247E+02 0.149E+03   -.257E+01 -.958E-01 -.148E+01   0.655E-04 -.269E-03 0.850E-03
   -.472E+02 -.549E+02 0.337E+02   0.442E+02 0.548E+02 -.375E+02   0.297E+01 0.113E+00 0.391E+01   -.162E-02 -.678E-03 -.130E-02
   0.204E+01 -.707E+02 -.453E+02   -.139E+01 0.719E+02 0.473E+02   -.650E+00 -.123E+01 -.198E+01   -.144E-03 -.105E-02 -.856E-03
   0.118E+03 0.268E+01 0.142E+02   -.120E+03 -.378E+01 -.134E+02   0.201E+01 0.112E+01 -.751E+00   0.104E-02 -.783E-03 0.864E-03
   -.206E+02 0.879E+01 0.830E+02   0.242E+02 -.123E+02 -.794E+02   -.368E+01 0.347E+01 -.363E+01   0.814E-03 -.529E-03 0.933E-03
   -.838E+02 -.703E+02 0.156E+03   0.854E+02 0.709E+02 -.157E+03   -.161E+01 -.602E+00 0.141E+01   -.104E-02 -.822E-03 0.184E-02
   -.135E+03 -.559E+02 0.683E+02   0.138E+03 0.557E+02 -.684E+02   -.318E+01 0.157E+00 0.122E+00   -.195E-02 -.758E-03 0.116E-02
   0.409E+02 -.240E+02 0.559E+02   -.414E+02 0.284E+02 -.584E+02   0.563E+00 -.440E+01 0.249E+01   -.564E-04 0.121E-02 -.442E-03
   0.973E+01 -.263E+02 -.196E+02   -.104E+02 0.278E+02 0.196E+02   0.710E+00 -.153E+01 0.299E-01   -.799E-03 0.790E-03 0.952E-03
   -.762E+02 0.713E+01 0.111E+03   0.763E+02 -.623E+01 -.112E+03   -.540E-01 -.863E+00 0.135E+01   -.121E-02 0.590E-04 0.262E-03
   -.161E+02 -.259E+02 0.959E+02   0.138E+02 0.299E+02 -.974E+02   0.232E+01 -.401E+01 0.158E+01   -.353E-03 -.636E-03 0.120E-03
   -.132E+03 0.541E+02 0.165E+03   0.133E+03 -.547E+02 -.168E+03   -.915E+00 0.622E+00 0.294E+01   -.898E-03 -.864E-03 -.137E-02
   -.105E+03 0.535E+02 0.800E+02   0.106E+03 -.542E+02 -.807E+02   -.526E+00 0.751E+00 0.732E+00   0.147E-03 -.238E-02 -.280E-03
   -.450E+02 -.310E+01 -.803E+02   0.452E+02 0.276E+01 0.811E+02   -.211E+00 0.303E+00 -.790E+00   0.223E-05 -.151E-02 0.149E-02
   0.236E+02 -.382E+02 -.135E+03   -.252E+02 0.392E+02 0.137E+03   0.161E+01 -.909E+00 -.265E+01   -.114E-03 -.732E-03 0.247E-02
   -.176E+02 0.210E+02 -.446E+02   0.198E+02 -.246E+02 0.457E+02   -.224E+01 0.361E+01 -.112E+01   0.444E-03 -.191E-02 0.451E-02
   -.283E+02 0.716E+02 0.361E+02   0.308E+02 -.747E+02 -.338E+02   -.253E+01 0.304E+01 -.236E+01   0.179E-02 -.420E-02 -.185E-02
   0.404E+02 -.327E+02 0.621E+02   -.435E+02 0.376E+02 -.645E+02   0.313E+01 -.490E+01 0.235E+01   0.314E-02 -.313E-02 0.520E-03
   0.656E+02 0.823E+02 0.156E+03   -.662E+02 -.839E+02 -.157E+03   0.602E+00 0.165E+01 0.112E+01   0.292E-02 -.632E-02 -.411E-02
   0.830E+02 0.475E+02 0.161E+03   -.840E+02 -.484E+02 -.162E+03   0.995E+00 0.840E+00 0.173E+01   0.972E-03 -.332E-02 -.550E-02
   0.188E+02 0.142E+02 0.305E+02   -.145E+02 -.197E+02 -.291E+02   -.429E+01 0.550E+01 -.132E+01   0.347E-02 -.140E-03 -.323E-04
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 -----------------------------------------------------------------------------------------------
   0.903E+01 0.441E+01 0.605E+02   -.172E-12 0.121E-12 -.110E-11   -.908E+01 -.447E+01 -.604E+02   0.102E-01 -.105E-01 0.897E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     12.59974      5.96385     11.85038         0.000624      0.007238      0.003467
      0.29581      6.65857     12.44704         0.001797     -0.009752      0.004340
      0.38560      7.93247     11.86899        -0.032411     -0.025964     -0.017110
     12.77547      8.04941     10.83910         0.014107     -0.044400      0.043064
      1.30950      8.87376     12.30463         0.008144      0.015601     -0.008533
      2.12020      8.45414     13.35217         0.010670      0.008244     -0.013468
      2.04419      7.20417      0.44047         0.027688      0.023605      0.000252
      1.13530      6.25454     -0.00534        -0.000913     -0.020417      0.004560
      2.89729      7.17028      1.65491        -0.019252      0.021868     -0.035773
      3.01637      9.31434      0.72243        -0.007215     -0.028210     -0.021690
      3.65999      9.05804      3.08597        -0.007913      0.001814      0.045630
      4.59279     10.08260      3.22698         0.003654     -0.005675     -0.026363
      4.67726     10.79301      4.42430        -0.009822      0.010206      0.043149
      3.82352     10.45483      5.47307         0.009868     -0.015662     -0.034924
      2.89551      9.41462      5.34005        -0.007175      0.012541      0.032914
      2.81335      8.71640      4.15067        -0.000124     -0.011904     -0.031802
      4.46569     12.25169      6.98694         0.022049      0.011239      0.014304
      5.85406     12.35216      7.01545        -0.007091     -0.012693      0.001256
      6.43597      0.01121      7.61940         0.020591      0.001124     -0.000477
      5.62484      1.01820      8.14291        -0.028192     -0.009926     -0.007984
      4.23187      0.92557      8.06942         0.009489      0.012767      0.001408
      3.65754     13.27432      7.46882        -0.027693     -0.005076      0.006516
      7.17974      2.03789      9.83528        -0.010786      0.049721      0.001445
      7.29853      3.40597     10.40579        -0.016768      0.000845     -0.015089
      6.33912      4.22013      9.79555         0.006246     -0.019490      0.000927
      5.65396      3.42515      8.75690         0.028648      0.009011      0.026826
      6.13272      5.54935     10.14614        -0.006814      0.020064     -0.001745
      7.00702      6.02977     11.11125         0.022608      0.020377      0.032158
      7.98672      5.22388     11.69681        -0.006638      0.035851      0.009523
      8.15825      3.88014     11.38855         0.013435     -0.004178      0.019617
      8.84034      6.07754     12.54849        -0.031807     -0.005382     -0.020688
      7.20075      7.42219     11.59391         0.009611     -0.032729     -0.010910
      9.26257      8.53436     12.53306        -0.029425      0.006625     -0.023836
     10.26697      8.50728      0.03302        -0.002250     -0.022218      0.022859
     11.25737      9.47787      0.06003         0.020014      0.027638     -0.014882
     11.22567     10.49740     12.62009         0.027845     -0.006702      0.018000
     10.18880     10.60366     11.69529         0.006574      0.029915     -0.032196
      9.20813      9.62033     11.64447        -0.014215     -0.017639     -0.000499
     12.58136     11.97258      0.39303         0.017806     -0.004260      0.003479
      0.45072     12.10350      0.76835        -0.014711     -0.001437     -0.018538
      0.76861     12.49776      2.07346         0.022559     -0.008996     -0.017334
     13.20767     12.79297      2.96513        -0.010289     -0.002152     -0.016182
     11.87340     12.77017      2.53647         0.004395     -0.000046     -0.007546
     11.55512     12.34563      1.26360        -0.014635     -0.002561     -0.033590
     12.55674     12.30416      5.25599         0.005112     -0.002814      0.022871
     12.61111     13.01707      6.53582        -0.024387     -0.013071      0.014859
      0.19318      0.46807      6.50502        -0.023049     -0.032679     -0.017011
      0.67443      0.52252      5.08071        -0.038530     -0.030093      0.030334
      0.61355      1.15490      7.63961         0.002742     -0.004328      0.002730
     13.31707      0.94341      8.78850         0.004159     -0.006472     -0.024714
     12.15287      0.17979      8.76284         0.019936      0.016642      0.027846
     11.78732     12.87048      7.64022        -0.003488     -0.004674     -0.019598
     11.45857      0.28226     10.05790         0.019743     -0.001726     -0.026457
      0.04803      1.46855     10.20039        -0.015115      0.023318     -0.012767
     11.92489      1.44390     12.21357        -0.022161      0.009880      0.013177
     10.57424      1.45504     12.61102         0.011202     -0.003067     -0.009863
     10.21015      1.92971      0.41063        -0.010435     -0.002273      0.006291
     11.18353      2.39227      1.29766         0.017857     -0.004932     -0.012543
     12.52866      2.36182      0.92308        -0.002452      0.002788      0.012797
     12.90069      1.86177     13.13691         0.018195      0.003567      0.000341
      9.78825      3.37734      3.05469        -0.012255      0.013997     -0.004172
      8.84202      4.02331      2.25114         0.028471     -0.017759     -0.012606
      7.77454      4.70217      2.84195        -0.017946      0.005156     -0.009355
      7.64381      4.73983      4.22744         0.001843     -0.011270      0.015355
      8.58657      4.07992      5.02856        -0.025123      0.005823      0.002436
      9.64724      3.39666      4.44981         0.025550     -0.015040      0.009079
      5.41042      5.36235      5.39118        -0.029196     -0.040774     -0.020898
      5.13560      6.50206      6.33623        -0.006434      0.003077      0.002308
      6.24394      7.35794      6.32572        -0.012148     -0.033752     -0.025004
      7.18600      6.87045      5.29676        -0.008991      0.002481      0.013908
      6.39222      8.43624      7.19273        -0.001632      0.001895     -0.002397
      5.32276      8.63975      8.05208        -0.001389     -0.007725     -0.007380
      4.16903      7.85391      8.01209         0.006250      0.025580      0.019617
      4.04278      6.75108      7.16590        -0.013924      0.002791      0.004517
      3.16715      8.47738      8.92189        -0.016134     -0.027965     -0.011625
      5.12508      9.73783      9.02492         0.033323      0.042594      0.034350
      3.06149     10.76514      9.99056        -0.031437      0.014121      0.009737
      1.69779     10.91774      9.71723        -0.004889      0.020649      0.012111
      1.02864     12.08781     10.06636        -0.019052      0.014516     -0.005775
      1.73262     13.16902     10.60431         0.028000      0.001745      0.014261
      3.06282     12.97229     10.99334        -0.016608      0.006131     -0.005108
      3.72033     11.77445     10.71276         0.000084      0.024958      0.016220
      1.49244      3.62202     10.04553        -0.004890     -0.001078      0.008424
      0.09205      3.04409     10.19768         0.003831      0.009578      0.026596
     12.56767      3.57110      9.20778         0.015493      0.020260     -0.021029
     12.96550      4.28771      8.12928        -0.019667     -0.012653      0.021401
      0.90419      4.51172      7.85411        -0.001695      0.001622     -0.000330
      1.85955      4.16704      8.74736        -0.020735     -0.011382      0.002612
     11.07638      5.85404      7.91293        -0.001858      0.001490      0.018854
     10.86952      6.98122      6.99632         0.008191     -0.006894     -0.009773
     11.51674      6.69532      5.78537         0.008052      0.033015     -0.050565
     12.30599      5.45212      5.97481         0.031513     -0.040246     -0.015100
     11.39414      7.52225      4.66934        -0.011253     -0.003296      0.012777
     10.63440      8.66912      4.87981        -0.008478      0.005903      0.009773
     10.10977      9.00222      6.13054        -0.005969     -0.032186      0.060457
     10.18644      8.16513      7.23350        -0.004973      0.009107     -0.009857
      9.33244     10.25054      6.00543        -0.009962      0.022513     -0.000461
     10.10224      9.65427      3.89952        -0.006651      0.005470     -0.018354
      8.61600     11.68389      4.11791        -0.012827     -0.016428     -0.012773
      7.82177     11.57265      2.97120        -0.014838      0.032660      0.010870
      7.02769     12.64502      2.55804         0.022449     -0.027757      0.014393
      7.03018      0.36199      3.33747         0.007694      0.016295      0.024325
      7.86967      0.48695      4.45068         0.021105     -0.038850      0.003179
      8.66328     12.89586      4.81856        -0.023569      0.037321      0.001449
      5.58240      1.72402      1.93951        -0.004180      0.006524      0.019360
      4.39339      2.45194      2.04399        -0.005998      0.001225     -0.017457
      3.75271      2.86619      0.87798         0.011526     -0.007212      0.034041
      4.27974      2.51651     13.09318        -0.001923     -0.000736     -0.013846
      5.46428      1.78477     13.01235         0.007168     -0.008720      0.034960
      6.13498      1.41214      0.69546        -0.010119      0.000544     -0.011355
     12.06030      6.85537     10.93452         0.003286      0.017746      0.001471
      3.39866      8.48640      1.81252         0.014241     -0.006072     -0.009448
      6.18599      2.12651      8.82667         0.017447     -0.004897      0.002336
      8.40332      7.41502     12.34427        -0.002987     -0.021935      0.011611
     13.38750     13.00190      4.36223         0.037079      0.024316     -0.008557
     12.28370      1.02800     10.89945        -0.026749     -0.005810      0.004776
      6.71948      5.61661      4.88133        -0.010074      0.021508      0.000079
      3.76739      9.64382      9.45914         0.015616     -0.006422      0.003506
     12.04779      5.01991      7.32201         0.003233      0.006610     -0.001797
      9.30976     10.56473      4.64214        -0.012359      0.005947     -0.009522
      3.78481     11.07810      6.69381        -0.005926     -0.016030      0.015781
     12.17433      4.84367     12.09860        -0.038128     -0.079742      0.014510
     12.53251      8.95463     10.05529        -0.010536      0.065303     -0.060091
      3.09735      6.24051      2.42012         0.006380     -0.065564      0.041975
      3.32392     10.48684      0.58255         0.019757      0.059445      0.005992
     12.25522     11.44011     12.60925         0.033094      0.031506      0.018484
      7.76175      1.02401     10.17746         0.020379     -0.063806      0.014819
      4.79934      3.80275      7.96792        -0.044575      0.016261     -0.048499
      9.75810      5.71332     13.26498         0.038701      0.013795      0.039634
      6.48757      8.39044     11.38080        -0.024403      0.061227     -0.009222
     10.93660      2.76420      2.60999         0.011823     -0.003072     -0.005925
     11.94780     11.27005      5.01670        -0.003383     -0.010610     -0.024113
      1.50111      1.25964      4.57719         0.037107      0.024726     -0.017240
     10.35083     13.28654     10.27599         0.002745     -0.006155     -0.005737
      2.25529      3.69257     11.01566         0.014429     -0.001681     -0.006876
      1.23375      0.98954     10.83852         0.011867     -0.019922     -0.003947
      4.70992      4.41302      5.10506         0.025159      0.014795     -0.002036
      8.18035      7.43029      4.85590        -0.006749     -0.009333     -0.010046
      2.02808      8.07599      9.13303         0.016859      0.004891      0.002672
      5.93920     10.57793      9.36408        -0.059873     -0.033945     -0.011568
      6.20133      1.43465      3.14439         0.015370     -0.021713     -0.023653
     10.52193      5.64547      8.99128        -0.002545      0.013058     -0.033105
     13.05902      4.88964      5.19857        -0.033103      0.022886      0.033453
      8.77625     10.86912      6.91029         0.015343     -0.018712     -0.025685
     10.24472      9.67617      2.69139         0.007545     -0.017812      0.055859
      1.35114      9.88101     11.89549         0.013710     -0.004277      0.011455
      1.04110      5.26915      0.45085        -0.016398     -0.014936     -0.006929
      5.22743     10.35463      2.38583        -0.008412     -0.004778      0.012074
      5.38508     11.61445      4.51806        -0.002425      0.000044      0.014894
      2.21813      9.19627      6.16700         0.015171      0.006650     -0.015546
      2.07256      7.92513      4.03644         0.007429      0.006840     -0.015223
      6.49788     11.54623      6.67073        -0.009661     -0.007002     -0.000791
      7.52012      0.06932      7.70684        -0.019124     -0.000865      0.003044
      3.60782      1.70836      8.49455         0.014882     -0.000004      0.002393
      2.57964     13.13036      7.46215         0.019188      0.001821      0.000871
      5.37128      6.16830      9.67417         0.005536      0.001096     -0.001855
      8.93644      3.27119     11.84922        -0.006172      0.007394      0.003511
     10.28865      7.69709      0.75401         0.000957      0.011694     -0.003355
     12.03251      9.43143      0.82243         0.023782      0.014556      0.007945
     10.14541     11.45345     11.01647         0.007457     -0.006359     -0.001677
      8.40487      9.71083     10.91492        -0.013564     -0.012685     -0.011353
      1.24798     11.84556      0.07112        -0.002577      0.001549      0.005444
      1.81141     12.53026      2.39219        -0.016978     -0.000202      0.003054
     11.07550     13.06033      3.21949         0.006601      0.000063      0.003922
     10.51524     12.27538      0.94593         0.020847      0.004224      0.002557
      1.47668      1.81774      7.60593         0.005784      0.003160      0.021852
     10.92436     12.20259      7.67475         0.010989      0.001719     -0.023999
      9.80692      1.08397     11.93364         0.012684      0.002133      0.003076
      9.16198      1.88969      0.70737         0.019902     -0.001090     -0.005190
     13.28769      2.67915      1.63999        -0.006051     -0.000863      0.004196
      0.48801      1.82447     12.88052        -0.011754     -0.000177      0.001626
      8.97305      4.06367      1.17343         0.012345     -0.002313     -0.008654
      7.05780      5.23878      2.21816         0.003055     -0.004345      0.004013
      8.49627      4.12565      6.11618        -0.014786      0.008251      0.001782
     10.39615      2.89089      5.06190        -0.005991      0.008321     -0.010113
      7.26650      9.08684      7.19900        -0.011539      0.008125      0.011511
      3.14704      6.13397      7.15095         0.008926     -0.007863     -0.013455
      1.12284     10.11625      9.26086         0.001962     -0.003410      0.001069
     13.42952     12.11077      9.90574         0.012992      0.001848     -0.003083
      3.59317      0.30339     11.54125        -0.008578      0.010834     -0.000562
      4.76087     11.65426     11.00451        -0.029793      0.008262     -0.001723
     13.22976      3.34165     11.20867         0.010328      0.017719     -0.033187
     11.51160      3.40408      9.41250        -0.021559     -0.001132     -0.002227
      1.17786      4.99086      6.91418         0.004217      0.003094     -0.014759
      2.91157      4.38247      8.56902         0.023171      0.002608     -0.008033
     11.82899      7.27648      3.69995         0.007517     -0.024228      0.008548
      9.73567      8.40754      8.19647        -0.006273      0.019767     -0.013309
      7.80030     10.63469      2.41742        -0.005766     -0.008638     -0.002782
      6.37211     12.53195      1.69541         0.016018     -0.014008      0.004231
      7.85566      1.42332      5.00438         0.004166      0.004744      0.001911
      9.29465     12.98929      5.70041        -0.014417      0.011034     -0.004694
      4.00349      2.69751      3.03265         0.001322      0.004513      0.008077
      2.83221      3.44755      0.95388         0.011463      0.002032      0.012795
      5.88359      1.51000     12.04466         0.006609     -0.005005     -0.008166
      7.07165      0.86200      0.61918         0.006879     -0.007142     -0.009091
     11.27539      6.60529     10.32505        -0.008742     -0.011254     -0.003416
      3.76179      2.84463     12.19338         0.003194     -0.008520      0.012441
 -----------------------------------------------------------------------------------
    total drift:                               -0.036834     -0.071955      0.044516


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.5029158589 eV

  energy  without entropy=    -1428.5527847296  energy(sigma->0) =    -1428.51953882
 
 d Force = 0.1975131E-02[-0.205E-02, 0.600E-02]  d Energy = 0.1955741E-02 0.194E-04
 d Force =-0.7523094E+00[-0.769E+00,-0.735E+00]  d Ewald  =-0.7523072E+00-0.216E-05


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.001956  1 .order   -0.001975   -0.006000    0.002049
  (g-gl).g = 0.155E-01      g.g   = 0.156E-01  gl.gl    = 0.139E-01
 g(Force)  = 0.156E-01   g(Stress)= 0.000E+00 ortho     = 0.134E-03
 gamma     =   1.12091
 trial     =   0.38080
 opt step  =   0.28384  (harmonic =   0.28384) maximal distance =0.00189858
 next E    = -1428.503196   (d E  =  -0.00224)


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




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



 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1903568E-03  (-0.4751056E-02)
 number of electron     692.0000057 magnetization 
 augmentation part       29.5179319 magnetization 

  free energy =  -0.142850310544E+04  energy without entropy=  -0.142855287550E+04


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




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



 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.8991834E-04  (-0.1321372E-03)
 number of electron     692.0000057 magnetization 
 augmentation part       29.5180570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9229
  0.9229

  free energy =  -0.142850319536E+04  energy without entropy=  -0.142855305443E+04


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




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



 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.1252860E-04  (-0.5045298E-05)
 number of electron     692.0000057 magnetization 
 augmentation part       29.5178551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2989
  1.0781  1.5196

  free energy =  -0.142850318283E+04  energy without entropy=  -0.142855301547E+04


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




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



 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.1346896E-05  (-0.2509544E-05)
 number of electron     692.0000057 magnetization 
 augmentation part       29.5178551 magnetization 

  free energy =  -0.142850318149E+04  energy without entropy=  -0.142855306050E+04


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7089  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -57.1238       2 -55.2103       3 -55.2304       4 -57.1491       5 -55.0751
       6 -55.2764       7 -55.2913       8 -55.1777       9 -57.2136      10 -57.2360
      11 -55.3201      12 -54.4039      13 -54.2868      14 -55.8365      15 -54.3412
      16 -54.4582      17 -55.6520      18 -54.2335      19 -54.3339      20 -55.3760
      21 -54.3893      22 -54.2257      23 -57.4031      24 -55.5106      25 -55.5065
      26 -57.4434      27 -55.4127      28 -55.5178      29 -55.4837      30 -55.3342
      31 -57.3845      32 -57.4295      33 -55.3076      34 -54.1077      35 -54.0630
      36 -55.4214      37 -53.8708      38 -54.1328      39 -55.5665      40 -54.1335
      41 -54.2991      42 -55.2453      43 -54.2591      44 -54.1200      45 -57.2902
      46 -55.3163      47 -55.3980      48 -57.2887      49 -55.2666      50 -55.4694
      51 -55.2384      52 -55.1849      53 -56.9305      54 -57.4816      55 -55.3612
      56 -54.1951      57 -54.2831      58 -55.6895      59 -54.1665      60 -54.2612
      61 -55.9687      62 -54.3731      63 -54.5461      64 -55.3881      65 -54.6547
      66 -54.4981      67 -57.1994      68 -55.3735      69 -55.3755      70 -57.2674
      71 -55.2178      72 -55.3210      73 -55.3653      74 -55.2970      75 -57.3070
      76 -57.1615      77 -55.2913      78 -54.1553      79 -54.2128      80 -55.7381
      81 -54.1213      82 -54.1714      83 -56.4384      84 -55.0199      85 -55.0201
      86 -56.0349      87 -55.1688      88 -54.6088      89 -57.8597      90 -55.5902
      91 -55.5966      92 -57.7068      93 -55.4030      94 -55.4313      95 -55.4137
      96 -55.3911      97 -57.3375      98 -57.2840      99 -55.4375     100 -54.5329
     101 -54.4199     102 -55.8481     103 -54.3017     104 -54.5098     105 -55.4468
     106 -53.7755     107 -53.8375     108 -53.6411     109 -53.9675     110 -54.0337
     111 -70.2529     112 -70.5965     113 -70.8936     114 -70.8567     115 -70.6782
     116 -70.5576     117 -70.5817     118 -70.6843     119 -71.1730     120 -70.7812
     121 -77.2416     122 -75.8212     123 -75.7952     124 -75.9179     125 -75.9771
     126 -76.8537     127 -76.0805     128 -76.1689     129 -76.1311     130 -76.1369
     131 -77.3002     132 -76.0719     133 -75.9285     134 -75.5161     135 -75.7415
     136 -77.1808     137 -75.8326     138 -76.0066     139 -75.9957     140 -75.8726
     141 -77.1068     142 -76.6770     143 -76.4289     144 -76.0516     145 -75.9707
     146 -37.9374     147 -38.0885     148 -37.5933     149 -37.6056     150 -37.7259
     151 -37.7373     152 -37.4627     153 -37.4862     154 -37.7316     155 -37.6299
     156 -38.3943     157 -38.2010     158 -37.2692     159 -37.4040     160 -36.9454
     161 -37.2716     162 -37.3241     163 -37.4086     164 -37.5695     165 -37.4286
     166 -38.2768     167 -38.1037     168 -37.2342     169 -37.7055     170 -37.3983
     171 -37.4232     172 -37.6099     173 -37.7101     174 -38.0218     175 -37.8531
     176 -38.1642     177 -38.2519     178 -37.2559     179 -37.6609     180 -37.3539
     181 -37.1841     182 -37.8495     183 -38.0988     184 -38.1726     185 -37.7335
     186 -38.3119     187 -38.3452     188 -37.6866     189 -37.7266     190 -37.5833
     191 -37.7990     192 -36.8662     193 -37.0256     194 -37.3244     195 -37.5613
     196 -39.8366     197 -36.8022
 
 
 
 E-fermi :  -0.3776     XC(G=0):  -7.3697     alpha+bet : -6.2189


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9646      2.00000
      2     -22.6636      2.00000
      3     -22.6606      2.00000
      4     -22.6326      2.00000
      5     -22.6152      2.00000
      6     -22.5622      2.00000
      7     -22.5200      2.00000
      8     -22.5126      2.00000
      9     -22.4426      2.00000
     10     -22.4268      2.00000
     11     -22.3843      2.00000
     12     -22.3813      2.00000
     13     -22.3351      2.00000
     14     -22.2841      2.00000
     15     -22.2112      2.00000
     16     -22.0864      2.00000
     17     -22.0721      2.00000
     18     -21.9585      2.00000
     19     -21.9151      2.00000
     20     -21.8725      2.00000
     21     -21.8613      2.00000
     22     -21.8404      2.00000
     23     -21.7812      2.00000
     24     -21.7252      2.00000
     25     -21.4763      2.00000
     26     -20.2462      2.00000
     27     -19.9513      2.00000
     28     -19.8809      2.00000
     29     -19.8484      2.00000
     30     -19.7661      2.00000
     31     -19.7294      2.00000
     32     -19.7234      2.00000
     33     -19.6922      2.00000
     34     -19.6494      2.00000
     35     -19.3696      2.00000
     36     -18.1364      2.00000
     37     -18.0948      2.00000
     38     -17.9629      2.00000
     39     -17.9262      2.00000
     40     -17.7364      2.00000
     41     -17.2578      2.00000
     42     -17.1190      2.00000
     43     -17.1003      2.00000
     44     -16.9540      2.00000
     45     -16.8869      2.00000
     46     -16.8305      2.00000
     47     -16.7488      2.00000
     48     -16.6737      2.00000
     49     -16.5783      2.00000
     50     -16.3790      2.00000
     51     -15.9998      2.00000
     52     -15.9396      2.00000
     53     -15.8472      2.00000
     54     -15.7380      2.00000
     55     -15.6033      2.00000
     56     -15.3477      2.00000
     57     -15.2461      2.00000
     58     -15.2446      2.00000
     59     -15.0651      2.00000
     60     -14.9918      2.00000
     61     -14.9733      2.00000
     62     -14.7633      2.00000
     63     -14.7278      2.00000
     64     -14.7054      2.00000
     65     -14.4082      2.00000
     66     -14.3075      2.00000
     67     -14.2810      2.00000
     68     -14.2006      2.00000
     69     -14.1773      2.00000
     70     -14.1566      2.00000
     71     -14.0658      2.00000
     72     -14.0185      2.00000
     73     -13.9749      2.00000
     74     -13.9508      2.00000
     75     -13.9129      2.00000
     76     -13.8550      2.00000
     77     -13.6899      2.00000
     78     -13.6190      2.00000
     79     -13.4703      2.00000
     80     -13.3633      2.00000
     81     -13.0254      2.00000
     82     -12.9023      2.00000
     83     -12.8601      2.00000
     84     -12.7761      2.00000
     85     -12.6439      2.00000
     86     -12.5525      2.00000
     87     -12.5403      2.00000
     88     -12.4859      2.00000
     89     -12.4260      2.00000
     90     -12.2662      2.00000
     91     -12.1501      2.00000
     92     -11.9792      2.00000
     93     -11.9586      2.00000
     94     -11.7262      2.00000
     95     -11.6977      2.00000
     96     -11.6040      2.00000
     97     -11.4386      2.00000
     98     -11.4291      2.00000
     99     -11.2969      2.00000
    100     -11.1977      2.00000
    101     -11.1561      2.00000
    102     -11.0522      2.00000
    103     -11.0233      2.00000
    104     -10.9780      2.00000
    105     -10.9528      2.00000
    106     -10.8812      2.00000
    107     -10.8187      2.00000
    108     -10.6682      2.00000
    109     -10.6323      2.00000
    110     -10.5495      2.00000
    111     -10.5247      2.00000
    112     -10.5117      2.00000
    113     -10.4007      2.00000
    114     -10.3593      2.00000
    115     -10.3134      2.00000
    116     -10.2516      2.00000
    117     -10.2452      2.00000
    118     -10.1840      2.00000
    119     -10.1647      2.00000
    120     -10.0845      2.00000
    121     -10.0324      2.00000
    122      -9.9874      2.00000
    123      -9.9001      2.00000
    124      -9.7792      2.00000
    125      -9.6928      2.00000
    126      -9.5475      2.00000
    127      -9.4472      2.00000
    128      -9.3991      2.00000
    129      -9.3046      2.00000
    130      -9.1996      2.00000
    131      -9.1558      2.00000
    132      -9.0962      2.00000
    133      -9.0733      2.00000
    134      -9.0227      2.00000
    135      -8.9322      2.00000
    136      -8.8380      2.00000
    137      -8.7991      2.00000
    138      -8.7811      2.00000
    139      -8.7704      2.00000
    140      -8.6857      2.00000
    141      -8.6762      2.00000
    142      -8.4491      2.00000
    143      -8.3829      2.00000
    144      -8.3289      2.00000
    145      -8.2637      2.00000
    146      -8.1197      2.00000
    147      -8.0841      2.00000
    148      -8.0628      2.00000
    149      -7.9921      2.00000
    150      -7.8882      2.00000
    151      -7.8437      2.00000
    152      -7.8279      2.00000
    153      -7.7793      2.00000
    154      -7.7714      2.00000
    155      -7.6957      2.00000
    156      -7.6530      2.00000
    157      -7.6105      2.00000
    158      -7.5536      2.00000
    159      -7.5084      2.00000
    160      -7.4065      2.00000
    161      -7.3687      2.00000
    162      -7.3261      2.00000
    163      -7.2767      2.00000
    164      -7.1941      2.00000
    165      -7.1740      2.00000
    166      -7.1369      2.00000
    167      -7.1223      2.00000
    168      -7.1028      2.00000
    169      -7.0947      2.00000
    170      -7.0761      2.00000
    171      -7.0335      2.00000
    172      -7.0138      2.00000
    173      -6.9973      2.00000
    174      -6.9878      2.00000
    175      -6.9456      2.00000
    176      -6.9146      2.00000
    177      -6.8923      2.00000
    178      -6.8682      2.00000
    179      -6.8361      2.00000
    180      -6.8040      2.00000
    181      -6.7909      2.00000
    182      -6.7744      2.00000
    183      -6.7283      2.00000
    184      -6.7187      2.00000
    185      -6.6653      2.00000
    186      -6.6608      2.00000
    187      -6.6382      2.00000
    188      -6.6142      2.00000
    189      -6.5669      2.00000
    190      -6.5496      2.00000
    191      -6.4969      2.00000
    192      -6.4546      2.00000
    193      -6.4367      2.00000
    194      -6.4167      2.00000
    195      -6.3769      2.00000
    196      -6.3565      2.00000
    197      -6.3538      2.00000
    198      -6.3329      2.00000
    199      -6.3127      2.00000
    200      -6.2718      2.00000
    201      -6.2467      2.00000
    202      -6.2061      2.00000
    203      -6.1745      2.00000
    204      -6.1599      2.00000
    205      -6.1255      2.00000
    206      -6.1030      2.00000
    207      -6.0834      2.00000
    208      -6.0748      2.00000
    209      -6.0288      2.00000
    210      -6.0113      2.00000
    211      -5.9836      2.00000
    212      -5.9724      2.00000
    213      -5.9289      2.00000
    214      -5.9235      2.00000
    215      -5.8953      2.00000
    216      -5.8826      2.00000
    217      -5.8670      2.00000
    218      -5.8447      2.00000
    219      -5.8300      2.00000
    220      -5.8041      2.00000
    221      -5.7744      2.00000
    222      -5.7454      2.00000
    223      -5.7348      2.00000
    224      -5.6891      2.00000
    225      -5.6691      2.00000
    226      -5.6590      2.00000
    227      -5.6149      2.00000
    228      -5.5936      2.00000
    229      -5.5523      2.00000
    230      -5.5297      2.00000
    231      -5.5103      2.00000
    232      -5.4973      2.00000
    233      -5.4920      2.00000
    234      -5.4403      2.00000
    235      -5.4293      2.00000
    236      -5.3738      2.00000
    237      -5.3548      2.00000
    238      -5.3318      2.00000
    239      -5.3060      2.00000
    240      -5.2838      2.00000
    241      -5.2620      2.00000
    242      -5.2341      2.00000
    243      -5.2155      2.00000
    244      -5.1850      2.00000
    245      -5.1643      2.00000
    246      -5.1555      2.00000
    247      -5.0966      2.00000
    248      -5.0767      2.00000
    249      -5.0717      2.00000
    250      -5.0496      2.00000
    251      -5.0341      2.00000
    252      -4.9867      2.00000
    253      -4.9531      2.00000
    254      -4.9432      2.00000
    255      -4.9157      2.00000
    256      -4.8946      2.00000
    257      -4.8293      2.00000
    258      -4.8165      2.00000
    259      -4.7975      2.00000
    260      -4.7621      2.00000
    261      -4.7455      2.00000
    262      -4.7132      2.00000
    263      -4.6717      2.00000
    264      -4.6204      2.00000
    265      -4.6060      2.00000
    266      -4.5403      2.00000
    267      -4.4690      2.00000
    268      -4.3792      2.00000
    269      -4.3177      2.00000
    270      -4.2956      2.00000
    271      -4.2728      2.00000
    272      -4.1273      2.00000
    273      -4.1220      2.00000
    274      -4.0909      2.00000
    275      -4.0601      2.00000
    276      -3.9693      2.00000
    277      -3.9683      2.00000
    278      -3.8495      2.00000
    279      -3.7937      2.00000
    280      -3.6871      2.00000
    281      -3.5916      2.00000
    282      -3.5503      2.00000
    283      -3.4314      2.00000
    284      -3.4251      2.00000
    285      -3.4025      2.00000
    286      -3.3833      2.00000
    287      -3.2448      2.00000
    288      -3.1146      2.00000
    289      -3.0397      2.00000
    290      -2.9648      2.00000
    291      -2.9100      2.00000
    292      -2.8849      2.00000
    293      -2.8546      2.00000
    294      -2.8491      2.00000
    295      -2.8271      2.00000
    296      -2.7922      2.00000
    297      -2.7627      2.00000
    298      -2.7324      2.00000
    299      -2.7192      2.00000
    300      -2.6607      2.00000
    301      -2.6147      2.00000
    302      -2.6043      2.00000
    303      -2.5793      2.00000
    304      -2.5361      2.00000
    305      -2.4921      2.00000
    306      -2.4715      2.00000
    307      -2.4522      2.00000
    308      -2.3679      2.00000
    309      -2.3526      2.00000
    310      -2.3480      2.00000
    311      -2.3324      2.00000
    312      -2.2968      2.00000
    313      -2.2784      2.00000
    314      -2.2651      2.00000
    315      -2.2106      2.00000
    316      -2.1950      2.00000
    317      -2.1629      2.00000
    318      -2.0564      2.00000
    319      -1.9680      2.00000
    320      -1.9169      2.00000
    321      -1.8809      2.00000
    322      -1.8386      2.00000
    323      -1.8286      2.00000
    324      -1.7971      2.00000
    325      -1.7861      2.00000
    326      -1.7690      2.00000
    327      -1.7511      2.00000
    328      -1.7217      2.00000
    329      -1.6704      2.00000
    330      -1.6258      2.00000
    331      -1.6191      2.00000
    332      -1.5458      2.00000
    333      -1.5310      2.00000
    334      -1.4847      2.00000
    335      -1.4730      2.00000
    336      -1.4489      2.00000
    337      -1.4325      2.00000
    338      -1.3884      2.00000
    339      -1.3604      2.00000
    340      -1.2955      2.00000
    341      -1.1861      2.00000
    342      -0.8647      2.00307
    343      -0.6946      2.04747
    344      -0.6242      2.07089
    345      -0.5370      1.97865
    346      -0.5121      1.89991
    347       0.5103     -0.00000
    348       0.6110     -0.00000
    349       0.8063     -0.00000
    350       0.8680     -0.00000
    351       1.0437     -0.00000
    352       1.1702     -0.00000
    353       1.6236     -0.00000
    354       1.6494     -0.00000
    355       1.7987     -0.00000
    356       1.8210     -0.00000
    357       1.8684     -0.00000
    358       1.9365     -0.00000
    359       1.9551     -0.00000
    360       2.1359     -0.00000
    361       2.2013     -0.00000
    362       2.7032     -0.00000
    363       2.9416     -0.00000
    364       3.0408     -0.00000
    365       3.0556     -0.00000
    366       3.1020     -0.00000
    367       3.1932     -0.00000
    368       3.2236     -0.00000
    369       3.2484     -0.00000
    370       3.3304     -0.00000
    371       3.3402     -0.00000
    372       3.3841     -0.00000
    373       3.4087     -0.00000
    374       3.5064     -0.00000
    375       3.5728     -0.00000
    376       3.5777     -0.00000
    377       3.6170     -0.00000
    378       3.6367     -0.00000
    379       3.7174     -0.00000
    380       3.8040     -0.00000
    381       3.8420     -0.00000
    382       4.0147     -0.00000
    383       4.0952     -0.00000
    384       4.2009     -0.00000
    385       4.4251     -0.00000
    386       4.5860     -0.00000
    387       4.6280     -0.00000
    388       4.6627     -0.00000
    389       4.6828     -0.00000
    390       4.6962     -0.00000
    391       4.7535     -0.00000
    392       4.7905     -0.00000
    393       4.8304     -0.00000
    394       4.8513     -0.00000
    395       4.9007     -0.00000
    396       4.9639      0.00000
    397       4.9851      0.00000
    398       5.0151      0.00000
    399       5.0376      0.00000
    400       5.0619      0.00000
    401       5.0767      0.00000
    402       5.1200      0.00000
    403       5.1280      0.00000
    404       5.1624      0.00000
    405       5.2529      0.00000
    406       5.2756      0.00000
    407       5.4041      0.00000
    408       5.4466      0.00000
    409       5.5006      0.00000
    410       5.5654      0.00000
    411       5.6356      0.00000
    412       5.7017      0.00000
    413       5.7376      0.00000
    414       5.8331      0.00000
    415       5.9099      0.00000
    416       5.9783      0.00000
    417       6.0193      0.00000
    418       6.1148      0.00000
    419       6.1782      0.00000
    420       6.2084      0.00000
    421       6.2487      0.00000
    422       6.3108      0.00000
    423       6.3586      0.00000
    424       6.3932      0.00000
    425       6.3996      0.00000
    426       6.4648      0.00000
    427       6.5443      0.00000
    428       6.6012      0.00000
    429       6.6277      0.00000
    430       6.7057      0.00000
    431       6.7372      0.00000
    432       6.7531      0.00000
    433       6.7670      0.00000
    434       6.8163      0.00000
    435       6.8272      0.00000
    436       6.8852      0.00000
    437       6.9160      0.00000
    438       6.9479      0.00000
    439       6.9672      0.00000
    440       7.0329      0.00000
    441       7.0388      0.00000
    442       7.0655      0.00000
    443       7.1123      0.00000
    444       7.1674      0.00000
    445       7.1767      0.00000
    446       7.2113      0.00000
    447       7.2575      0.00000
    448       7.2641      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
 10.143  13.487  -0.001  -0.002  -0.003   0.004   0.007   0.011
 13.487  17.932  -0.001  -0.003  -0.005   0.006   0.009   0.015
 -0.001  -0.001  -4.303   0.005  -0.003   8.420  -0.008   0.004
 -0.002  -0.003   0.005  -4.289   0.002  -0.008   8.398  -0.004
 -0.003  -0.005  -0.003   0.002  -4.288   0.004  -0.004   8.395
  0.004   0.006   8.420  -0.008   0.004 -18.609   0.013  -0.004
  0.007   0.009  -0.008   8.398  -0.004   0.013 -18.576   0.011
  0.011   0.015   0.004  -0.004   8.395  -0.004   0.011 -18.567
 total augmentation occupancy for first ion, spin component:           1
  9.149  -4.371  -0.450  -0.026  -0.314  -0.105  -0.003  -0.070
 -4.371   2.240   0.285   0.049   0.241   0.067   0.002   0.046
 -0.450   0.285   1.886  -0.202   0.248   0.204  -0.039   0.035
 -0.026   0.049  -0.202   1.400   0.208  -0.040   0.119   0.027
 -0.314   0.241   0.248   0.208   1.532   0.035   0.027   0.131
 -0.105   0.067   0.204  -0.040   0.035   0.026  -0.007   0.006
 -0.003   0.002  -0.039   0.119   0.027  -0.007   0.011   0.003
 -0.070   0.046   0.035   0.027   0.131   0.006   0.003   0.013


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   900.29908   900.29908   900.29908
  Ewald   -3799.86174    80.25888 -2992.44890  -179.68288  2245.01705  1109.87676
  Hartree  6006.22557  9651.36924  6509.33052  -309.79979  1152.06669   204.42755
  E(xc)   -2772.88743 -2774.79326 -2772.57416     1.01856     5.68878     4.85565
  Local  -10840.95287-18458.02774-12209.76078   516.99384 -3327.88266 -1235.47799
  n-local -1260.31855 -1259.28836 -1258.41912    -8.26231    -0.35991    -5.10571
  augment   137.04420   139.30388   140.77906    -0.37141     2.33746     0.26351
  Kinetic 11611.39759 11706.91347 11666.12099   -17.23426   -75.22668   -74.71184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -19.0541434    -13.9648108    -16.6733135      2.6617573      1.6407294      4.1279235
  in kB      -12.4890223     -9.1532235    -10.9285093      1.7446466      1.0754147      2.7056440
  external PRESSURE =     -10.8569184 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2444.40
      direct lattice vectors                 reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210 -0.033676850     0.000000000  0.074235440  0.000185589
     0.000000000 -0.033676850 13.470739210     0.000000000  0.000185589  0.074235440

  length of vectors
    13.470739210 13.470781306 13.470781306     0.074234976  0.074235672  0.074235672


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.480E+02 -.130E+02 -.762E+02   0.516E+02 0.141E+02 0.785E+02   -.356E+01 -.115E+01 -.225E+01   -.101E-02 -.941E-03 0.738E-03
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 -----------------------------------------------------------------------------------------------
   0.894E+01 0.436E+01 0.605E+02   0.266E-13 -.139E-12 0.181E-12   -.899E+01 -.443E+01 -.604E+02   0.126E-01 0.749E-03 0.122E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     12.59986      5.96387     11.85046        -0.004405     -0.011666      0.008917
      0.29596      6.65860     12.44717        -0.002486     -0.010755      0.001253
      0.38542      7.93248     11.86881        -0.019700     -0.015824     -0.010176
     12.77543      8.04958     10.83896         0.005684     -0.014996      0.016538
      1.30942      8.87406     12.30449         0.002942      0.003110     -0.007955
      2.12003      8.45421     13.35213         0.014517      0.011615     -0.010202
      2.04438      7.20432      0.44076         0.015777      0.012132     -0.007109
      1.13540      6.25443     -0.00515         0.004067     -0.013370      0.006366
      2.89735      7.17027      1.65523        -0.012729     -0.003963     -0.015831
      3.01624      9.31441      0.72239        -0.002769     -0.010667     -0.023658
      3.65992      9.05805      3.08611        -0.002112      0.003955      0.036804
      4.59285     10.08254      3.22669         0.000748     -0.000180     -0.007557
      4.67723     10.79297      4.42437        -0.004801      0.004295      0.020458
      3.82356     10.45477      5.47273         0.003498     -0.011454     -0.013879
      2.89544      9.41469      5.34031        -0.003915      0.005743      0.014279
      2.81340      8.71644      4.15067        -0.004550     -0.008945     -0.016404
      4.46568     12.25164      6.98676         0.017637      0.015028      0.017036
      5.85389     12.35229      7.01549         0.002357     -0.006700      0.003256
      6.43603      0.01138      7.61948         0.010068     -0.004832     -0.003510
      5.62482      1.01832      8.14304        -0.019887     -0.015509     -0.011695
      4.23211      0.92544      8.06937        -0.003687      0.009365     -0.000165
      3.65752     13.27417      7.46877        -0.018356      0.002240      0.007965
      7.17983      2.03796      9.83535        -0.000337      0.022833      0.005573
      7.29848      3.40593     10.40569        -0.008378      0.001000     -0.006565
      6.33911      4.22008      9.79556         0.001769     -0.012248     -0.001327
      5.65396      3.42520      8.75697         0.010217      0.014817      0.009571
      6.13256      5.54943     10.14602         0.002405      0.012209      0.004237
      7.00708      6.02968     11.11119         0.013447      0.021269      0.024909
      7.98673      5.22384     11.69666        -0.002487      0.024836      0.011105
      8.15840      3.87996     11.38854         0.004214      0.002174      0.013685
      8.84031      6.07720     12.54832        -0.013724     -0.002915     -0.005605
      7.20067      7.42196     11.59378        -0.000725     -0.009416     -0.011015
      9.26245      8.53423     12.53298        -0.021208      0.001885     -0.012431
     10.26687      8.50678      0.03330         0.000908     -0.004616      0.010949
     11.25730      9.47789      0.06000         0.016572      0.009759     -0.001895
     11.22561     10.49740     12.62031         0.025158      0.004513      0.003958
     10.18884     10.60407     11.69512         0.000401      0.012040     -0.022694
      9.20811      9.62028     11.64457        -0.010059     -0.003351     -0.008753
     12.58140     11.97255      0.39325         0.008793     -0.005106     -0.003508
      0.45056     12.10345      0.76836        -0.006835      0.001226     -0.010056
      0.76865     12.49777      2.07345         0.013950     -0.008741     -0.018241
     13.20761     12.79308      2.96514        -0.001692     -0.004754     -0.019019
     11.87357     12.77015      2.53645        -0.004878     -0.001513     -0.013117
     11.55503     12.34551      1.26356        -0.007565      0.001272     -0.023733
     12.55686     12.30430      5.25623        -0.000058     -0.005551      0.023009
     12.61109     13.01706      6.53622        -0.020234     -0.015246     -0.002493
      0.19318      0.46787      6.50482        -0.019321     -0.022558     -0.004507
      0.67441      0.52250      5.08062        -0.019307     -0.013950      0.016230
      0.61342      1.15491      7.63950         0.005059     -0.005975     -0.005271
     13.31699      0.94359      8.78827         0.001346     -0.009821     -0.012925
     12.15286      0.17993      8.76316         0.016142      0.007249      0.010101
     11.78724     12.87041      7.64037         0.001294      0.005391     -0.006551
     11.45860      0.28224     10.05804         0.012104     -0.002446     -0.021789
      0.04800      1.46838     10.20038        -0.013071      0.024993     -0.013879
     11.92484      1.44386     12.21362        -0.016290      0.009247      0.009456
     10.57438      1.45506     12.61108         0.002940     -0.001819     -0.004903
     10.21009      1.92974      0.41068        -0.002032     -0.003399      0.000344
     11.18356      2.39227      1.29758         0.008188     -0.004706     -0.009420
     12.52841      2.36177      0.92302         0.008168      0.000619      0.005412
     12.90062      1.86167     13.13678         0.015201      0.007110      0.008968
      9.78819      3.37736      3.05464        -0.006483      0.009858      0.002097
      8.84201      4.02325      2.25118         0.015484     -0.008363     -0.012055
      7.77426      4.70241      2.84195        -0.002000     -0.005756     -0.011466
      7.64398      4.73993      4.22751        -0.009024     -0.004906      0.011373
      8.58653      4.07999      5.02848        -0.009652     -0.004208      0.007657
      9.64751      3.39649      4.44992         0.012359     -0.006604      0.005887
      5.41027      5.36252      5.39133        -0.012751     -0.024556     -0.016685
      5.13556      6.50222      6.33644        -0.005057     -0.002127     -0.002977
      6.24402      7.35776      6.32573        -0.010333     -0.022618     -0.019017
      7.18613      6.87052      5.29689        -0.004443      0.001888      0.007285
      6.39225      8.43618      7.19271        -0.002051     -0.004492     -0.007995
      5.32280      8.63964      8.05185        -0.001669      0.000710      0.001292
      4.16909      7.85407      8.01226         0.001563      0.014296      0.011973
      4.04278      6.75118      7.16602        -0.010893      0.008652      0.007810
      3.16710      8.47739      8.92186        -0.008980     -0.022920     -0.010674
      5.12529      9.73784      9.02479         0.009186      0.017411      0.023428
      3.06159     10.76498      9.99041        -0.025743      0.020224      0.014450
      1.69804     10.91789      9.71734        -0.011966      0.015895      0.008100
      1.02867     12.08774     10.06638        -0.012695      0.017413     -0.003278
      1.73276     13.16885     10.60435         0.017677     -0.000575      0.009186
      3.06277     12.97193     10.99317        -0.009185      0.011974     -0.000499
      3.72049     11.77430     10.71270        -0.006957      0.020249      0.011770
      1.49244      3.62197     10.04566        -0.008015     -0.001508      0.005691
      0.09206      3.04387     10.19769         0.003334      0.012906      0.030916
     12.56769      3.57118      9.20788         0.010602      0.011789     -0.013322
     12.96549      4.28756      8.12951        -0.011934     -0.001519      0.006012
      0.90443      4.51187      7.85390        -0.015541     -0.003362      0.006175
      1.85947      4.16702      8.74732        -0.009087     -0.009036      0.004523
     11.07643      5.85387      7.91312         0.000989      0.000546      0.012454
     10.86967      6.98090      6.99644         0.002323      0.008344     -0.016322
     11.51667      6.69557      5.78516         0.008039      0.018688     -0.030966
     12.30589      5.45215      5.97480         0.014416     -0.024983      0.000955
     11.39398      7.52245      4.66944        -0.008511      0.001502     -0.002364
     10.63436      8.66941      4.87974        -0.005836     -0.001222      0.012584
     10.10993      9.00196      6.13073        -0.009583     -0.015260      0.040251
     10.18660      8.16507      7.23340        -0.003939     -0.004093      0.004659
      9.33265     10.25046      6.00527        -0.002860      0.010829     -0.008326
     10.10214      9.65459      3.89933        -0.005537      0.000007     -0.002096
      8.61609     11.68387      4.11775        -0.012970     -0.005683     -0.005304
      7.82170     11.57316      2.97122        -0.005787      0.010960      0.011016
      7.02771     12.64495      2.55803         0.012533     -0.006353      0.013879
      7.03006      0.36210      3.33748         0.012472      0.000898      0.018857
      7.86975      0.48648      4.45051         0.010895     -0.014898      0.004821
      8.66330     12.89593      4.81850        -0.016749      0.017221     -0.000791
      5.58245      1.72406      1.93958        -0.005645      0.006488      0.011170
      4.39337      2.45199      2.04370        -0.000598     -0.002186     -0.002506
      3.75271      2.86617      0.87796         0.008281     -0.005031      0.019984
      4.27968      2.51657     13.09294        -0.003261      0.000177     -0.003084
      5.46421      1.78484     13.01258         0.005483     -0.007513      0.017578
      6.13492      1.41225      0.69536        -0.004757     -0.003148      0.003644
     12.06047      6.85549     10.93455        -0.000826      0.016920     -0.001972
      3.39854      8.48637      1.81269         0.013977     -0.004325     -0.011421
      6.18596      2.12653      8.82672         0.018658     -0.000955      0.005492
      8.40328      7.41481     12.34416        -0.004898     -0.021292      0.010116
     13.38750     13.00203      4.36218         0.035834      0.023820     -0.002339
     12.28372      1.02787     10.89957        -0.026902     -0.005508      0.001927
      6.71956      5.61681      4.88140        -0.009870      0.017335      0.000519
      3.76736      9.64381      9.45896         0.017531     -0.007949      0.003786
     12.04768      5.01978      7.32213         0.005753      0.006007     -0.001833
      9.30988     10.56485      4.64194        -0.013764      0.004495     -0.006974
      3.78477     11.07833      6.69358        -0.006057     -0.024182      0.010900
     12.17449      4.84332     12.09882        -0.031454     -0.053104      0.006685
     12.53232      8.95541     10.05475        -0.000640      0.022726     -0.024925
      3.09754      6.23987      2.42061        -0.001088     -0.029147      0.014135
      3.32383     10.48718      0.58214         0.015536      0.034496      0.013280
     12.25512     11.44039     12.60939         0.032333      0.024505      0.016893
      7.76213      1.02376     10.17765         0.002605     -0.035162      0.004658
      4.79904      3.80302      7.96777        -0.022267      0.005274     -0.028957
      9.75832      5.71299     13.26507         0.018827      0.020646      0.024450
      6.48726      8.39055     11.38076        -0.007407      0.038082     -0.004945
     10.93649      2.76410      2.60988         0.012310     -0.001243     -0.004082
     11.94776     11.27025      5.01721        -0.001844     -0.011094     -0.028313
      1.50137      1.25989      4.57682         0.013767      0.004388     -0.000862
     10.35067     13.28665     10.27621         0.010712     -0.004578     -0.009703
      2.25511      3.69254     11.01590         0.015933     -0.000882     -0.009664
      1.23365      0.98915     10.83846         0.014135     -0.013378     -0.001863
      4.71004      4.41343      5.10532         0.010766     -0.005271     -0.009263
      8.18055      7.43034      4.85581        -0.013824     -0.011166     -0.005128
      2.02808      8.07607      9.13302         0.012699      0.002234      0.002719
      5.93916     10.57747      9.36383        -0.036701     -0.006790      0.000189
      6.20131      1.43448      3.14436         0.011815     -0.015599     -0.023134
     10.52215      5.64521      8.99147        -0.006955      0.015285     -0.028659
     13.05871      4.88999      5.19887        -0.011631      0.005423      0.011717
      8.77655     10.86870      6.90992         0.003318     -0.003880     -0.008591
     10.24444      9.67648      2.69137         0.011483     -0.019613      0.039034
      1.35097      9.88131     11.89523         0.014384     -0.005625      0.012968
      1.04124      5.26890      0.45111        -0.016399     -0.009842     -0.009585
      5.22755     10.35477      2.38584        -0.006823     -0.005142      0.007689
      5.38503     11.61433      4.51774        -0.000755      0.002878      0.017588
      2.21799      9.19611      6.16697         0.013915      0.007763     -0.011518
      2.07259      7.92522      4.03675         0.006926      0.005504     -0.017315
      6.49781     11.54657      6.67087        -0.007375     -0.010964     -0.002725
      7.52002      0.06928      7.70674        -0.013218      0.000006      0.004075
      3.60785      1.70802      8.49433         0.013615      0.003268      0.004380
      2.57973     13.13037      7.46214         0.014929      0.001386      0.000922
      5.37116      6.16831      9.67416         0.003241      0.003033     -0.003363
      8.93653      3.27110     11.84920        -0.004318      0.005718      0.004463
     10.28867      7.69661      0.75440         0.000567      0.013908     -0.005909
     12.03250      9.43116      0.82266         0.018735      0.016747      0.001595
     10.14527     11.45386     11.01617         0.008409     -0.008993      0.001317
      8.40483      9.71113     10.91481        -0.009679     -0.015486     -0.006396
      1.24786     11.84564      0.07131        -0.000421      0.000113      0.001871
      1.81129     12.53024      2.39209        -0.011611      0.000132      0.004675
     11.07558     13.06024      3.21922         0.004373      0.001420      0.007674
     10.51523     12.27537      0.94601         0.017407      0.003762      0.001315
      1.47656      1.81764      7.60569         0.007119      0.004530      0.022594
     10.92436     12.20270      7.67500         0.007264     -0.002030     -0.024562
      9.80703      1.08410     11.93388         0.010165      0.000464     -0.000164
      9.16212      1.88972      0.70736         0.013335     -0.001377     -0.003585
     13.28755      2.67905      1.63965        -0.004032      0.000531      0.007663
      0.48786      1.82451     12.88060        -0.008126     -0.000691      0.000288
      8.97286      4.06378      1.17340         0.013247     -0.003387     -0.006506
      7.05768      5.23889      2.21793         0.002149     -0.003688      0.005463
      8.49653      4.12549      6.11622        -0.016526      0.009533     -0.001287
     10.39631      2.89074      5.06218        -0.006808      0.008847     -0.011731
      7.26645      9.08660      7.19885        -0.007768      0.011691      0.012358
      3.14716      6.13419      7.15108         0.004478     -0.011179     -0.013640
      1.12296     10.11660      9.26103         0.000640     -0.007019     -0.000879
     13.42969     12.11076      9.90585         0.008073      0.001101     -0.004159
      3.59306      0.30298     11.54108        -0.007238      0.012698      0.000533
      4.76088     11.65421     11.00444        -0.024486      0.007876      0.000023
     13.22966      3.34135     11.20878         0.011811      0.017700     -0.035778
     11.51150      3.40401      9.41257        -0.017102      0.000042     -0.003004
      1.17793      4.99105      6.91393         0.004371      0.002358     -0.013698
      2.91165      4.38256      8.56898         0.017951      0.000853     -0.006145
     11.82890      7.27677      3.69991         0.006260     -0.024147      0.012173
      9.73579      8.40725      8.19649        -0.005681      0.020882     -0.015462
      7.80046     10.63503      2.41774        -0.007210     -0.009358     -0.005269
      6.37200     12.53226      1.69553         0.015270     -0.016971      0.001625
      7.85555      1.42294      5.00409         0.005160      0.005052      0.003314
      9.29468     12.98901      5.70022        -0.012558      0.013913     -0.000884
      4.00361      2.69737      3.03251         0.000259      0.005161      0.006360
      2.83217      3.44746      0.95361         0.010874      0.002585      0.014672
      5.88343      1.51010     12.04477         0.007079     -0.005159     -0.006549
      7.07163      0.86204      0.61939         0.005534     -0.006211     -0.011242
     11.27552      6.60547     10.32508        -0.008614     -0.012161     -0.002794
      3.76168      2.84480     12.19321         0.004224     -0.009480      0.012389
 -----------------------------------------------------------------------------------
    total drift:                               -0.035143     -0.073825      0.037944


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.5031814856 eV

  energy  without entropy=    -1428.5530605017  energy(sigma->0) =    -1428.51980782
 
 d Force = 0.2564525E-03[-0.888E-05, 0.522E-03]  d Energy = 0.2656266E-03-0.917E-05
 d Force = 0.1947768E+00[ 0.194E+00, 0.196E+00]  d Ewald  = 0.1947770E+00-0.149E-06


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




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




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




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



 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.8462109E-03  (-0.1145385E-01)
 number of electron     692.0000056 magnetization 
 augmentation part       29.5174227 magnetization 

  free energy =  -0.142850402904E+04  energy without entropy=  -0.142855382058E+04


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




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



 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.2197286E-03  (-0.2878456E-03)
 number of electron     692.0000056 magnetization 
 augmentation part       29.5169225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9165
  0.9165

  free energy =  -0.142850424877E+04  energy without entropy=  -0.142855397777E+04


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




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



 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.1499617E-04  (-0.1041317E-04)
 number of electron     692.0000056 magnetization 
 augmentation part       29.5169919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3204
  1.0076  1.6333

  free energy =  -0.142850423378E+04  energy without entropy=  -0.142855400014E+04


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




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



 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.1980130E-05  (-0.3430118E-05)
 number of electron     692.0000056 magnetization 
 augmentation part       29.5169919 magnetization 

  free energy =  -0.142850423180E+04  energy without entropy=  -0.142855394689E+04


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7089  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -57.1253       2 -55.2124       3 -55.2323       4 -57.1487       5 -55.0766
       6 -55.2782       7 -55.2927       8 -55.1790       9 -57.2127      10 -57.2347
      11 -55.3202      12 -54.4039      13 -54.2869      14 -55.8355      15 -54.3405
      16 -54.4582      17 -55.6527      18 -54.2356      19 -54.3354      20 -55.3780
      21 -54.3912      22 -54.2277      23 -57.4021      24 -55.5125      25 -55.5081
      26 -57.4438      27 -55.4145      28 -55.5194      29 -55.4855      30 -55.3360
      31 -57.3841      32 -57.4302      33 -55.3083      34 -54.1073      35 -54.0634
      36 -55.4233      37 -53.8712      38 -54.1330      39 -55.5677      40 -54.1329
      41 -54.2983      42 -55.2454      43 -54.2596      44 -54.1198      45 -57.2912
      46 -55.3175      47 -55.3990      48 -57.2854      49 -55.2679      50 -55.4705
      51 -55.2390      52 -55.1857      53 -56.9300      54 -57.4817      55 -55.3618
      56 -54.1953      57 -54.2833      58 -55.6897      59 -54.1670      60 -54.2617
      61 -55.9682      62 -54.3733      63 -54.5460      64 -55.3879      65 -54.6547
      66 -54.4978      67 -57.1995      68 -55.3727      69 -55.3750      70 -57.2673
      71 -55.2178      72 -55.3202      73 -55.3645      74 -55.2968      75 -57.3068
      76 -57.1593      77 -55.2905      78 -54.1558      79 -54.2127      80 -55.7377
      81 -54.1210      82 -54.1710      83 -56.4376      84 -55.0204      85 -55.0211
      86 -56.0357      87 -55.1692      88 -54.6093      89 -57.8617      90 -55.5892
      91 -55.5957      92 -57.7075      93 -55.4018      94 -55.4305      95 -55.4129
      96 -55.3898      97 -57.3369      98 -57.2844      99 -55.4372     100 -54.5336
     101 -54.4196     102 -55.8475     103 -54.3021     104 -54.5105     105 -55.4453
     106 -53.7743     107 -53.8370     108 -53.6396     109 -53.9672     110 -54.0324
     111 -70.2542     112 -70.5938     113 -70.8933     114 -70.8581     115 -70.6768
     116 -70.5569     117 -70.5814     118 -70.6801     119 -71.1745     120 -70.7806
     121 -77.2379     122 -75.8206     123 -75.7946     124 -75.9184     125 -75.9736
     126 -76.8563     127 -76.0777     128 -76.1683     129 -76.1291     130 -76.1361
     131 -77.2978     132 -76.0712     133 -75.9243     134 -75.5156     135 -75.7404
     136 -77.1776     137 -75.8325     138 -76.0085     139 -75.9981     140 -75.8718
     141 -77.1034     142 -76.6826     143 -76.4289     144 -76.0486     145 -75.9745
     146 -37.9403     147 -38.0925     148 -37.5943     149 -37.6047     150 -37.7283
     151 -37.7404     152 -37.4634     153 -37.4886     154 -37.7345     155 -37.6348
     156 -38.3937     157 -38.2026     158 -37.2720     159 -37.4067     160 -36.9502
     161 -37.2744     162 -37.3226     163 -37.4090     164 -37.5678     165 -37.4318
     166 -38.2768     167 -38.1021     168 -37.2349     169 -37.7057     170 -37.3990
     171 -37.4253     172 -37.6122     173 -37.7104     174 -38.0243     175 -37.8576
     176 -38.1613     177 -38.2504     178 -37.2536     179 -37.6630     180 -37.3537
     181 -37.1846     182 -37.8601     183 -38.0959     184 -38.1682     185 -37.7313
     186 -38.3131     187 -38.3476     188 -37.6840     189 -37.7238     190 -37.5824
     191 -37.7974     192 -36.8654     193 -37.0248     194 -37.3220     195 -37.5596
     196 -39.8368     197 -36.8041
 
 
 
 E-fermi :  -0.3768     XC(G=0):  -7.3697     alpha+bet : -6.2189


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9705      2.00000
      2     -22.6565      2.00000
      3     -22.6544      2.00000
      4     -22.6285      2.00000
      5     -22.6115      2.00000
      6     -22.5607      2.00000
      7     -22.5182      2.00000
      8     -22.5110      2.00000
      9     -22.4471      2.00000
     10     -22.4244      2.00000
     11     -22.3867      2.00000
     12     -22.3782      2.00000
     13     -22.3374      2.00000
     14     -22.2888      2.00000
     15     -22.2089      2.00000
     16     -22.0810      2.00000
     17     -22.0684      2.00000
     18     -21.9604      2.00000
     19     -21.9106      2.00000
     20     -21.8688      2.00000
     21     -21.8660      2.00000
     22     -21.8429      2.00000
     23     -21.7815      2.00000
     24     -21.7215      2.00000
     25     -21.4751      2.00000
     26     -20.2491      2.00000
     27     -19.9487      2.00000
     28     -19.8819      2.00000
     29     -19.8474      2.00000
     30     -19.7636      2.00000
     31     -19.7267      2.00000
     32     -19.7188      2.00000
     33     -19.6924      2.00000
     34     -19.6468      2.00000
     35     -19.3699      2.00000
     36     -18.1362      2.00000
     37     -18.0947      2.00000
     38     -17.9636      2.00000
     39     -17.9232      2.00000
     40     -17.7372      2.00000
     41     -17.2582      2.00000
     42     -17.1186      2.00000
     43     -17.1011      2.00000
     44     -16.9543      2.00000
     45     -16.8871      2.00000
     46     -16.8307      2.00000
     47     -16.7482      2.00000
     48     -16.6734      2.00000
     49     -16.5785      2.00000
     50     -16.3779      2.00000
     51     -15.9987      2.00000
     52     -15.9406      2.00000
     53     -15.8465      2.00000
     54     -15.7376      2.00000
     55     -15.6045      2.00000
     56     -15.3478      2.00000
     57     -15.2463      2.00000
     58     -15.2445      2.00000
     59     -15.0623      2.00000
     60     -14.9931      2.00000
     61     -14.9742      2.00000
     62     -14.7623      2.00000
     63     -14.7276      2.00000
     64     -14.7046      2.00000
     65     -14.4071      2.00000
     66     -14.3077      2.00000
     67     -14.2813      2.00000
     68     -14.2015      2.00000
     69     -14.1771      2.00000
     70     -14.1567      2.00000
     71     -14.0673      2.00000
     72     -14.0189      2.00000
     73     -13.9752      2.00000
     74     -13.9513      2.00000
     75     -13.9128      2.00000
     76     -13.8550      2.00000
     77     -13.6900      2.00000
     78     -13.6184      2.00000
     79     -13.4698      2.00000
     80     -13.3627      2.00000
     81     -13.0246      2.00000
     82     -12.9021      2.00000
     83     -12.8587      2.00000
     84     -12.7787      2.00000
     85     -12.6437      2.00000
     86     -12.5530      2.00000
     87     -12.5414      2.00000
     88     -12.4859      2.00000
     89     -12.4268      2.00000
     90     -12.2662      2.00000
     91     -12.1505      2.00000
     92     -11.9791      2.00000
     93     -11.9598      2.00000
     94     -11.7253      2.00000
     95     -11.6969      2.00000
     96     -11.6031      2.00000
     97     -11.4386      2.00000
     98     -11.4282      2.00000
     99     -11.2963      2.00000
    100     -11.1984      2.00000
    101     -11.1555      2.00000
    102     -11.0520      2.00000
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    104     -10.9773      2.00000
    105     -10.9536      2.00000
    106     -10.8805      2.00000
    107     -10.8173      2.00000
    108     -10.6681      2.00000
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    110     -10.5486      2.00000
    111     -10.5243      2.00000
    112     -10.5116      2.00000
    113     -10.4002      2.00000
    114     -10.3597      2.00000
    115     -10.3135      2.00000
    116     -10.2512      2.00000
    117     -10.2445      2.00000
    118     -10.1848      2.00000
    119     -10.1638      2.00000
    120     -10.0864      2.00000
    121     -10.0316      2.00000
    122      -9.9877      2.00000
    123      -9.8997      2.00000
    124      -9.7784      2.00000
    125      -9.6929      2.00000
    126      -9.5476      2.00000
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    128      -9.3971      2.00000
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    131      -9.1551      2.00000
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    134      -9.0219      2.00000
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    136      -8.8379      2.00000
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    138      -8.7810      2.00000
    139      -8.7709      2.00000
    140      -8.6859      2.00000
    141      -8.6765      2.00000
    142      -8.4493      2.00000
    143      -8.3813      2.00000
    144      -8.3285      2.00000
    145      -8.2633      2.00000
    146      -8.1197      2.00000
    147      -8.0840      2.00000
    148      -8.0645      2.00000
    149      -7.9918      2.00000
    150      -7.8881      2.00000
    151      -7.8435      2.00000
    152      -7.8279      2.00000
    153      -7.7797      2.00000
    154      -7.7718      2.00000
    155      -7.6948      2.00000
    156      -7.6526      2.00000
    157      -7.6104      2.00000
    158      -7.5537      2.00000
    159      -7.5076      2.00000
    160      -7.4057      2.00000
    161      -7.3691      2.00000
    162      -7.3260      2.00000
    163      -7.2764      2.00000
    164      -7.1943      2.00000
    165      -7.1737      2.00000
    166      -7.1370      2.00000
    167      -7.1222      2.00000
    168      -7.1024      2.00000
    169      -7.0952      2.00000
    170      -7.0777      2.00000
    171      -7.0337      2.00000
    172      -7.0131      2.00000
    173      -6.9966      2.00000
    174      -6.9875      2.00000
    175      -6.9447      2.00000
    176      -6.9142      2.00000
    177      -6.8927      2.00000
    178      -6.8685      2.00000
    179      -6.8364      2.00000
    180      -6.8040      2.00000
    181      -6.7913      2.00000
    182      -6.7743      2.00000
    183      -6.7285      2.00000
    184      -6.7189      2.00000
    185      -6.6659      2.00000
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    187      -6.6389      2.00000
    188      -6.6140      2.00000
    189      -6.5664      2.00000
    190      -6.5500      2.00000
    191      -6.4969      2.00000
    192      -6.4552      2.00000
    193      -6.4372      2.00000
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    195      -6.3766      2.00000
    196      -6.3566      2.00000
    197      -6.3536      2.00000
    198      -6.3330      2.00000
    199      -6.3129      2.00000
    200      -6.2712      2.00000
    201      -6.2469      2.00000
    202      -6.2062      2.00000
    203      -6.1748      2.00000
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    205      -6.1254      2.00000
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    211      -5.9840      2.00000
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    220      -5.8040      2.00000
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    222      -5.7454      2.00000
    223      -5.7350      2.00000
    224      -5.6894      2.00000
    225      -5.6686      2.00000
    226      -5.6590      2.00000
    227      -5.6146      2.00000
    228      -5.5938      2.00000
    229      -5.5525      2.00000
    230      -5.5291      2.00000
    231      -5.5100      2.00000
    232      -5.4963      2.00000
    233      -5.4920      2.00000
    234      -5.4405      2.00000
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    236      -5.3740      2.00000
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    240      -5.2838      2.00000
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    242      -5.2338      2.00000
    243      -5.2155      2.00000
    244      -5.1846      2.00000
    245      -5.1636      2.00000
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    250      -5.0489      2.00000
    251      -5.0339      2.00000
    252      -4.9861      2.00000
    253      -4.9534      2.00000
    254      -4.9433      2.00000
    255      -4.9157      2.00000
    256      -4.8943      2.00000
    257      -4.8291      2.00000
    258      -4.8163      2.00000
    259      -4.7978      2.00000
    260      -4.7620      2.00000
    261      -4.7452      2.00000
    262      -4.7138      2.00000
    263      -4.6722      2.00000
    264      -4.6203      2.00000
    265      -4.6061      2.00000
    266      -4.5403      2.00000
    267      -4.4695      2.00000
    268      -4.3796      2.00000
    269      -4.3172      2.00000
    270      -4.2955      2.00000
    271      -4.2735      2.00000
    272      -4.1269      2.00000
    273      -4.1220      2.00000
    274      -4.0908      2.00000
    275      -4.0600      2.00000
    276      -3.9705      2.00000
    277      -3.9688      2.00000
    278      -3.8491      2.00000
    279      -3.7932      2.00000
    280      -3.6871      2.00000
    281      -3.5913      2.00000
    282      -3.5505      2.00000
    283      -3.4320      2.00000
    284      -3.4255      2.00000
    285      -3.4026      2.00000
    286      -3.3830      2.00000
    287      -3.2438      2.00000
    288      -3.1151      2.00000
    289      -3.0390      2.00000
    290      -2.9651      2.00000
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    293      -2.8539      2.00000
    294      -2.8489      2.00000
    295      -2.8270      2.00000
    296      -2.7915      2.00000
    297      -2.7625      2.00000
    298      -2.7330      2.00000
    299      -2.7193      2.00000
    300      -2.6601      2.00000
    301      -2.6149      2.00000
    302      -2.6046      2.00000
    303      -2.5785      2.00000
    304      -2.5365      2.00000
    305      -2.4920      2.00000
    306      -2.4711      2.00000
    307      -2.4518      2.00000
    308      -2.3680      2.00000
    309      -2.3528      2.00000
    310      -2.3477      2.00000
    311      -2.3325      2.00000
    312      -2.2975      2.00000
    313      -2.2791      2.00000
    314      -2.2653      2.00000
    315      -2.2109      2.00000
    316      -2.1951      2.00000
    317      -2.1637      2.00000
    318      -2.0567      2.00000
    319      -1.9687      2.00000
    320      -1.9160      2.00000
    321      -1.8813      2.00000
    322      -1.8378      2.00000
    323      -1.8281      2.00000
    324      -1.7957      2.00000
    325      -1.7857      2.00000
    326      -1.7691      2.00000
    327      -1.7507      2.00000
    328      -1.7215      2.00000
    329      -1.6706      2.00000
    330      -1.6255      2.00000
    331      -1.6191      2.00000
    332      -1.5464      2.00000
    333      -1.5314      2.00000
    334      -1.4848      2.00000
    335      -1.4728      2.00000
    336      -1.4490      2.00000
    337      -1.4323      2.00000
    338      -1.3881      2.00000
    339      -1.3614      2.00000
    340      -1.2955      2.00000
    341      -1.1860      2.00000
    342      -0.8649      2.00301
    343      -0.6951      2.04690
    344      -0.6243      2.07087
    345      -0.5357      1.97726
    346      -0.5119      1.90197
    347       0.5120     -0.00000
    348       0.6084     -0.00000
    349       0.8062     -0.00000
    350       0.8667     -0.00000
    351       1.0424     -0.00000
    352       1.1696     -0.00000
    353       1.6251     -0.00000
    354       1.6469     -0.00000
    355       1.7982     -0.00000
    356       1.8211     -0.00000
    357       1.8688     -0.00000
    358       1.9340     -0.00000
    359       1.9528     -0.00000
    360       2.1367     -0.00000
    361       2.2001     -0.00000
    362       2.7031     -0.00000
    363       2.9415     -0.00000
    364       3.0405     -0.00000
    365       3.0553     -0.00000
    366       3.1014     -0.00000
    367       3.1931     -0.00000
    368       3.2231     -0.00000
    369       3.2483     -0.00000
    370       3.3302     -0.00000
    371       3.3400     -0.00000
    372       3.3840     -0.00000
    373       3.4088     -0.00000
    374       3.5066     -0.00000
    375       3.5732     -0.00000
    376       3.5778     -0.00000
    377       3.6169     -0.00000
    378       3.6376     -0.00000
    379       3.7173     -0.00000
    380       3.8033     -0.00000
    381       3.8410     -0.00000
    382       4.0153     -0.00000
    383       4.0954     -0.00000
    384       4.2010     -0.00000
    385       4.4251     -0.00000
    386       4.5852     -0.00000
    387       4.6274     -0.00000
    388       4.6620     -0.00000
    389       4.6829     -0.00000
    390       4.6967     -0.00000
    391       4.7535     -0.00000
    392       4.7909     -0.00000
    393       4.8304     -0.00000
    394       4.8511     -0.00000
    395       4.9007     -0.00000
    396       4.9640      0.00000
    397       4.9850      0.00000
    398       5.0156      0.00000
    399       5.0382      0.00000
    400       5.0615      0.00000
    401       5.0770      0.00000
    402       5.1202      0.00000
    403       5.1283      0.00000
    404       5.1627      0.00000
    405       5.2516      0.00000
    406       5.2759      0.00000
    407       5.4041      0.00000
    408       5.4465      0.00000
    409       5.5004      0.00000
    410       5.5653      0.00000
    411       5.6356      0.00000
    412       5.7016      0.00000
    413       5.7375      0.00000
    414       5.8330      0.00000
    415       5.9097      0.00000
    416       5.9780      0.00000
    417       6.0193      0.00000
    418       6.1147      0.00000
    419       6.1780      0.00000
    420       6.2079      0.00000
    421       6.2484      0.00000
    422       6.3109      0.00000
    423       6.3591      0.00000
    424       6.3933      0.00000
    425       6.3990      0.00000
    426       6.4642      0.00000
    427       6.5444      0.00000
    428       6.6003      0.00000
    429       6.6269      0.00000
    430       6.7052      0.00000
    431       6.7368      0.00000
    432       6.7527      0.00000
    433       6.7669      0.00000
    434       6.8161      0.00000
    435       6.8271      0.00000
    436       6.8843      0.00000
    437       6.9157      0.00000
    438       6.9477      0.00000
    439       6.9673      0.00000
    440       7.0326      0.00000
    441       7.0383      0.00000
    442       7.0652      0.00000
    443       7.1122      0.00000
    444       7.1668      0.00000
    445       7.1765      0.00000
    446       7.2109      0.00000
    447       7.2477      0.00000
    448       7.2599      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
 10.143  13.487  -0.001  -0.002  -0.003   0.004   0.007   0.011
 13.487  17.932  -0.001  -0.003  -0.005   0.006   0.009   0.015
 -0.001  -0.001  -4.303   0.005  -0.003   8.420  -0.008   0.004
 -0.002  -0.003   0.005  -4.290   0.002  -0.008   8.399  -0.004
 -0.003  -0.005  -0.003   0.002  -4.288   0.004  -0.004   8.395
  0.004   0.006   8.420  -0.008   0.004 -18.609   0.013  -0.004
  0.007   0.009  -0.008   8.399  -0.004   0.013 -18.577   0.011
  0.011   0.015   0.004  -0.004   8.395  -0.004   0.011 -18.568
 total augmentation occupancy for first ion, spin component:           1
  9.139  -4.365  -0.448  -0.027  -0.313  -0.105  -0.003  -0.070
 -4.365   2.236   0.283   0.049   0.240   0.067   0.002   0.045
 -0.448   0.283   1.885  -0.202   0.248   0.204  -0.039   0.035
 -0.027   0.049  -0.202   1.400   0.208  -0.040   0.119   0.027
 -0.313   0.240   0.248   0.208   1.532   0.035   0.027   0.131
 -0.105   0.067   0.204  -0.040   0.035   0.026  -0.007   0.006
 -0.003   0.002  -0.039   0.119   0.027  -0.007   0.011   0.003
 -0.070   0.045   0.035   0.027   0.131   0.006   0.003   0.013


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   900.29908   900.29908   900.29908
  Ewald   -3799.56488    78.71337 -2992.40675  -178.69652  2245.30200  1109.77672
  Hartree  6006.06956  9650.65188  6509.16127  -309.63717  1152.02893   204.36436
  E(xc)   -2772.87461 -2774.78287 -2772.56137     1.02283     5.69410     4.85555
  Local  -10841.02593-18455.95565-12209.56623   516.02335 -3328.01574 -1235.33968
  n-local -1260.28526 -1259.23239 -1258.41498    -8.25648    -0.32795    -5.09254
  augment   137.04107   139.30751   140.77688    -0.37526     2.33129     0.26484
  Kinetic 11611.28502 11706.81277 11666.08492   -17.44513   -75.68123   -74.76803
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -19.0559568    -14.1862990    -16.6271566      2.6356154      1.3313926      4.0612294
  in kB      -12.4902109     -9.2983977    -10.8982558      1.7275119      0.8726602      2.6619294
  external PRESSURE =     -10.8956215 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2444.40
      direct lattice vectors                 reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210 -0.033676850     0.000000000  0.074235440  0.000185589
     0.000000000 -0.033676850 13.470739210     0.000000000  0.000185589  0.074235440

  length of vectors
    13.470739210 13.470781306 13.470781306     0.074234976  0.074235672  0.074235672


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.479E+02 -.129E+02 -.763E+02   0.515E+02 0.140E+02 0.785E+02   -.357E+01 -.115E+01 -.225E+01   0.194E-03 -.430E-02 0.113E-03
   -.558E+02 0.698E+02 -.960E+02   0.563E+02 -.705E+02 0.966E+02   -.528E+00 0.639E+00 -.582E+00   0.224E-02 -.121E-02 0.289E-03
   -.524E+02 -.257E+02 -.185E+02   0.531E+02 0.268E+02 0.182E+02   -.630E+00 -.107E+01 0.214E+00   0.233E-02 -.219E-02 -.870E-04
   -.298E+02 -.360E+01 -.327E+01   0.334E+02 0.445E+01 0.591E+01   -.357E+01 -.836E+00 -.264E+01   0.225E-02 -.424E-02 0.690E-03
   -.551E+02 -.770E+02 -.448E+01   0.553E+02 0.804E+02 0.282E+01   -.190E+00 -.340E+01 0.166E+01   0.178E-02 -.280E-02 -.251E-04
   -.592E+02 -.838E+01 0.242E+01   0.587E+02 0.887E+01 -.357E+01   0.532E+00 -.483E+00 0.113E+01   0.891E-03 -.252E-02 -.338E-03
   -.395E+02 0.109E+03 -.434E+02   0.390E+02 -.110E+03 0.431E+02   0.462E+00 0.109E+01 0.274E+00   0.454E-03 -.135E-02 -.886E-03
   -.350E+02 0.149E+03 -.125E+03   0.348E+02 -.152E+03 0.126E+03   0.272E+00 0.296E+01 -.118E+01   0.159E-02 -.249E-03 -.218E-03
   -.960E+01 0.702E+02 0.268E+02   0.707E+01 -.710E+02 -.302E+02   0.253E+01 0.800E+00 0.347E+01   -.415E-03 -.142E-02 -.186E-02
   -.443E+02 0.218E+02 0.223E+02   0.414E+02 -.237E+02 -.252E+02   0.290E+01 0.193E+01 0.287E+01   0.241E-03 -.770E-03 -.201E-02
   -.333E+02 0.231E+02 0.725E+01   0.347E+02 -.206E+02 -.167E+01   -.133E+01 -.251E+01 -.558E+01   0.148E-02 -.309E-03 0.450E-03
   -.974E+02 -.440E+02 0.116E+03   0.989E+02 0.447E+02 -.117E+03   -.153E+01 -.699E+00 0.129E+01   0.184E-02 0.665E-03 0.783E-03
   -.608E+02 -.905E+02 0.920E+02   0.628E+02 0.920E+02 -.926E+02   -.195E+01 -.148E+01 0.603E+00   0.226E-02 0.766E-03 -.752E-03
   0.360E+02 -.257E+01 0.102E+03   -.361E+02 -.653E+00 -.108E+03   0.106E+00 0.321E+01 0.675E+01   0.143E-02 -.381E-03 -.101E-02
   0.147E+03 0.619E+02 -.577E+01   -.149E+03 -.625E+02 0.682E+01   0.134E+01 0.620E+00 -.105E+01   0.121E-02 -.989E-03 -.766E-03
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   0.113E+02 -.744E+01 0.424E+02   -.106E+02 0.776E+01 -.483E+02   -.759E+00 -.321E+00 0.589E+01   -.821E-03 -.735E-04 0.326E-04
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   0.380E+02 0.213E+02 0.613E+02   -.415E+02 -.220E+02 -.659E+02   0.352E+01 0.615E+00 0.463E+01   0.139E-05 0.117E-02 0.894E-03
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   -.145E+02 0.258E+02 0.247E+02   0.167E+02 -.273E+02 -.298E+02   -.222E+01 0.150E+01 0.507E+01   -.481E-03 0.577E-03 0.538E-03
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   0.563E+02 0.237E+01 0.315E+02   -.619E+02 -.420E+01 -.358E+02   0.559E+01 0.183E+01 0.431E+01   0.114E-03 -.569E-03 -.203E-03
   0.940E+01 -.184E+02 0.176E+02   -.123E+02 0.202E+02 -.225E+02   0.289E+01 -.184E+01 0.485E+01   0.623E-03 0.190E-04 0.689E-03
 -----------------------------------------------------------------------------------------------
   0.902E+01 0.445E+01 0.605E+02   0.622E-12 0.111E-11 0.249E-12   -.901E+01 -.450E+01 -.604E+02   -.490E-01 -.181E-01 -.224E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     12.59965      5.96365     11.85053        -0.021254     -0.033741      0.007007
      0.29576      6.65838     12.44705         0.001982     -0.016087      0.008524
      0.38527      7.93219     11.86883        -0.008136     -0.009550     -0.002956
     12.77557      8.04914     10.83939        -0.004667      0.005905     -0.005657
      1.30956      8.87379     12.30450        -0.001417     -0.003823     -0.008338
      2.12047      8.45434     13.35199         0.000607      0.001111     -0.022163
      2.04446      7.20437      0.44033         0.012690      0.004445     -0.004421
      1.13537      6.25432     -0.00524         0.003121     -0.000701     -0.002118
      2.89706      7.17021      1.65462         0.001294     -0.000930      0.001077
      3.01633      9.31415      0.72202         0.018284      0.027376     -0.005792
      3.65996      9.05811      3.08660        -0.000377     -0.004167     -0.000039
      4.59280     10.08261      3.22687         0.000221      0.003056      0.002811
      4.67718     10.79309      4.42465         0.001171      0.005443      0.012318
      3.82357     10.45464      5.47285         0.000921     -0.009896     -0.008340
      2.89545      9.41472      5.34028        -0.001477     -0.002327     -0.004825
      2.81326      8.71624      4.15038        -0.001743      0.004326      0.006484
      4.46600     12.25195      6.98725        -0.008201     -0.009209      0.008313
      5.85411     12.35203      7.01550         0.001992     -0.009477      0.002139
      6.43615      0.01112      7.61933         0.001334      0.001810     -0.000235
      5.62449      1.01792      8.14270        -0.000637      0.003455      0.002507
      4.23179      0.92575      8.06942         0.001691      0.002328     -0.002673
      3.65722     13.27437      7.46897         0.001920     -0.003615      0.005579
      7.17973      2.03828      9.83537         0.012341     -0.012794      0.008889
      7.29838      3.40599     10.40568         0.003869      0.003842      0.006492
      6.33915      4.21992      9.79552        -0.001301      0.014442      0.006026
      5.65414      3.42540      8.75706        -0.008089      0.006081     -0.013828
      6.13277      5.54955     10.14622         0.005425      0.008009      0.005379
      7.00725      6.03014     11.11168        -0.005246      0.006796      0.002773
      7.98667      5.22432     11.69701         0.001429      0.001289      0.007489
      8.15831      3.88019     11.38879        -0.004958      0.009931      0.007469
      8.84010      6.07751     12.54840         0.007201     -0.007378      0.012823
      7.20074      7.42204     11.59373        -0.009851      0.015802     -0.006309
      9.26221      8.53440     12.53284        -0.007800      0.000225     -0.001952
     10.26699      8.50723      0.03319        -0.007760      0.002060     -0.003648
     11.25766      9.47804      0.06000         0.011315      0.017643     -0.013498
     11.22611     10.49748     12.62014         0.010323     -0.000204     -0.002498
     10.18880     10.60384     11.69490         0.019964      0.004654     -0.000533
      9.20795      9.62028     11.64431        -0.005694     -0.009947     -0.000677
     12.58152     11.97250      0.39295         0.010903      0.004821      0.014215
      0.45061     12.10352      0.76818        -0.002513     -0.003583     -0.016290
      0.76885     12.49760      2.07314         0.001778     -0.004464     -0.008167
     13.20764     12.79288      2.96479         0.000405      0.002034     -0.009534
     11.87330     12.77015      2.53624         0.006224      0.000173     -0.004785
     11.55500     12.34566      1.26319         0.006398      0.001075     -0.017358
     12.55673     12.30406      5.25637         0.001633     -0.019346     -0.010659
     12.61076     13.01680      6.53575        -0.016247     -0.006808      0.018377
      0.19284      0.46769      6.50495        -0.009302     -0.017554     -0.006737
      0.67409      0.52228      5.08100        -0.000345     -0.000306      0.000850
      0.61365      1.15479      7.63953        -0.000545     -0.010128     -0.005811
     13.31710      0.94323      8.78829         0.013490      0.008435     -0.014095
     12.15315      0.17991      8.76299         0.007503      0.000482      0.005077
     11.78735     12.87058      7.64010        -0.009797     -0.005401     -0.004720
     11.45878      0.28222     10.05751         0.007458     -0.001888     -0.008108
      0.04780      1.46900     10.20015        -0.008397      0.007534      0.000601
     11.92461      1.44407     12.21373        -0.003680      0.008379      0.009810
     10.57429      1.45500     12.61093         0.004994      0.000368     -0.000130
     10.21012      1.92965      0.41063         0.001030     -0.001422      0.003839
     11.18367      2.39219      1.29750         0.011012     -0.003572     -0.007150
     12.52882      2.36183      0.92318        -0.002736      0.001692      0.008404
     12.90096      1.86189     13.13707        -0.004235     -0.001272     -0.007233
      9.78814      3.37751      3.05472         0.006222      0.001905     -0.003413
      8.84229      4.02317      2.25093         0.012291     -0.007889     -0.004928
      7.77452      4.70205      2.84175        -0.008994     -0.000604      0.007197
      7.64364      4.73974      4.22764         0.004675     -0.008561     -0.001194
      8.58640      4.07984      5.02869        -0.017062      0.002168     -0.005922
      9.64744      3.39656      4.44991         0.000983      0.000760      0.000624
      5.41021      5.36191      5.39087        -0.010246     -0.003139     -0.004404
      5.13551      6.50202      6.33617        -0.019802     -0.004978      0.003672
      6.24376      7.35756      6.32539        -0.007536     -0.007910     -0.005275
      7.18591      6.87048      5.29688        -0.017857     -0.006273      0.009656
      6.39219      8.43617      7.19259        -0.007950     -0.003021     -0.002388
      5.32273      8.63977      8.05212         0.009069     -0.002925     -0.007922
      4.16905      7.85415      8.01229         0.001887      0.006775      0.006733
      4.04259      6.75122      7.16603        -0.002398      0.002812     -0.001102
      3.16700      8.47698      8.92170         0.016344      0.000135     -0.003703
      5.12523      9.73813      9.02534        -0.009140     -0.007949      0.007464
      3.06104     10.76550      9.99082        -0.005232     -0.001797      0.004769
      1.69756     10.91801      9.71737        -0.012365      0.012259      0.005304
      1.02841     12.08812     10.06630        -0.001234      0.010547     -0.001617
      1.73292     13.16902     10.60447         0.000786      0.002497      0.003796
      3.06266     12.97252     10.99335         0.000557      0.007495      0.003128
      3.72019     11.77481     10.71297        -0.011024      0.014634      0.008093
      1.49230      3.62200     10.04562         0.005633      0.000671      0.011008
      0.09211      3.04433     10.19822         0.004454      0.000642     -0.015529
     12.56785      3.57130      9.20754        -0.009812      0.003828      0.007047
     12.96529      4.28769      8.12937        -0.010731     -0.003131      0.005964
      0.90391      4.51166      7.85423         0.013090      0.007214     -0.010368
      1.85940      4.16688      8.74744        -0.010766     -0.005710     -0.005140
     11.07639      5.85406      7.91314         0.011551      0.019106     -0.030423
     10.86955      6.98138      6.99603         0.015949     -0.019929     -0.006299
     11.51688      6.69563      5.78484         0.006323      0.008999     -0.013757
     12.30624      5.45168      5.97483        -0.002224     -0.000424      0.000041
     11.39400      7.52227      4.66929        -0.009412      0.004528     -0.000138
     10.63430      8.66908      4.88004        -0.014495      0.010342      0.018759
     10.10959      9.00196      6.13124        -0.004724     -0.010757      0.014133
     10.18636      8.16506      7.23359        -0.004295      0.003577     -0.000761
      9.33238     10.25073      6.00530        -0.004423      0.007684      0.002799
     10.10215      9.65426      3.89949        -0.008845     -0.001129      0.031005
      8.61577     11.68379      4.11783        -0.006534     -0.002864      0.002516
      7.82168     11.57281      2.97139        -0.012071      0.006553     -0.002378
      7.02791     12.64492      2.55829         0.010752     -0.015003      0.006410
      7.03040      0.36200      3.33780        -0.001940      0.008356      0.002043
      7.86985      0.48672      4.45077         0.008089     -0.003946      0.009418
      8.66299     12.89615      4.81855        -0.006797      0.006581      0.006489
      5.58230      1.72413      1.93970         0.008038     -0.005084      0.008646
      4.39338      2.45190      2.04397        -0.006850      0.003680      0.003487
      3.75285      2.86610      0.87833         0.004460     -0.002012      0.012150
      4.27969      2.51651     13.09314         0.006789     -0.006842      0.007153
      5.46438      1.78464     13.01264         0.002462     -0.005891      0.013477
      6.13490      1.41207      0.69553        -0.002920     -0.003436     -0.006057
     12.06028      6.85566     10.93448        -0.004722     -0.009073      0.007888
      3.39891      8.48633      1.81231         0.008308     -0.007076     -0.000204
      6.18631      2.12649      8.82676         0.000236     -0.001244     -0.008012
      8.40323      7.41466     12.34445        -0.009544     -0.002505      0.003907
     13.38812     13.00230      4.36219         0.006283     -0.002240     -0.004567
     12.28323      1.02791     10.89947        -0.004524      0.005616     -0.000480
      6.71931      5.61690      4.88134        -0.005444      0.000853     -0.009121
      3.76769      9.64368      9.45921        -0.013417      0.006069      0.014633
     12.04790      5.02003      7.32197         0.000603      0.001024      0.004820
      9.30951     10.56480      4.64203        -0.008926      0.001443     -0.004965
      3.78471     11.07766      6.69401         0.008092      0.003864      0.014117
     12.17377      4.84276     12.09870        -0.015380     -0.019420      0.001466
     12.53251      8.95498     10.05489         0.002184      0.022827     -0.020753
      3.09732      6.24005      2.42034        -0.003590     -0.031835      0.011613
      3.32420     10.48742      0.58281         0.003329      0.008125      0.005452
     12.25579     11.44052     12.60953         0.019977      0.015270     -0.002310
      7.76177      1.02342     10.17753        -0.002986     -0.011933      0.003404
      4.79897      3.80283      7.96742        -0.004841      0.002158     -0.010566
      9.75841      5.71370     13.26540         0.008097      0.018418      0.014503
      6.48746      8.39110     11.38071         0.004017      0.018290     -0.002377
     10.93682      2.76418      2.60993         0.002130      0.001402     -0.004290
     11.94777     11.26984      5.01618         0.011081      0.012905     -0.013701
      1.50134      1.25970      4.57719         0.009521      0.003377      0.004901
     10.35103     13.28645     10.27581         0.002488     -0.007822     -0.009568
      2.25558      3.69256     11.01548         0.011091     -0.001995     -0.006530
      1.23401      0.98933     10.83849        -0.002605     -0.004950     -0.007190
      4.71010      4.41291      5.10489         0.006500     -0.011405     -0.010513
      8.18010      7.43009      4.85582         0.006037     -0.000460     -0.012494
      2.02830      8.07603      9.13308        -0.010287     -0.006559      0.005647
      5.93856     10.57784      9.36410        -0.011829      0.011968      0.007537
      6.20154      1.43439      3.14399         0.015427     -0.016231     -0.010101
     10.52180      5.64575      8.99077        -0.017407      0.003518      0.005034
     13.05884      4.88971      5.19875        -0.006084     -0.000193      0.008778
      8.77629     10.86908      6.91017         0.010476     -0.011183     -0.020109
     10.24494      9.67581      2.69207         0.011453     -0.014010      0.004123
      1.35140      9.88090     11.89573         0.012011      0.003348      0.006259
      1.04081      5.26899      0.45067        -0.014360     -0.017939     -0.003137
      5.22730     10.35453      2.38597        -0.003772     -0.003092      0.004677
      5.38506     11.61451      4.51838        -0.003606     -0.000569      0.015442
      2.21838      9.19642      6.16680         0.004881      0.003841     -0.002487
      2.07268      7.92523      4.03612         0.000794     -0.000383     -0.016497
      6.49776     11.54601      6.67067        -0.009671     -0.007262     -0.000501
      7.51989      0.06933      7.70692        -0.007062      0.000294      0.004096
      3.60805      1.70844      8.49464         0.010858      0.005335      0.004794
      2.57990     13.13038      7.46217         0.001114     -0.001014      0.000705
      5.37134      6.16835      9.67411         0.005426      0.002192     -0.001718
      8.93636      3.27129     11.84929        -0.001724      0.004349      0.006418
     10.28865      7.69736      0.75389         0.001084      0.001250      0.006146
     12.03283      9.43174      0.82244         0.022038      0.013502      0.007137
     10.14557     11.45327     11.01651         0.005911      0.007335     -0.013619
      8.40470      9.71055     10.91482        -0.014313     -0.011064     -0.012952
      1.24798     11.84555      0.07114        -0.002680      0.000862      0.002784
      1.81121     12.53026      2.39228        -0.007475     -0.000458      0.003339
     11.07557     13.06036      3.21964         0.008587     -0.001225     -0.000275
     10.51554     12.27544      0.94595         0.004805      0.002712     -0.004414
      1.47681      1.81783      7.60634         0.001875     -0.000685      0.018128
     10.92449     12.20255      7.67431         0.010099      0.002787     -0.020742
      9.80710      1.08397     11.93363         0.009093      0.000314     -0.000544
      9.16220      1.88966      0.70731         0.011830     -0.001463     -0.002442
     13.28763      2.67917      1.64014        -0.003368      0.000129      0.006873
      0.48787      1.82446     12.88052        -0.000726     -0.000442     -0.000973
      8.97329      4.06361      1.17332         0.013614     -0.002550     -0.011447
      7.05785      5.23871      2.21827        -0.000404     -0.001859     -0.000581
      8.49597      4.12582      6.11615        -0.013896      0.007228      0.006438
     10.39603      2.89106      5.06168         0.005344      0.000606     -0.001143
      7.26636      9.08706      7.19923        -0.013052      0.004362      0.009235
      3.14711      6.13376      7.15070         0.007516     -0.005881     -0.011228
      1.12284     10.11611      9.26084         0.004524      0.003696      0.004635
     13.42965     12.11079      9.90567         0.001477      0.004791     -0.003731
      3.59305      0.30363     11.54127        -0.009648      0.010534     -0.001417
      4.76045     11.65440     11.00451        -0.019897      0.007944      0.001597
     13.22997      3.34197     11.20804         0.000364      0.024004     -0.004280
     11.51130      3.40408      9.41244        -0.004888      0.001520     -0.005096
      1.17794      4.99089      6.91396        -0.000326     -0.002955     -0.002586
      2.91187      4.38248      8.56891         0.006959     -0.001405     -0.004830
     11.82911      7.27604      3.70016         0.006281     -0.020999      0.005378
      9.73556      8.40793      8.19620        -0.007991      0.017316     -0.005217
      7.80017     10.63450      2.41731        -0.005645      0.003210      0.004451
      6.37238     12.53163      1.69543         0.018120     -0.011576      0.008526
      7.85576      1.42344      5.00446         0.004955     -0.002815     -0.001890
      9.29442     12.98955      5.70041        -0.014836      0.010421     -0.005515
      4.00349      2.69760      3.03277         0.002623      0.003123      0.003705
      2.83240      3.44760      0.95415         0.011815      0.001392      0.013666
      5.88372      1.50991     12.04454         0.003116     -0.002963      0.002579
      7.07175      0.86189      0.61897         0.001514     -0.004138     -0.006557
     11.27523      6.60506     10.32500        -0.001256     -0.005757      0.000904
      3.76187      2.84445     12.19360        -0.002013     -0.004874      0.003678
 -----------------------------------------------------------------------------------
    total drift:                               -0.036077     -0.066853      0.047196


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.5042317957 eV

  energy  without entropy=    -1428.5539468924  energy(sigma->0) =    -1428.52080349
 
 d Force = 0.1049829E-02[ 0.513E-03, 0.159E-02]  d Energy = 0.1050310E-02-0.481E-06
 d Force = 0.1206506E+01[ 0.121E+01, 0.121E+01]  d Ewald  = 0.1206506E+01 0.370E-06


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.001050  1 .order   -0.001050   -0.001587   -0.000513
  (g-gl).g = 0.444E-02      g.g   = 0.436E-02  gl.gl    = 0.156E-01
 g(Force)  = 0.436E-02   g(Stress)= 0.000E+00 ortho     = 0.916E-04
 gamma     =   0.28436
 trial     =   0.36141
 opt step  =   0.53411  (harmonic =   0.53411) maximal distance =0.00111143
 next E    = -1428.504354   (d E  =  -0.00117)


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




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



 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.8701411E-04  (-0.2613350E-02)
 number of electron     692.0000056 magnetization 
 augmentation part       29.5168035 magnetization 

  free energy =  -0.142850432079E+04  energy without entropy=  -0.142855404867E+04


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




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



 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.4833485E-04  (-0.6552417E-04)
 number of electron     692.0000056 magnetization 
 augmentation part       29.5165502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9538
  0.9538

  free energy =  -0.142850436912E+04  energy without entropy=  -0.142855404140E+04


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




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



 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.3366396E-05  (-0.2306527E-05)
 number of electron     692.0000056 magnetization 
 augmentation part       29.5165502 magnetization 

  free energy =  -0.142850436576E+04  energy without entropy=  -0.142855406414E+04


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7089  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -57.1257       2 -55.2135       3 -55.2331       4 -57.1485       5 -55.0773
       6 -55.2794       7 -55.2939       8 -55.1799       9 -57.2124      10 -57.2342
      11 -55.3203      12 -54.4039      13 -54.2872      14 -55.8350      15 -54.3401
      16 -54.4584      17 -55.6525      18 -54.2365      19 -54.3359      20 -55.3784
      21 -54.3922      22 -54.2285      23 -57.4015      24 -55.5133      25 -55.5087
      26 -57.4438      27 -55.4151      28 -55.5199      29 -55.4862      30 -55.3366
      31 -57.3841      32 -57.4306      33 -55.3076      34 -54.1068      35 -54.0630
      36 -55.4224      37 -53.8710      38 -54.1331      39 -55.5668      40 -54.1318
      41 -54.2975      42 -55.2439      43 -54.2594      44 -54.1188      45 -57.2911
      46 -55.3182      47 -55.3994      48 -57.2839      49 -55.2685      50 -55.4712
      51 -55.2395      52 -55.1861      53 -56.9296      54 -57.4812      55 -55.3612
      56 -54.1950      57 -54.2830      58 -55.6893      59 -54.1672      60 -54.2617
      61 -55.9680      62 -54.3737      63 -54.5460      64 -55.3877      65 -54.6551
      66 -54.4977      67 -57.2001      68 -55.3721      69 -55.3745      70 -57.2677
      71 -55.2174      72 -55.3193      73 -55.3640      74 -55.2966      75 -57.3070
      76 -57.1590      77 -55.2898      78 -54.1559      79 -54.2125      80 -55.7374
      81 -54.1210      82 -54.1708      83 -56.4378      84 -55.0218      85 -55.0223
      86 -56.0364      87 -55.1692      88 -54.6093      89 -57.8626      90 -55.5888
      91 -55.5953      92 -57.7081      93 -55.4014      94 -55.4301      95 -55.4126
      96 -55.3894      97 -57.3366      98 -57.2848      99 -55.4379     100 -54.5338
     101 -54.4195     102 -55.8483     103 -54.3032     104 -54.5106     105 -55.4465
     106 -53.7748     107 -53.8369     108 -53.6399     109 -53.9671     110 -54.0326
     111 -70.2550     112 -70.5918     113 -70.8921     114 -70.8590     115 -70.6747
     116 -70.5557     117 -70.5820     118 -70.6770     119 -71.1757     120 -70.7806
     121 -77.2357     122 -75.8221     123 -75.7925     124 -75.9178     125 -75.9721
     126 -76.8569     127 -76.0758     128 -76.1687     129 -76.1281     130 -76.1372
     131 -77.2970     132 -76.0727     133 -75.9207     134 -75.5141     135 -75.7401
     136 -77.1765     137 -75.8340     138 -76.0085     139 -75.9996     140 -75.8708
     141 -77.1038     142 -76.6844     143 -76.4295     144 -76.0485     145 -75.9750
     146 -37.9417     147 -38.0945     148 -37.5948     149 -37.6044     150 -37.7295
     151 -37.7419     152 -37.4640     153 -37.4899     154 -37.7361     155 -37.6373
     156 -38.3935     157 -38.2035     158 -37.2733     159 -37.4077     160 -36.9524
     161 -37.2757     162 -37.3216     163 -37.4091     164 -37.5667     165 -37.4330
     166 -38.2768     167 -38.1013     168 -37.2351     169 -37.7058     170 -37.3993
     171 -37.4263     172 -37.6133     173 -37.7107     174 -38.0256     175 -37.8597
     176 -38.1599     177 -38.2497     178 -37.2524     179 -37.6640     180 -37.3537
     181 -37.1848     182 -37.8657     183 -38.0946     184 -38.1661     185 -37.7303
     186 -38.3137     187 -38.3489     188 -37.6827     189 -37.7226     190 -37.5823
     191 -37.7966     192 -36.8651     193 -37.0243     194 -37.3208     195 -37.5589
     196 -39.8367     197 -36.8054
 
 
 
 E-fermi :  -0.3764     XC(G=0):  -7.3698     alpha+bet : -6.2189


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9733      2.00000
      2     -22.6535      2.00000
      3     -22.6508      2.00000
      4     -22.6266      2.00000
      5     -22.6096      2.00000
      6     -22.5601      2.00000
      7     -22.5183      2.00000
      8     -22.5110      2.00000
      9     -22.4493      2.00000
     10     -22.4232      2.00000
     11     -22.3882      2.00000
     12     -22.3765      2.00000
     13     -22.3386      2.00000
     14     -22.2900      2.00000
     15     -22.2078      2.00000
     16     -22.0784      2.00000
     17     -22.0669      2.00000
     18     -21.9613      2.00000
     19     -21.9081      2.00000
     20     -21.8682      2.00000
     21     -21.8669      2.00000
     22     -21.8446      2.00000
     23     -21.7810      2.00000
     24     -21.7196      2.00000
     25     -21.4747      2.00000
     26     -20.2507      2.00000
     27     -19.9472      2.00000
     28     -19.8824      2.00000
     29     -19.8470      2.00000
     30     -19.7620      2.00000
     31     -19.7249      2.00000
     32     -19.7164      2.00000
     33     -19.6927      2.00000
     34     -19.6454      2.00000
     35     -19.3700      2.00000
     36     -18.1362      2.00000
     37     -18.0946      2.00000
     38     -17.9638      2.00000
     39     -17.9216      2.00000
     40     -17.7378      2.00000
     41     -17.2586      2.00000
     42     -17.1185      2.00000
     43     -17.1014      2.00000
     44     -16.9547      2.00000
     45     -16.8869      2.00000
     46     -16.8306      2.00000
     47     -16.7478      2.00000
     48     -16.6730      2.00000
     49     -16.5782      2.00000
     50     -16.3780      2.00000
     51     -15.9983      2.00000
     52     -15.9408      2.00000
     53     -15.8460      2.00000
     54     -15.7372      2.00000
     55     -15.6051      2.00000
     56     -15.3479      2.00000
     57     -15.2469      2.00000
     58     -15.2440      2.00000
     59     -15.0608      2.00000
     60     -14.9937      2.00000
     61     -14.9747      2.00000
     62     -14.7618      2.00000
     63     -14.7278      2.00000
     64     -14.7041      2.00000
     65     -14.4062      2.00000
     66     -14.3081      2.00000
     67     -14.2815      2.00000
     68     -14.2019      2.00000
     69     -14.1769      2.00000
     70     -14.1569      2.00000
     71     -14.0680      2.00000
     72     -14.0188      2.00000
     73     -13.9748      2.00000
     74     -13.9515      2.00000
     75     -13.9125      2.00000
     76     -13.8549      2.00000
     77     -13.6899      2.00000
     78     -13.6186      2.00000
     79     -13.4695      2.00000
     80     -13.3627      2.00000
     81     -13.0242      2.00000
     82     -12.9018      2.00000
     83     -12.8580      2.00000
     84     -12.7800      2.00000
     85     -12.6434      2.00000
     86     -12.5534      2.00000
     87     -12.5419      2.00000
     88     -12.4862      2.00000
     89     -12.4270      2.00000
     90     -12.2660      2.00000
     91     -12.1506      2.00000
     92     -11.9790      2.00000
     93     -11.9604      2.00000
     94     -11.7249      2.00000
     95     -11.6966      2.00000
     96     -11.6024      2.00000
     97     -11.4388      2.00000
     98     -11.4276      2.00000
     99     -11.2965      2.00000
    100     -11.1986      2.00000
    101     -11.1550      2.00000
    102     -11.0518      2.00000
    103     -11.0232      2.00000
    104     -10.9770      2.00000
    105     -10.9540      2.00000
    106     -10.8801      2.00000
    107     -10.8165      2.00000
    108     -10.6681      2.00000
    109     -10.6337      2.00000
    110     -10.5481      2.00000
    111     -10.5242      2.00000
    112     -10.5112      2.00000
    113     -10.3998      2.00000
    114     -10.3597      2.00000
    115     -10.3135      2.00000
    116     -10.2510      2.00000
    117     -10.2443      2.00000
    118     -10.1849      2.00000
    119     -10.1635      2.00000
    120     -10.0874      2.00000
    121     -10.0315      2.00000
    122      -9.9877      2.00000
    123      -9.8997      2.00000
    124      -9.7782      2.00000
    125      -9.6927      2.00000
    126      -9.5478      2.00000
    127      -9.4475      2.00000
    128      -9.3962      2.00000
    129      -9.3044      2.00000
    130      -9.1987      2.00000
    131      -9.1548      2.00000
    132      -9.0956      2.00000
    133      -9.0724      2.00000
    134      -9.0215      2.00000
    135      -8.9337      2.00000
    136      -8.8379      2.00000
    137      -8.7985      2.00000
    138      -8.7810      2.00000
    139      -8.7709      2.00000
    140      -8.6863      2.00000
    141      -8.6768      2.00000
    142      -8.4493      2.00000
    143      -8.3805      2.00000
    144      -8.3282      2.00000
    145      -8.2628      2.00000
    146      -8.1196      2.00000
    147      -8.0840      2.00000
    148      -8.0653      2.00000
    149      -7.9917      2.00000
    150      -7.8881      2.00000
    151      -7.8435      2.00000
    152      -7.8278      2.00000
    153      -7.7801      2.00000
    154      -7.7719      2.00000
    155      -7.6943      2.00000
    156      -7.6523      2.00000
    157      -7.6102      2.00000
    158      -7.5538      2.00000
    159      -7.5074      2.00000
    160      -7.4053      2.00000
    161      -7.3694      2.00000
    162      -7.3261      2.00000
    163      -7.2763      2.00000
    164      -7.1945      2.00000
    165      -7.1734      2.00000
    166      -7.1370      2.00000
    167      -7.1222      2.00000
    168      -7.1023      2.00000
    169      -7.0956      2.00000
    170      -7.0785      2.00000
    171      -7.0338      2.00000
    172      -7.0128      2.00000
    173      -6.9961      2.00000
    174      -6.9874      2.00000
    175      -6.9442      2.00000
    176      -6.9140      2.00000
    177      -6.8928      2.00000
    178      -6.8686      2.00000
    179      -6.8365      2.00000
    180      -6.8040      2.00000
    181      -6.7915      2.00000
    182      -6.7743      2.00000
    183      -6.7284      2.00000
    184      -6.7190      2.00000
    185      -6.6662      2.00000
    186      -6.6607      2.00000
    187      -6.6393      2.00000
    188      -6.6140      2.00000
    189      -6.5664      2.00000
    190      -6.5502      2.00000
    191      -6.4970      2.00000
    192      -6.4554      2.00000
    193      -6.4374      2.00000
    194      -6.4160      2.00000
    195      -6.3766      2.00000
    196      -6.3568      2.00000
    197      -6.3536      2.00000
    198      -6.3331      2.00000
    199      -6.3131      2.00000
    200      -6.2709      2.00000
    201      -6.2470      2.00000
    202      -6.2062      2.00000
    203      -6.1746      2.00000
    204      -6.1600      2.00000
    205      -6.1254      2.00000
    206      -6.1033      2.00000
    207      -6.0837      2.00000
    208      -6.0741      2.00000
    209      -6.0285      2.00000
    210      -6.0112      2.00000
    211      -5.9842      2.00000
    212      -5.9727      2.00000
    213      -5.9287      2.00000
    214      -5.9230      2.00000
    215      -5.8958      2.00000
    216      -5.8839      2.00000
    217      -5.8678      2.00000
    218      -5.8444      2.00000
    219      -5.8315      2.00000
    220      -5.8039      2.00000
    221      -5.7743      2.00000
    222      -5.7453      2.00000
    223      -5.7350      2.00000
    224      -5.6893      2.00000
    225      -5.6684      2.00000
    226      -5.6590      2.00000
    227      -5.6144      2.00000
    228      -5.5939      2.00000
    229      -5.5524      2.00000
    230      -5.5289      2.00000
    231      -5.5099      2.00000
    232      -5.4961      2.00000
    233      -5.4920      2.00000
    234      -5.4406      2.00000
    235      -5.4296      2.00000
    236      -5.3741      2.00000
    237      -5.3539      2.00000
    238      -5.3327      2.00000
    239      -5.3062      2.00000
    240      -5.2837      2.00000
    241      -5.2606      2.00000
    242      -5.2336      2.00000
    243      -5.2156      2.00000
    244      -5.1845      2.00000
    245      -5.1634      2.00000
    246      -5.1549      2.00000
    247      -5.0955      2.00000
    248      -5.0767      2.00000
    249      -5.0708      2.00000
    250      -5.0486      2.00000
    251      -5.0337      2.00000
    252      -4.9857      2.00000
    253      -4.9535      2.00000
    254      -4.9433      2.00000
    255      -4.9156      2.00000
    256      -4.8941      2.00000
    257      -4.8290      2.00000
    258      -4.8164      2.00000
    259      -4.7979      2.00000
    260      -4.7620      2.00000
    261      -4.7450      2.00000
    262      -4.7139      2.00000
    263      -4.6724      2.00000
    264      -4.6202      2.00000
    265      -4.6060      2.00000
    266      -4.5401      2.00000
    267      -4.4697      2.00000
    268      -4.3798      2.00000
    269      -4.3172      2.00000
    270      -4.2955      2.00000
    271      -4.2738      2.00000
    272      -4.1268      2.00000
    273      -4.1219      2.00000
    274      -4.0905      2.00000
    275      -4.0600      2.00000
    276      -3.9712      2.00000
    277      -3.9689      2.00000
    278      -3.8488      2.00000
    279      -3.7929      2.00000
    280      -3.6875      2.00000
    281      -3.5909      2.00000
    282      -3.5504      2.00000
    283      -3.4321      2.00000
    284      -3.4254      2.00000
    285      -3.4029      2.00000
    286      -3.3833      2.00000
    287      -3.2438      2.00000
    288      -3.1154      2.00000
    289      -3.0386      2.00000
    290      -2.9652      2.00000
    291      -2.9109      2.00000
    292      -2.8863      2.00000
    293      -2.8534      2.00000
    294      -2.8488      2.00000
    295      -2.8269      2.00000
    296      -2.7910      2.00000
    297      -2.7624      2.00000
    298      -2.7331      2.00000
    299      -2.7193      2.00000
    300      -2.6597      2.00000
    301      -2.6151      2.00000
    302      -2.6048      2.00000
    303      -2.5782      2.00000
    304      -2.5368      2.00000
    305      -2.4919      2.00000
    306      -2.4709      2.00000
    307      -2.4516      2.00000
    308      -2.3682      2.00000
    309      -2.3529      2.00000
    310      -2.3475      2.00000
    311      -2.3323      2.00000
    312      -2.2979      2.00000
    313      -2.2795      2.00000
    314      -2.2655      2.00000
    315      -2.2111      2.00000
    316      -2.1953      2.00000
    317      -2.1640      2.00000
    318      -2.0570      2.00000
    319      -1.9691      2.00000
    320      -1.9155      2.00000
    321      -1.8811      2.00000
    322      -1.8375      2.00000
    323      -1.8278      2.00000
    324      -1.7949      2.00000
    325      -1.7853      2.00000
    326      -1.7693      2.00000
    327      -1.7504      2.00000
    328      -1.7213      2.00000
    329      -1.6704      2.00000
    330      -1.6252      2.00000
    331      -1.6190      2.00000
    332      -1.5466      2.00000
    333      -1.5316      2.00000
    334      -1.4849      2.00000
    335      -1.4730      2.00000
    336      -1.4490      2.00000
    337      -1.4322      2.00000
    338      -1.3881      2.00000
    339      -1.3618      2.00000
    340      -1.2957      2.00000
    341      -1.1854      2.00000
    342      -0.8649      2.00299
    343      -0.6953      2.04668
    344      -0.6240      2.07087
    345      -0.5359      1.97857
    346      -0.5112      1.90090
    347       0.5128     -0.00000
    348       0.6071     -0.00000
    349       0.8061     -0.00000
    350       0.8661     -0.00000
    351       1.0419     -0.00000
    352       1.1691     -0.00000
    353       1.6257     -0.00000
    354       1.6457     -0.00000
    355       1.7980     -0.00000
    356       1.8212     -0.00000
    357       1.8690     -0.00000
    358       1.9327     -0.00000
    359       1.9516     -0.00000
    360       2.1369     -0.00000
    361       2.1995     -0.00000
    362       2.7032     -0.00000
    363       2.9413     -0.00000
    364       3.0402     -0.00000
    365       3.0550     -0.00000
    366       3.1010     -0.00000
    367       3.1930     -0.00000
    368       3.2228     -0.00000
    369       3.2485     -0.00000
    370       3.3302     -0.00000
    371       3.3402     -0.00000
    372       3.3841     -0.00000
    373       3.4088     -0.00000
    374       3.5069     -0.00000
    375       3.5736     -0.00000
    376       3.5779     -0.00000
    377       3.6169     -0.00000
    378       3.6376     -0.00000
    379       3.7173     -0.00000
    380       3.8033     -0.00000
    381       3.8408     -0.00000
    382       4.0151     -0.00000
    383       4.0953     -0.00000
    384       4.2010     -0.00000
    385       4.4251     -0.00000
    386       4.5848     -0.00000
    387       4.6272     -0.00000
    388       4.6616     -0.00000
    389       4.6828     -0.00000
    390       4.6970     -0.00000
    391       4.7535     -0.00000
    392       4.7911     -0.00000
    393       4.8304     -0.00000
    394       4.8512     -0.00000
    395       4.9007     -0.00000
    396       4.9640      0.00000
    397       4.9850      0.00000
    398       5.0158      0.00000
    399       5.0385      0.00000
    400       5.0612      0.00000
    401       5.0772      0.00000
    402       5.1203      0.00000
    403       5.1284      0.00000
    404       5.1628      0.00000
    405       5.2509      0.00000
    406       5.2760      0.00000
    407       5.4041      0.00000
    408       5.4465      0.00000
    409       5.5003      0.00000
    410       5.5652      0.00000
    411       5.6356      0.00000
    412       5.7015      0.00000
    413       5.7374      0.00000
    414       5.8329      0.00000
    415       5.9095      0.00000
    416       5.9779      0.00000
    417       6.0193      0.00000
    418       6.1147      0.00000
    419       6.1780      0.00000
    420       6.2076      0.00000
    421       6.2482      0.00000
    422       6.3110      0.00000
    423       6.3595      0.00000
    424       6.3934      0.00000
    425       6.3988      0.00000
    426       6.4639      0.00000
    427       6.5444      0.00000
    428       6.5999      0.00000
    429       6.6266      0.00000
    430       6.7050      0.00000
    431       6.7365      0.00000
    432       6.7525      0.00000
    433       6.7669      0.00000
    434       6.8159      0.00000
    435       6.8271      0.00000
    436       6.8840      0.00000
    437       6.9155      0.00000
    438       6.9476      0.00000
    439       6.9674      0.00000
    440       7.0324      0.00000
    441       7.0382      0.00000
    442       7.0651      0.00000
    443       7.1122      0.00000
    444       7.1666      0.00000
    445       7.1765      0.00000
    446       7.2106      0.00000
    447       7.2409      0.00000
    448       7.2596      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
 10.143  13.487  -0.001  -0.002  -0.003   0.004   0.007   0.011
 13.487  17.932  -0.001  -0.003  -0.005   0.006   0.009   0.015
 -0.001  -0.001  -4.303   0.005  -0.003   8.420  -0.008   0.004
 -0.002  -0.003   0.005  -4.290   0.002  -0.008   8.399  -0.004
 -0.003  -0.005  -0.003   0.002  -4.288   0.004  -0.004   8.395
  0.004   0.006   8.420  -0.008   0.004 -18.609   0.013  -0.004
  0.007   0.009  -0.008   8.399  -0.004   0.013 -18.577   0.011
  0.011   0.015   0.004  -0.004   8.395  -0.004   0.011 -18.568
 total augmentation occupancy for first ion, spin component:           1
  9.135  -4.363  -0.447  -0.027  -0.312  -0.104  -0.003  -0.070
 -4.363   2.235   0.283   0.049   0.240   0.067   0.002   0.045
 -0.447   0.283   1.884  -0.201   0.248   0.204  -0.039   0.035
 -0.027   0.049  -0.201   1.399   0.208  -0.039   0.119   0.027
 -0.312   0.240   0.248   0.208   1.532   0.035   0.027   0.131
 -0.104   0.067   0.204  -0.039   0.035   0.026  -0.007   0.006
 -0.003   0.002  -0.039   0.119   0.027  -0.007   0.011   0.003
 -0.070   0.045   0.035   0.027   0.131   0.006   0.003   0.013


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   900.29908   900.29908   900.29908
  Ewald   -3799.42284    77.97509 -2992.38614  -178.22566  2245.43821  1109.72851
  Hartree  6006.04957  9650.23096  6508.99173  -309.58653  1151.93733   204.36967
  E(xc)   -2772.86869 -2774.77801 -2772.55544     1.02476     5.69662     4.85556
  Local  -10841.12687-18454.88345-12209.37730   515.57671 -3327.99381 -1235.31082
  n-local -1260.26917 -1259.20381 -1258.41603    -8.25823    -0.31148    -5.08290
  augment   137.04004   139.30896   140.77627    -0.37582     2.32816     0.26509
  Kinetic 11611.23713 11706.75476 11666.05938   -17.52751   -75.90230   -74.79547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -19.0617496    -14.2964152    -16.6084418      2.6277174      1.1927384      4.0296343
  in kB      -12.4940078     -9.3705733    -10.8859892      1.7223351      0.7817794      2.6412204
  external PRESSURE =     -10.9168568 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2444.40
      direct lattice vectors                 reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210 -0.033676850     0.000000000  0.074235440  0.000185589
     0.000000000 -0.033676850 13.470739210     0.000000000  0.000185589  0.074235440

  length of vectors
    13.470739210 13.470781306 13.470781306     0.074234976  0.074235672  0.074235672


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.479E+02 -.128E+02 -.763E+02   0.515E+02 0.139E+02 0.786E+02   -.357E+01 -.115E+01 -.225E+01   0.688E-03 0.767E-03 -.937E-03
   -.558E+02 0.699E+02 -.960E+02   0.563E+02 -.705E+02 0.966E+02   -.529E+00 0.638E+00 -.581E+00   -.115E-03 0.672E-03 -.364E-03
   -.525E+02 -.257E+02 -.185E+02   0.531E+02 0.268E+02 0.183E+02   -.628E+00 -.107E+01 0.214E+00   0.483E-03 0.812E-03 0.547E-03
   -.298E+02 -.366E+01 -.326E+01   0.334E+02 0.451E+01 0.589E+01   -.357E+01 -.837E+00 -.264E+01   0.126E-03 0.298E-03 0.423E-03
   -.551E+02 -.769E+02 -.446E+01   0.553E+02 0.803E+02 0.280E+01   -.189E+00 -.340E+01 0.166E+01   -.285E-02 -.174E-02 -.162E-03
   -.592E+02 -.838E+01 0.245E+01   0.587E+02 0.887E+01 -.361E+01   0.530E+00 -.486E+00 0.113E+01   -.261E-02 -.955E-03 -.561E-04
   -.395E+02 0.109E+03 -.434E+02   0.390E+02 -.110E+03 0.431E+02   0.463E+00 0.109E+01 0.277E+00   -.233E-02 0.201E-03 -.740E-03
   -.350E+02 0.149E+03 -.125E+03   0.348E+02 -.152E+03 0.126E+03   0.272E+00 0.296E+01 -.118E+01   -.344E-03 0.160E-02 -.457E-03
   -.960E+01 0.702E+02 0.267E+02   0.707E+01 -.710E+02 -.302E+02   0.253E+01 0.799E+00 0.347E+01   -.117E-02 0.449E-03 -.369E-03
   -.443E+02 0.218E+02 0.224E+02   0.415E+02 -.237E+02 -.252E+02   0.290E+01 0.193E+01 0.287E+01   -.247E-02 -.105E-02 -.147E-02
   -.333E+02 0.232E+02 0.732E+01   0.346E+02 -.207E+02 -.175E+01   -.132E+01 -.251E+01 -.558E+01   0.911E-04 -.119E-02 -.255E-02
   -.974E+02 -.440E+02 0.116E+03   0.989E+02 0.447E+02 -.117E+03   -.153E+01 -.700E+00 0.129E+01   0.764E-03 -.744E-03 0.280E-03
   -.608E+02 -.905E+02 0.920E+02   0.628E+02 0.920E+02 -.926E+02   -.195E+01 -.148E+01 0.602E+00   0.414E-03 -.919E-03 -.662E-03
   0.360E+02 -.260E+01 0.102E+03   -.361E+02 -.621E+00 -.108E+03   0.105E+00 0.321E+01 0.675E+01   -.448E-03 -.177E-03 0.702E-04
   0.147E+03 0.619E+02 -.572E+01   -.149E+03 -.625E+02 0.677E+01   0.135E+01 0.619E+00 -.106E+01   0.716E-04 -.110E-02 -.135E-02
   0.129E+03 0.100E+03 0.413E+01   -.130E+03 -.101E+03 -.411E+01   0.147E+01 0.921E+00 -.132E-02   -.486E-03 0.221E-06 0.201E-02
   -.132E+02 -.718E+02 0.701E+02   0.168E+02 0.783E+02 -.684E+02   -.362E+01 -.655E+01 -.168E+01   -.958E-03 0.948E-03 -.259E-03
   -.103E+03 0.108E+02 0.627E+02   0.105E+03 -.124E+02 -.630E+02   -.196E+01 0.163E+01 0.287E+00   -.786E-04 0.115E-02 0.218E-03
   -.140E+03 -.168E+02 0.240E+02   0.142E+03 0.164E+02 -.243E+02   -.227E+01 0.417E+00 0.331E+00   -.853E-03 0.122E-02 0.360E-03
   -.251E+02 -.216E+01 0.375E+02   0.226E+02 -.321E+01 -.407E+02   0.255E+01 0.538E+01 0.315E+01   0.112E-02 0.120E-02 0.990E-03
   0.630E+02 -.840E+02 0.129E+02   -.644E+02 0.848E+02 -.121E+02   0.144E+01 -.846E+00 -.731E+00   0.737E-03 -.801E-03 0.138E-03
   0.924E+02 -.594E+02 0.642E+02   -.944E+02 0.594E+02 -.643E+02   0.201E+01 -.598E-01 0.698E-01   0.208E-02 -.470E-04 -.437E-04
   -.347E+02 -.164E+02 -.262E+02   0.356E+02 0.199E+02 0.286E+02   -.928E+00 -.353E+01 -.234E+01   0.115E-02 0.181E-02 0.122E-03
   -.428E+02 0.285E+02 -.471E+02   0.437E+02 -.284E+02 0.481E+02   -.955E+00 -.388E-01 -.923E+00   0.156E-02 0.153E-02 -.140E-03
   0.346E+02 -.473E+02 -.111E+02   -.351E+02 0.484E+02 0.115E+02   0.469E+00 -.109E+01 -.339E+00   0.570E-03 0.143E-02 0.251E-03
   -.288E+02 -.317E+02 -.214E+02   0.303E+02 0.347E+02 0.244E+02   -.154E+01 -.297E+01 -.297E+01   0.475E-03 -.692E-04 0.967E-03
   0.107E+03 -.653E+02 -.192E+01   -.109E+03 0.671E+02 0.633E+00   0.233E+01 -.180E+01 0.129E+01   0.160E-02 -.115E-02 0.704E-03
   0.988E+02 -.188E+02 -.289E+02   -.997E+02 0.188E+02 0.281E+02   0.896E+00 0.160E-01 0.763E+00   0.561E-03 -.196E-02 -.186E-02
   0.295E+02 0.532E+02 -.663E+02   -.292E+02 -.545E+02 0.662E+02   -.388E+00 0.126E+01 0.127E+00   0.485E-03 -.919E-03 -.290E-02
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   0.220E+03 0.546E+02 -.134E+03   -.246E+03 -.652E+02 0.179E+03   0.258E+02 0.106E+02 -.453E+02   0.210E-02 -.624E-02 0.118E-01
   -.228E+03 0.104E+03 0.313E+03   0.262E+03 -.130E+03 -.350E+03   -.343E+02 0.257E+02 0.370E+02   -.282E-03 0.201E-02 0.173E-02
   0.874E+02 -.139E+03 -.272E+03   -.111E+03 0.166E+03 0.313E+03   0.239E+02 -.271E+02 -.411E+02   0.235E-02 -.366E-02 -.222E-02
   -.131E+02 0.825E+02 0.273E+03   0.202E+02 -.820E+02 -.329E+03   -.707E+01 -.593E+00 0.559E+02   -.462E-02 0.530E-02 -.118E-01
   -.108E+02 -.426E+02 0.241E+01   0.110E+02 0.481E+02 -.469E+01   -.217E+00 -.555E+01 0.228E+01   -.587E-03 -.290E-03 -.388E-04
   -.414E+01 0.563E+02 -.479E+02   0.361E+01 -.617E+02 0.503E+02   0.519E+00 0.535E+01 -.246E+01   0.275E-04 0.296E-03 -.917E-04
   -.421E+02 -.146E+02 0.542E+02   0.455E+02 0.161E+02 -.587E+02   -.338E+01 -.150E+01 0.456E+01   0.344E-03 -.230E-03 0.721E-04
   -.241E+02 -.430E+02 0.190E+02   0.280E+02 0.474E+02 -.185E+02   -.382E+01 -.442E+01 -.443E+00   0.117E-03 -.251E-03 -.120E-03
   0.608E+02 0.209E+02 -.199E+02   -.644E+02 -.220E+02 0.243E+02   0.361E+01 0.114E+01 -.436E+01   -.338E-03 -.349E-03 0.187E-03
   0.565E+02 0.471E+02 -.290E+01   -.604E+02 -.513E+02 0.233E+01   0.393E+01 0.428E+01 0.559E+00   -.229E-03 -.214E-03 0.299E-03
   -.346E+02 0.261E+02 0.194E+02   0.382E+02 -.304E+02 -.212E+02   -.361E+01 0.432E+01 0.179E+01   -.685E-04 0.460E-03 0.221E-03
   -.639E+02 -.522E+01 -.103E+01   0.697E+02 0.543E+01 0.157E+01   -.585E+01 -.208E+00 -.533E+00   -.172E-03 0.225E-03 -.554E-04
   0.289E+02 -.353E+02 -.112E+02   -.322E+02 0.395E+02 0.135E+02   0.335E+01 -.423E+01 -.225E+01   -.251E-04 -.160E-03 -.809E-04
   0.442E+02 0.135E+01 0.174E+02   -.500E+02 -.218E+01 -.174E+02   0.579E+01 0.825E+00 0.163E-01   -.213E-04 0.323E-04 0.149E-03
   0.399E+02 -.230E+02 0.274E+01   -.440E+02 0.264E+02 -.529E+01   0.415E+01 -.335E+01 0.255E+01   0.999E-04 -.343E-03 0.198E-03
   -.238E+02 0.311E+02 -.251E+02   0.281E+02 -.344E+02 0.276E+02   -.427E+01 0.330E+01 -.251E+01   0.457E-04 0.235E-03 -.525E-03
   -.266E+01 0.383E+02 -.615E+02   0.279E+01 -.428E+02 0.655E+02   -.130E+00 0.451E+01 -.398E+01   0.468E-04 0.920E-04 -.327E-04
   -.433E+02 0.231E+02 -.559E+02   0.474E+02 -.233E+02 0.601E+02   -.409E+01 0.251E+00 -.416E+01   -.293E-03 -.235E-03 -.256E-03
   0.324E+02 -.255E+02 0.332E+02   -.327E+02 0.302E+02 -.369E+02   0.272E+00 -.471E+01 0.371E+01   0.213E-03 0.152E-03 0.345E-03
   0.407E+02 -.273E+02 0.347E+02   -.451E+02 0.279E+02 -.387E+02   0.440E+01 -.594E+00 0.392E+01   0.274E-03 -.427E-04 0.938E-04
   -.563E+02 0.193E+01 0.158E+02   0.606E+02 -.330E+01 -.195E+02   -.433E+01 0.137E+01 0.370E+01   -.590E-03 -.401E-03 -.185E-03
   -.711E+02 -.901E+01 -.118E+02   0.768E+02 0.920E+01 0.135E+02   -.561E+01 -.188E+00 -.167E+01   -.339E-03 -.134E-03 -.102E-04
   0.454E+02 -.284E+02 -.234E+02   -.497E+02 0.299E+02 0.270E+02   0.432E+01 -.154E+01 -.358E+01   0.844E-04 -.176E-03 -.199E-03
   0.752E+02 -.222E+01 0.945E+01   -.808E+02 0.184E+01 -.111E+02   0.560E+01 0.385E+00 0.167E+01   -.294E-04 -.571E-03 -.219E-03
   -.519E+02 -.366E+02 0.302E+02   0.566E+02 0.402E+02 -.304E+02   -.468E+01 -.362E+01 0.274E+00   -.204E-03 0.122E-03 0.734E-04
   0.480E+02 0.328E+02 -.630E+01   -.526E+02 -.364E+02 0.653E+01   0.468E+01 0.361E+01 -.246E+00   0.208E-03 0.550E-04 0.362E-03
   0.656E+02 0.176E+02 0.125E+02   -.698E+02 -.198E+02 -.163E+02   0.417E+01 0.216E+01 0.376E+01   0.115E-03 0.764E-04 -.378E-04
   0.653E+02 0.125E+02 -.857E+01   -.709E+02 -.127E+02 0.101E+02   0.556E+01 0.240E+00 -.156E+01   0.223E-03 0.132E-03 -.308E-03
   -.622E+02 -.321E+02 -.494E+02   0.662E+02 0.338E+02 0.533E+02   -.403E+01 -.167E+01 -.384E+01   -.113E-03 0.267E-03 -.316E-03
   -.709E+02 -.842E+01 -.316E+02   0.766E+02 0.819E+01 0.303E+02   -.576E+01 0.233E+00 0.135E+01   -.248E-03 0.143E-03 -.374E-03
   0.113E+02 -.744E+01 0.424E+02   -.105E+02 0.776E+01 -.483E+02   -.759E+00 -.320E+00 0.589E+01   -.184E-03 0.297E-03 -.359E-03
   0.483E+02 -.339E+02 0.473E+02   -.521E+02 0.368E+02 -.506E+02   0.384E+01 -.284E+01 0.331E+01   0.166E-05 0.468E-03 -.161E-03
   -.159E+01 0.146E+02 -.595E+02   0.110E+01 -.144E+02 0.652E+02   0.470E+00 -.222E+00 -.569E+01   0.452E-03 -.252E-04 0.525E-03
   -.373E+02 0.289E+02 -.384E+02   0.413E+02 -.316E+02 0.416E+02   -.398E+01 0.268E+01 -.319E+01   0.207E-03 -.572E-04 0.574E-03
   -.403E+02 -.251E+02 -.966E+01   0.450E+02 0.287E+02 0.975E+01   -.473E+01 -.360E+01 -.832E-01   -.397E-04 -.396E-03 0.491E-04
   0.555E+02 0.321E+02 0.183E+02   -.603E+02 -.354E+02 -.184E+02   0.486E+01 0.338E+01 0.893E-01   -.139E-03 0.220E-04 0.375E-03
   0.415E+02 0.309E+02 0.387E+02   -.447E+02 -.354E+02 -.411E+02   0.322E+01 0.445E+01 0.243E+01   -.113E-05 -.103E-03 0.234E-03
   0.478E+02 0.297E+02 0.113E+02   -.536E+02 -.297E+02 -.121E+02   0.589E+01 0.401E-01 0.833E+00   -.268E-03 -.278E-03 0.854E-04
   -.454E+02 -.329E+02 -.475E+02   0.482E+02 0.372E+02 0.503E+02   -.283E+01 -.426E+01 -.278E+01   0.122E-03 -.309E-03 -.400E-03
   -.678E+02 -.695E+01 -.524E+02   0.735E+02 0.628E+01 0.540E+02   -.575E+01 0.676E+00 -.154E+01   0.107E-03 -.274E-03 -.266E-03
   0.660E+01 -.257E+02 -.577E+02   -.832E+01 0.274E+02 0.628E+02   0.172E+01 -.165E+01 -.519E+01   -.294E-03 0.148E-03 0.586E-03
   0.733E+02 0.117E+02 0.370E-01   -.790E+02 -.125E+02 0.109E+01   0.572E+01 0.806E+00 -.114E+01   -.229E-03 0.426E-03 0.487E-04
   -.339E+02 -.270E+02 0.652E+02   0.354E+02 0.295E+02 -.703E+02   -.153E+01 -.249E+01 0.514E+01   -.720E-04 0.160E-04 0.507E-03
   -.414E+02 -.187E+02 0.139E+02   0.471E+02 0.198E+02 -.149E+02   -.576E+01 -.111E+01 0.983E+00   -.429E-03 0.182E-03 0.402E-04
   -.409E+02 0.215E+02 0.633E+02   0.432E+02 -.229E+02 -.686E+02   -.233E+01 0.133E+01 0.525E+01   0.543E-05 0.265E-03 -.311E-03
   0.242E+02 -.179E+02 -.569E+02   -.266E+02 0.193E+02 0.622E+02   0.240E+01 -.137E+01 -.522E+01   0.171E-03 -.450E-03 0.541E-03
   0.228E+02 0.497E+02 0.547E+02   -.229E+02 -.547E+02 -.577E+02   0.532E-01 0.503E+01 0.300E+01   0.482E-03 0.158E-04 -.161E-03
   0.380E+02 0.213E+02 0.613E+02   -.415E+02 -.220E+02 -.659E+02   0.352E+01 0.617E+00 0.463E+01   0.217E-03 -.304E-03 0.332E-04
   -.110E+00 -.461E+02 -.370E+02   0.565E-02 0.511E+02 0.400E+02   0.109E+00 -.506E+01 -.294E+01   0.159E-03 0.287E-04 0.404E-03
   -.276E+02 -.338E+02 -.466E+02   0.309E+02 0.343E+02 0.513E+02   -.334E+01 -.486E+00 -.476E+01   0.287E-03 -.143E-03 -.313E-04
   0.381E+02 -.157E+02 -.445E+02   -.402E+02 0.171E+02 0.498E+02   0.210E+01 -.135E+01 -.534E+01   -.295E-03 0.445E-03 0.167E-03
   0.440E+02 -.293E+02 -.179E+02   -.489E+02 0.324E+02 0.184E+02   0.483E+01 -.309E+01 -.421E+00   -.388E-03 0.453E-03 -.551E-03
   -.145E+02 0.258E+02 0.247E+02   0.167E+02 -.273E+02 -.298E+02   -.222E+01 0.150E+01 0.507E+01   0.300E-04 0.438E-03 -.403E-03
   -.398E+02 0.358E+02 0.207E+02   0.448E+02 -.388E+02 -.212E+02   -.494E+01 0.292E+01 0.467E+00   0.517E-03 -.593E-04 -.270E-03
   0.563E+02 0.239E+01 0.315E+02   -.618E+02 -.422E+01 -.358E+02   0.559E+01 0.183E+01 0.431E+01   -.141E-04 -.354E-03 -.158E-03
   0.941E+01 -.184E+02 0.177E+02   -.123E+02 0.202E+02 -.225E+02   0.290E+01 -.184E+01 0.485E+01   -.207E-03 0.585E-03 -.622E-03
 -----------------------------------------------------------------------------------------------
   0.900E+01 0.446E+01 0.605E+02   -.579E-12 0.554E-12 0.885E-12   -.901E+01 -.453E+01 -.604E+02   -.235E-01 0.241E-02 -.397E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     12.59955      5.96354     11.85057        -0.029778     -0.043792      0.005780
      0.29567      6.65827     12.44700         0.003719     -0.018301      0.012067
      0.38520      7.93205     11.86883        -0.002867     -0.007107      0.000484
     12.77564      8.04893     10.83960        -0.009495      0.015975     -0.016481
      1.30963      8.87367     12.30450        -0.002806     -0.006957     -0.008426
      2.12068      8.45441     13.35193        -0.005579     -0.004198     -0.028298
      2.04449      7.20439      0.44012         0.011709      0.001172     -0.003581
      1.13535      6.25426     -0.00528         0.002848      0.005330     -0.006232
      2.89692      7.17019      1.65433         0.008408      0.000661      0.009248
      3.01637      9.31402      0.72185         0.029039      0.045214      0.003386
      3.65998      9.05813      3.08683        -0.000474     -0.007753     -0.016955
      4.59278     10.08264      3.22696         0.000204      0.004671      0.007659
      4.67716     10.79315      4.42479         0.003908      0.005908      0.008647
      3.82358     10.45457      5.47290        -0.000135     -0.009140     -0.005515
      2.89545      9.41473      5.34027        -0.000307     -0.005991     -0.013563
      2.81320      8.71615      4.15024        -0.000303      0.010644      0.017030
      4.46616     12.25210      6.98748        -0.019961     -0.020916      0.004246
      5.85422     12.35191      7.01551         0.001896     -0.010776      0.001824
      6.43620      0.01099      7.61926        -0.002690      0.004742      0.001254
      5.62434      1.01773      8.14254         0.008419      0.012564      0.009096
      4.23164      0.92589      8.06944         0.003713     -0.000732     -0.004256
      3.65708     13.27447      7.46906         0.011407     -0.006229      0.004425
      7.17968      2.03843      9.83539         0.017784     -0.030030      0.009770
      7.29833      3.40602     10.40568         0.009367      0.005132      0.012608
      6.33917      4.21984      9.79550        -0.002665      0.026951      0.009454
      5.65423      3.42550      8.75711        -0.016384      0.001498     -0.025031
      6.13287      5.54961     10.14631         0.006505      0.006182      0.005655
      7.00733      6.03036     11.11192        -0.014629      0.000054     -0.007782
      7.98665      5.22455     11.69718         0.003112     -0.009653      0.006233
      8.15827      3.88030     11.38891        -0.008085      0.013388      0.005241
      8.84000      6.07766     12.54843         0.017476     -0.009749      0.022191
      7.20077      7.42208     11.59370        -0.014065      0.027662     -0.004048
      9.26209      8.53449     12.53278        -0.001866     -0.001063      0.003241
     10.26704      8.50745      0.03314        -0.010822      0.005058     -0.009495
     11.25783      9.47811      0.06000         0.008574      0.019840     -0.017259
     11.22635     10.49752     12.62007         0.004737     -0.001170     -0.005509
     10.18878     10.60374     11.69480         0.027708      0.000780      0.007639
      9.20788      9.62027     11.64418        -0.003829     -0.011204      0.002024
     12.58157     11.97247      0.39281         0.011342      0.008821      0.020531
      0.45063     12.10356      0.76809         0.001334     -0.004797     -0.018229
      0.76895     12.49753      2.07299        -0.002773     -0.002697     -0.004735
     13.20765     12.79278      2.96463         0.001452      0.005306     -0.004638
     11.87318     12.77015      2.53614         0.009928      0.000872     -0.001519
     11.55498     12.34573      1.26301         0.011250      0.001233     -0.012699
     12.55666     12.30394      5.25644         0.002742     -0.025504     -0.027283
     12.61060     13.01668      6.53552        -0.014860     -0.002756      0.028679
      0.19268      0.46760      6.50502        -0.004372     -0.014997     -0.008419
      0.67394      0.52217      5.08119         0.009033      0.005953     -0.006299
      0.61376      1.15474      7.63954        -0.003295     -0.012199     -0.005712
     13.31715      0.94305      8.78829         0.018799      0.016720     -0.014628
     12.15329      0.17990      8.76292         0.003686     -0.002528      0.003047
     11.78740     12.87066      7.63997        -0.014921     -0.010321     -0.004257
     11.45887      0.28221     10.05725         0.004571     -0.001537     -0.001584
      0.04771      1.46929     10.20004        -0.006109     -0.000437      0.007298
     11.92451      1.44417     12.21379         0.002166      0.007714      0.008946
     10.57424      1.45498     12.61086         0.004855      0.001627      0.001961
     10.21013      1.92960      0.41060         0.001930     -0.000683      0.004986
     11.18373      2.39215      1.29746         0.012360     -0.002879     -0.005389
     12.52902      2.36186      0.92326        -0.007073      0.001870      0.009633
     12.90113      1.86200     13.13722        -0.011948     -0.004393     -0.013256
      9.78811      3.37758      3.05476         0.012255     -0.001716     -0.006151
      8.84243      4.02313      2.25081         0.010377     -0.007394     -0.001536
      7.77464      4.70188      2.84165        -0.011940      0.001281      0.015630
      7.64348      4.73964      4.22770         0.010403     -0.010902     -0.006679
      8.58634      4.07977      5.02880        -0.021106      0.004283     -0.011423
      9.64741      3.39659      4.44990        -0.004300      0.004203     -0.001676
      5.41017      5.36162      5.39066        -0.008949      0.007639      0.001140
      5.13549      6.50192      6.33604        -0.026718     -0.006250      0.006436
      6.24364      7.35746      6.32523        -0.006270     -0.001196      0.000473
      7.18581      6.87046      5.29687        -0.024044     -0.009215      0.010992
      6.39216      8.43616      7.19253        -0.010648     -0.001798      0.000324
      5.32269      8.63983      8.05225         0.014234     -0.004504     -0.012316
      4.16903      7.85419      8.01231         0.001483      0.003271      0.004540
      4.04250      6.75124      7.16603         0.001257      0.000072     -0.005341
      3.16695      8.47678      8.92163         0.028563      0.011317     -0.000238
      5.12520      9.73827      9.02560        -0.018121     -0.019681      0.000127
      3.06078     10.76575      9.99102         0.004062     -0.011080      0.000779
      1.69734     10.91807      9.71738        -0.012245      0.010232      0.004174
      1.02829     12.08830     10.06626         0.003793      0.007230     -0.001153
      1.73300     13.16911     10.60453        -0.007061      0.004426      0.001412
      3.06261     12.97281     10.99343         0.005155      0.005312      0.004583
      3.72005     11.77506     10.71310        -0.013127      0.012113      0.006678
      1.49224      3.62201     10.04561         0.012155      0.001838      0.013316
      0.09213      3.04454     10.19847         0.004777     -0.004309     -0.036932
     12.56793      3.57136      9.20738        -0.019348      0.000271      0.016649
     12.96520      4.28776      8.12930        -0.009797     -0.003593      0.006230
      0.90366      4.51155      7.85438         0.026379      0.012077     -0.018119
      1.85937      4.16682      8.74750        -0.011845     -0.004519     -0.009322
     11.07637      5.85415      7.91315         0.016199      0.028378     -0.050728
     10.86949      6.98161      6.99583         0.022298     -0.033170     -0.001505
     11.51698      6.69566      5.78469         0.005410      0.004729     -0.005767
     12.30641      5.45145      5.97484        -0.009857      0.011099     -0.000537
     11.39401      7.52218      4.66922        -0.009423      0.005356      0.000840
     10.63428      8.66892      4.88018        -0.018710      0.015713      0.021313
     10.10943      9.00196      6.13148        -0.002213     -0.009286      0.002687
     10.18625      8.16506      7.23368        -0.004599      0.007267     -0.003654
      9.33225     10.25086      6.00531        -0.005592      0.006330      0.007682
     10.10216      9.65410      3.89957        -0.009772     -0.002357      0.046518
      8.61561     11.68375      4.11787        -0.004131     -0.001188      0.005868
      7.82166     11.57264      2.97147        -0.014421      0.004396     -0.006937
      7.02801     12.64490      2.55841         0.009367     -0.017408      0.003776
      7.03056      0.36195      3.33795        -0.007853      0.010064     -0.005385
      7.86990      0.48683      4.45090         0.005553      0.001261      0.009487
      8.66284     12.89626      4.81858        -0.001411      0.000108      0.009469
      5.58222      1.72416      1.93976         0.013211     -0.009776      0.004451
      4.39339      2.45185      2.04410        -0.007684      0.004577      0.006573
      3.75292      2.86607      0.87851         0.003004     -0.000966      0.006117
      4.27970      2.51648     13.09323         0.011859     -0.010231      0.012081
      5.46446      1.78454     13.01267        -0.001300     -0.003665      0.010937
      6.13489      1.41199      0.69561        -0.002429     -0.002870     -0.007838
     12.06019      6.85574     10.93445        -0.006860     -0.021908      0.013199
      3.39909      8.48631      1.81213         0.006483     -0.008377      0.003461
      6.18648      2.12647      8.82678        -0.007798     -0.000598     -0.014235
      8.40321      7.41460     12.34460        -0.011799      0.006938      0.001207
     13.38842     13.00243      4.36220        -0.007358     -0.014820     -0.005147
     12.28300      1.02793     10.89943         0.005546      0.011504     -0.001363
      6.71919      5.61695      4.88130        -0.004428     -0.007763     -0.013943
      3.76785      9.64362      9.45934        -0.026809      0.011764      0.020003
     12.04800      5.02014      7.32190        -0.000989     -0.001399      0.007679
      9.30933     10.56478      4.64207        -0.006944     -0.000436     -0.002976
      3.78469     11.07734      6.69422         0.014178      0.014816      0.017489
     12.17343      4.84250     12.09864        -0.010528     -0.005258     -0.001490
     12.53261      8.95477     10.05495         0.004131      0.021076     -0.018512
      3.09722      6.24013      2.42021        -0.005456     -0.032772      0.010163
      3.32438     10.48754      0.58313        -0.001326     -0.003374      0.003691
     12.25611     11.44058     12.60960         0.014305      0.010053     -0.008967
      7.76160      1.02325     10.17747        -0.006968     -0.001906      0.002412
      4.79894      3.80274      7.96725         0.003240      0.000144     -0.002998
      9.75845      5.71403     13.26556         0.003114      0.019006      0.010701
      6.48756      8.39136     11.38069         0.009824      0.010433     -0.001341
     10.93698      2.76422      2.60995        -0.001505      0.002777     -0.004256
     11.94777     11.26965      5.01569         0.016650      0.022271     -0.010526
      1.50132      1.25961      4.57737         0.008179      0.003082      0.008491
     10.35120     13.28635     10.27561        -0.000443     -0.009859     -0.011169
      2.25580      3.69256     11.01528         0.010138     -0.002685     -0.006188
      1.23418      0.98941     10.83850        -0.009315     -0.000324     -0.009437
      4.71013      4.41266      5.10468         0.005452     -0.014724     -0.012118
      8.17988      7.42997      4.85582         0.014132      0.004126     -0.016043
      2.02841      8.07601      9.13310        -0.019478     -0.010527      0.006969
      5.93828     10.57802      9.36422        -0.002485      0.021003      0.011262
      6.20165      1.43434      3.14381         0.017649     -0.015835     -0.002271
     10.52163      5.64601      8.99043        -0.022980     -0.000436      0.018427
     13.05890      4.88958      5.19870        -0.003661     -0.003255      0.007578
      8.77617     10.86926      6.91029         0.012988     -0.013396     -0.025049
     10.24518      9.67548      2.69240         0.012615     -0.012895     -0.010427
      1.35160      9.88070     11.89597         0.010959      0.007636      0.003107
      1.04060      5.26904      0.45045        -0.013426     -0.021750     -0.000098
      5.22718     10.35441      2.38603        -0.002328     -0.002100      0.003190
      5.38508     11.61460      4.51869        -0.004959     -0.002122      0.014524
      2.21856      9.19656      6.16672         0.000619      0.002095      0.001877
      2.07272      7.92523      4.03583        -0.002066     -0.003111     -0.016209
      6.49774     11.54575      6.67058        -0.010834     -0.005471      0.000624
      7.51983      0.06935      7.70700        -0.004189      0.000433      0.004141
      3.60815      1.70863      8.49479         0.009610      0.006323      0.004983
      2.57998     13.13039      7.46218        -0.005467     -0.002085      0.000645
      5.37143      6.16837      9.67409         0.006408      0.001893     -0.000983
      8.93627      3.27138     11.84934        -0.000478      0.003709      0.007425
     10.28864      7.69772      0.75364         0.001389     -0.004693      0.011827
     12.03299      9.43202      0.82234         0.023767      0.011926      0.009825
     10.14571     11.45299     11.01667         0.004728      0.015116     -0.020895
      8.40464      9.71027     10.91483        -0.016466     -0.008907     -0.015987
      1.24804     11.84551      0.07106        -0.003616      0.001202      0.003235
      1.81118     12.53027      2.39237        -0.005618     -0.000752      0.002582
     11.07556     13.06042      3.21985         0.010538     -0.002382     -0.004092
     10.51569     12.27548      0.94592        -0.001312      0.002424     -0.007221
      1.47693      1.81792      7.60665        -0.000519     -0.003107      0.016067
     10.92455     12.20248      7.67397         0.011443      0.005126     -0.018977
      9.80712      1.08391     11.93351         0.008604      0.000275     -0.000655
      9.16224      1.88963      0.70729         0.011060     -0.001507     -0.001879
     13.28767      2.67923      1.64037        -0.003078     -0.000070      0.006470
      0.48788      1.82443     12.88049         0.002856     -0.000252     -0.001476
      8.97350      4.06353      1.17329         0.013890     -0.002116     -0.013832
      7.05793      5.23862      2.21843        -0.001703     -0.000935     -0.003546
      8.49570      4.12598      6.11612        -0.012730      0.006164      0.010154
     10.39589      2.89121      5.06145         0.011157     -0.003298      0.003882
      7.26632      9.08728      7.19941        -0.015530      0.001059      0.007812
      3.14708      6.13356      7.15052         0.008925     -0.003374     -0.010129
      1.12279     10.11587      9.26075         0.006276      0.008827      0.007286
     13.42964     12.11079      9.90558        -0.001608      0.006606     -0.003527
      3.59304      0.30394     11.54136        -0.010958      0.009472     -0.002412
      4.76024     11.65449     11.00455        -0.017794      0.008070      0.002407
     13.23012      3.34227     11.20768        -0.005017      0.027070      0.010518
     11.51121      3.40412      9.41238         0.001109      0.002287     -0.006152
      1.17794      4.99082      6.91397        -0.002616     -0.005506      0.002755
      2.91198      4.38244      8.56888         0.001823     -0.002468     -0.004150
     11.82920      7.27569      3.70028         0.006252     -0.019500      0.002244
      9.73545      8.40825      8.19606        -0.009066      0.015661     -0.000455
      7.80003     10.63425      2.41711        -0.004876      0.009168      0.009113
      6.37256     12.53133      1.69538         0.019735     -0.008896      0.011927
      7.85586      1.42367      5.00464         0.004819     -0.006829     -0.004489
      9.29430     12.98981      5.70050        -0.015882      0.008787     -0.007574
      4.00344      2.69771      3.03289         0.003873      0.002102      0.002178
      2.83251      3.44767      0.95441         0.012150      0.000975      0.013169
      5.88386      1.50981     12.04443         0.001191     -0.001982      0.006805
      7.07181      0.86182      0.61876        -0.000735     -0.003104     -0.004252
     11.27509      6.60487     10.32497         0.002255     -0.002529      0.002766
      3.76196      2.84429     12.19379        -0.004832     -0.002831     -0.000075
 -----------------------------------------------------------------------------------
    total drift:                               -0.034590     -0.069910      0.048544


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.5043657584 eV

  energy  without entropy=    -1428.5540641366  energy(sigma->0) =    -1428.52093188
 
 d Force = 0.1336455E-03[ 0.221E-04, 0.245E-03]  d Energy = 0.1339627E-03-0.317E-06
 d Force = 0.5756633E+00[ 0.575E+00, 0.576E+00]  d Ewald  = 0.5756622E+00 0.108E-05


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




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




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




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



 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.6302243E-03  (-0.1263046E-01)
 number of electron     692.0000054 magnetization 
 augmentation part       29.5161261 magnetization 

  free energy =  -0.142850499935E+04  energy without entropy=  -0.142855466183E+04


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




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



 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.2396778E-03  (-0.3143079E-03)
 number of electron     692.0000054 magnetization 
 augmentation part       29.5161065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8487
  0.8487

  free energy =  -0.142850523903E+04  energy without entropy=  -0.142855506801E+04


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




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



 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.1847480E-04  (-0.9874719E-05)
 number of electron     692.0000054 magnetization 
 augmentation part       29.5158183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3484
  0.9108  1.7861

  free energy =  -0.142850522055E+04  energy without entropy=  -0.142855495215E+04


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




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



 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.2944362E-05  (-0.6245488E-05)
 number of electron     692.0000054 magnetization 
 augmentation part       29.5158183 magnetization 

  free energy =  -0.142850521761E+04  energy without entropy=  -0.142855500922E+04


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7089  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -57.1273       2 -55.2132       3 -55.2333       4 -57.1484       5 -55.0765
       6 -55.2790       7 -55.2940       8 -55.1795       9 -57.2119      10 -57.2367
      11 -55.3207      12 -54.4044      13 -54.2878      14 -55.8346      15 -54.3403
      16 -54.4584      17 -55.6522      18 -54.2364      19 -54.3354      20 -55.3778
      21 -54.3919      22 -54.2281      23 -57.4027      24 -55.5139      25 -55.5094
      26 -57.4449      27 -55.4149      28 -55.5202      29 -55.4864      30 -55.3366
      31 -57.3841      32 -57.4308      33 -55.3061      34 -54.1060      35 -54.0628
      36 -55.4204      37 -53.8708      38 -54.1329      39 -55.5644      40 -54.1301
      41 -54.2963      42 -55.2426      43 -54.2594      44 -54.1180      45 -57.2918
      46 -55.3171      47 -55.3988      48 -57.2817      49 -55.2679      50 -55.4700
      51 -55.2391      52 -55.1847      53 -56.9284      54 -57.4811      55 -55.3607
      56 -54.1949      57 -54.2829      58 -55.6887      59 -54.1672      60 -54.2620
      61 -55.9674      62 -54.3740      63 -54.5465      64 -55.3879      65 -54.6557
      66 -54.4980      67 -57.2012      68 -55.3740      69 -55.3771      70 -57.2675
      71 -55.2196      72 -55.3215      73 -55.3665      74 -55.2980      75 -57.3065
      76 -57.1590      77 -55.2896      78 -54.1553      79 -54.2110      80 -55.7363
      81 -54.1196      82 -54.1696      83 -56.4384      84 -55.0218      85 -55.0223
      86 -56.0367      87 -55.1690      88 -54.6092      89 -57.8607      90 -55.5898
      91 -55.5960      92 -57.7094      93 -55.4023      94 -55.4312      95 -55.4122
      96 -55.3901      97 -57.3383      98 -57.2833      99 -55.4394     100 -54.5341
     101 -54.4198     102 -55.8514     103 -54.3038     104 -54.5113     105 -55.4497
     106 -53.7763     107 -53.8377     108 -53.6418     109 -53.9682     110 -54.0339
     111 -70.2531     112 -70.5915     113 -70.8901     114 -70.8564     115 -70.6719
     116 -70.5546     117 -70.5831     118 -70.6787     119 -71.1778     120 -70.7821
     121 -77.2331     122 -75.8243     123 -75.7925     124 -75.9154     125 -75.9772
     126 -76.8525     127 -76.0788     128 -76.1704     129 -76.1295     130 -76.1379
     131 -77.2946     132 -76.0758     133 -75.9193     134 -75.5137     135 -75.7420
     136 -77.1742     137 -75.8331     138 -76.0060     139 -75.9955     140 -75.8683
     141 -77.1091     142 -76.6785     143 -76.4301     144 -76.0523     145 -75.9715
     146 -37.9418     147 -38.0920     148 -37.5959     149 -37.6064     150 -37.7303
     151 -37.7414     152 -37.4659     153 -37.4913     154 -37.7365     155 -37.6370
     156 -38.3930     157 -38.2025     158 -37.2716     159 -37.4038     160 -36.9504
     161 -37.2739     162 -37.3239     163 -37.4090     164 -37.5655     165 -37.4336
     166 -38.2743     167 -38.1052     168 -37.2360     169 -37.7080     170 -37.3997
     171 -37.4258     172 -37.6130     173 -37.7112     174 -38.0243     175 -37.8605
     176 -38.1596     177 -38.2494     178 -37.2506     179 -37.6634     180 -37.3545
     181 -37.1852     182 -37.8656     183 -38.0961     184 -38.1691     185 -37.7263
     186 -38.3134     187 -38.3498     188 -37.6826     189 -37.7233     190 -37.5839
     191 -37.7996     192 -36.8667     193 -37.0253     194 -37.3191     195 -37.5586
     196 -39.8331     197 -36.8053
 
 
 
 E-fermi :  -0.3766     XC(G=0):  -7.3698     alpha+bet : -6.2189


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9655      2.00000
      2     -22.6502      2.00000
      3     -22.6463      2.00000
      4     -22.6238      2.00000
      5     -22.6114      2.00000
      6     -22.5625      2.00000
      7     -22.5242      2.00000
      8     -22.5144      2.00000
      9     -22.4448      2.00000
     10     -22.4255      2.00000
     11     -22.3842      2.00000
     12     -22.3774      2.00000
     13     -22.3321      2.00000
     14     -22.2852      2.00000
     15     -22.2082      2.00000
     16     -22.0834      2.00000
     17     -22.0707      2.00000
     18     -21.9603      2.00000
     19     -21.9101      2.00000
     20     -21.8680      2.00000
     21     -21.8599      2.00000
     22     -21.8410      2.00000
     23     -21.7795      2.00000
     24     -21.7212      2.00000
     25     -21.4787      2.00000
     26     -20.2514      2.00000
     27     -19.9451      2.00000
     28     -19.8813      2.00000
     29     -19.8478      2.00000
     30     -19.7602      2.00000
     31     -19.7228      2.00000
     32     -19.7147      2.00000
     33     -19.6913      2.00000
     34     -19.6430      2.00000
     35     -19.3676      2.00000
     36     -18.1377      2.00000
     37     -18.0941      2.00000
     38     -17.9631      2.00000
     39     -17.9226      2.00000
     40     -17.7371      2.00000
     41     -17.2596      2.00000
     42     -17.1184      2.00000
     43     -17.1003      2.00000
     44     -16.9553      2.00000
     45     -16.8864      2.00000
     46     -16.8300      2.00000
     47     -16.7471      2.00000
     48     -16.6728      2.00000
     49     -16.5771      2.00000
     50     -16.3800      2.00000
     51     -16.0001      2.00000
     52     -15.9391      2.00000
     53     -15.8458      2.00000
     54     -15.7366      2.00000
     55     -15.6032      2.00000
     56     -15.3476      2.00000
     57     -15.2474      2.00000
     58     -15.2451      2.00000
     59     -15.0621      2.00000
     60     -14.9940      2.00000
     61     -14.9751      2.00000
     62     -14.7616      2.00000
     63     -14.7288      2.00000
     64     -14.7031      2.00000
     65     -14.4053      2.00000
     66     -14.3105      2.00000
     67     -14.2802      2.00000
     68     -14.2025      2.00000
     69     -14.1767      2.00000
     70     -14.1573      2.00000
     71     -14.0682      2.00000
     72     -14.0185      2.00000
     73     -13.9742      2.00000
     74     -13.9521      2.00000
     75     -13.9105      2.00000
     76     -13.8531      2.00000
     77     -13.6893      2.00000
     78     -13.6208      2.00000
     79     -13.4690      2.00000
     80     -13.3635      2.00000
     81     -13.0243      2.00000
     82     -12.9001      2.00000
     83     -12.8587      2.00000
     84     -12.7798      2.00000
     85     -12.6416      2.00000
     86     -12.5538      2.00000
     87     -12.5421      2.00000
     88     -12.4871      2.00000
     89     -12.4260      2.00000
     90     -12.2652      2.00000
     91     -12.1499      2.00000
     92     -11.9785      2.00000
     93     -11.9592      2.00000
     94     -11.7241      2.00000
     95     -11.6960      2.00000
     96     -11.6005      2.00000
     97     -11.4391      2.00000
     98     -11.4261      2.00000
     99     -11.2994      2.00000
    100     -11.1980      2.00000
    101     -11.1549      2.00000
    102     -11.0505      2.00000
    103     -11.0228      2.00000
    104     -10.9766      2.00000
    105     -10.9536      2.00000
    106     -10.8803      2.00000
    107     -10.8170      2.00000
    108     -10.6696      2.00000
    109     -10.6336      2.00000
    110     -10.5472      2.00000
    111     -10.5238      2.00000
    112     -10.5116      2.00000
    113     -10.3988      2.00000
    114     -10.3589      2.00000
    115     -10.3129      2.00000
    116     -10.2504      2.00000
    117     -10.2449      2.00000
    118     -10.1844      2.00000
    119     -10.1636      2.00000
    120     -10.0861      2.00000
    121     -10.0323      2.00000
    122      -9.9873      2.00000
    123      -9.8997      2.00000
    124      -9.7789      2.00000
    125      -9.6919      2.00000
    126      -9.5477      2.00000
    127      -9.4479      2.00000
    128      -9.3958      2.00000
    129      -9.3031      2.00000
    130      -9.1972      2.00000
    131      -9.1541      2.00000
    132      -9.0955      2.00000
    133      -9.0714      2.00000
    134      -9.0214      2.00000
    135      -8.9327      2.00000
    136      -8.8384      2.00000
    137      -8.7986      2.00000
    138      -8.7814      2.00000
    139      -8.7697      2.00000
    140      -8.6863      2.00000
    141      -8.6767      2.00000
    142      -8.4476      2.00000
    143      -8.3808      2.00000
    144      -8.3264      2.00000
    145      -8.2617      2.00000
    146      -8.1196      2.00000
    147      -8.0840      2.00000
    148      -8.0651      2.00000
    149      -7.9922      2.00000
    150      -7.8881      2.00000
    151      -7.8431      2.00000
    152      -7.8273      2.00000
    153      -7.7799      2.00000
    154      -7.7716      2.00000
    155      -7.6934      2.00000
    156      -7.6515      2.00000
    157      -7.6093      2.00000
    158      -7.5536      2.00000
    159      -7.5075      2.00000
    160      -7.4046      2.00000
    161      -7.3691      2.00000
    162      -7.3258      2.00000
    163      -7.2762      2.00000
    164      -7.1946      2.00000
    165      -7.1735      2.00000
    166      -7.1366      2.00000
    167      -7.1221      2.00000
    168      -7.1021      2.00000
    169      -7.0957      2.00000
    170      -7.0791      2.00000
    171      -7.0341      2.00000
    172      -7.0128      2.00000
    173      -6.9966      2.00000
    174      -6.9876      2.00000
    175      -6.9442      2.00000
    176      -6.9136      2.00000
    177      -6.8927      2.00000
    178      -6.8683      2.00000
    179      -6.8359      2.00000
    180      -6.8034      2.00000
    181      -6.7915      2.00000
    182      -6.7740      2.00000
    183      -6.7277      2.00000
    184      -6.7186      2.00000
    185      -6.6660      2.00000
    186      -6.6616      2.00000
    187      -6.6387      2.00000
    188      -6.6145      2.00000
    189      -6.5668      2.00000
    190      -6.5503      2.00000
    191      -6.4974      2.00000
    192      -6.4551      2.00000
    193      -6.4380      2.00000
    194      -6.4154      2.00000
    195      -6.3766      2.00000
    196      -6.3568      2.00000
    197      -6.3539      2.00000
    198      -6.3333      2.00000
    199      -6.3131      2.00000
    200      -6.2713      2.00000
    201      -6.2465      2.00000
    202      -6.2063      2.00000
    203      -6.1745      2.00000
    204      -6.1594      2.00000
    205      -6.1258      2.00000
    206      -6.1029      2.00000
    207      -6.0840      2.00000
    208      -6.0739      2.00000
    209      -6.0282      2.00000
    210      -6.0107      2.00000
    211      -5.9841      2.00000
    212      -5.9728      2.00000
    213      -5.9286      2.00000
    214      -5.9221      2.00000
    215      -5.8964      2.00000
    216      -5.8838      2.00000
    217      -5.8682      2.00000
    218      -5.8448      2.00000
    219      -5.8327      2.00000
    220      -5.8039      2.00000
    221      -5.7747      2.00000
    222      -5.7457      2.00000
    223      -5.7349      2.00000
    224      -5.6896      2.00000
    225      -5.6688      2.00000
    226      -5.6594      2.00000
    227      -5.6148      2.00000
    228      -5.5943      2.00000
    229      -5.5525      2.00000
    230      -5.5299      2.00000
    231      -5.5104      2.00000
    232      -5.4972      2.00000
    233      -5.4917      2.00000
    234      -5.4407      2.00000
    235      -5.4289      2.00000
    236      -5.3745      2.00000
    237      -5.3539      2.00000
    238      -5.3324      2.00000
    239      -5.3063      2.00000
    240      -5.2836      2.00000
    241      -5.2606      2.00000
    242      -5.2331      2.00000
    243      -5.2158      2.00000
    244      -5.1841      2.00000
    245      -5.1642      2.00000
    246      -5.1556      2.00000
    247      -5.0951      2.00000
    248      -5.0768      2.00000
    249      -5.0701      2.00000
    250      -5.0488      2.00000
    251      -5.0333      2.00000
    252      -4.9856      2.00000
    253      -4.9532      2.00000
    254      -4.9429      2.00000
    255      -4.9149      2.00000
    256      -4.8939      2.00000
    257      -4.8286      2.00000
    258      -4.8163      2.00000
    259      -4.7966      2.00000
    260      -4.7616      2.00000
    261      -4.7444      2.00000
    262      -4.7132      2.00000
    263      -4.6718      2.00000
    264      -4.6198      2.00000
    265      -4.6050      2.00000
    266      -4.5393      2.00000
    267      -4.4688      2.00000
    268      -4.3790      2.00000
    269      -4.3180      2.00000
    270      -4.2953      2.00000
    271      -4.2731      2.00000
    272      -4.1271      2.00000
    273      -4.1215      2.00000
    274      -4.0900      2.00000
    275      -4.0603      2.00000
    276      -3.9708      2.00000
    277      -3.9695      2.00000
    278      -3.8484      2.00000
    279      -3.7917      2.00000
    280      -3.6883      2.00000
    281      -3.5908      2.00000
    282      -3.5502      2.00000
    283      -3.4313      2.00000
    284      -3.4249      2.00000
    285      -3.4030      2.00000
    286      -3.3836      2.00000
    287      -3.2445      2.00000
    288      -3.1155      2.00000
    289      -3.0388      2.00000
    290      -2.9651      2.00000
    291      -2.9113      2.00000
    292      -2.8858      2.00000
    293      -2.8540      2.00000
    294      -2.8483      2.00000
    295      -2.8268      2.00000
    296      -2.7918      2.00000
    297      -2.7618      2.00000
    298      -2.7327      2.00000
    299      -2.7191      2.00000
    300      -2.6590      2.00000
    301      -2.6154      2.00000
    302      -2.6055      2.00000
    303      -2.5783      2.00000
    304      -2.5377      2.00000
    305      -2.4918      2.00000
    306      -2.4717      2.00000
    307      -2.4517      2.00000
    308      -2.3689      2.00000
    309      -2.3530      2.00000
    310      -2.3483      2.00000
    311      -2.3316      2.00000
    312      -2.2973      2.00000
    313      -2.2796      2.00000
    314      -2.2655      2.00000
    315      -2.2116      2.00000
    316      -2.1959      2.00000
    317      -2.1629      2.00000
    318      -2.0571      2.00000
    319      -1.9694      2.00000
    320      -1.9164      2.00000
    321      -1.8808      2.00000
    322      -1.8380      2.00000
    323      -1.8280      2.00000
    324      -1.7940      2.00000
    325      -1.7851      2.00000
    326      -1.7690      2.00000
    327      -1.7504      2.00000
    328      -1.7217      2.00000
    329      -1.6697      2.00000
    330      -1.6246      2.00000
    331      -1.6182      2.00000
    332      -1.5462      2.00000
    333      -1.5315      2.00000
    334      -1.4844      2.00000
    335      -1.4743      2.00000
    336      -1.4495      2.00000
    337      -1.4319      2.00000
    338      -1.3885      2.00000
    339      -1.3610      2.00000
    340      -1.2965      2.00000
    341      -1.1849      2.00000
    342      -0.8642      2.00305
    343      -0.6947      2.04705
    344      -0.6242      2.07087
    345      -0.5361      1.97867
    346      -0.5113      1.90036
    347       0.5111     -0.00000
    348       0.6071     -0.00000
    349       0.8044     -0.00000
    350       0.8652     -0.00000
    351       1.0431     -0.00000
    352       1.1701     -0.00000
    353       1.6246     -0.00000
    354       1.6470     -0.00000
    355       1.7979     -0.00000
    356       1.8205     -0.00000
    357       1.8687     -0.00000
    358       1.9339     -0.00000
    359       1.9528     -0.00000
    360       2.1352     -0.00000
    361       2.1990     -0.00000
    362       2.7044     -0.00000
    363       2.9404     -0.00000
    364       3.0410     -0.00000
    365       3.0549     -0.00000
    366       3.1010     -0.00000
    367       3.1925     -0.00000
    368       3.2225     -0.00000
    369       3.2481     -0.00000
    370       3.3307     -0.00000
    371       3.3408     -0.00000
    372       3.3845     -0.00000
    373       3.4085     -0.00000
    374       3.5071     -0.00000
    375       3.5739     -0.00000
    376       3.5788     -0.00000
    377       3.6167     -0.00000
    378       3.6378     -0.00000
    379       3.7173     -0.00000
    380       3.8035     -0.00000
    381       3.8416     -0.00000
    382       4.0135     -0.00000
    383       4.0947     -0.00000
    384       4.2010     -0.00000
    385       4.4249     -0.00000
    386       4.5845     -0.00000
    387       4.6280     -0.00000
    388       4.6612     -0.00000
    389       4.6816     -0.00000
    390       4.6962     -0.00000
    391       4.7532     -0.00000
    392       4.7904     -0.00000
    393       4.8294     -0.00000
    394       4.8514     -0.00000
    395       4.9001     -0.00000
    396       4.9642      0.00000
    397       4.9850      0.00000
    398       5.0151      0.00000
    399       5.0375      0.00000
    400       5.0608      0.00000
    401       5.0767      0.00000
    402       5.1203      0.00000
    403       5.1282      0.00000
    404       5.1623      0.00000
    405       5.2508      0.00000
    406       5.2760      0.00000
    407       5.4041      0.00000
    408       5.4465      0.00000
    409       5.5002      0.00000
    410       5.5652      0.00000
    411       5.6355      0.00000
    412       5.7017      0.00000
    413       5.7374      0.00000
    414       5.8330      0.00000
    415       5.9098      0.00000
    416       5.9782      0.00000
    417       6.0193      0.00000
    418       6.1147      0.00000
    419       6.1779      0.00000
    420       6.2076      0.00000
    421       6.2476      0.00000
    422       6.3108      0.00000
    423       6.3597      0.00000
    424       6.3932      0.00000
    425       6.3987      0.00000
    426       6.4637      0.00000
    427       6.5444      0.00000
    428       6.5997      0.00000
    429       6.6265      0.00000
    430       6.7050      0.00000
    431       6.7364      0.00000
    432       6.7526      0.00000
    433       6.7670      0.00000
    434       6.8157      0.00000
    435       6.8271      0.00000
    436       6.8840      0.00000
    437       6.9154      0.00000
    438       6.9473      0.00000
    439       6.9672      0.00000
    440       7.0319      0.00000
    441       7.0383      0.00000
    442       7.0648      0.00000
    443       7.1120      0.00000
    444       7.1663      0.00000
    445       7.1764      0.00000
    446       7.2102      0.00000
    447       7.2350      0.00000
    448       7.2593      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
 10.143  13.487  -0.001  -0.002  -0.003   0.004   0.007   0.011
 13.487  17.932  -0.001  -0.003  -0.005   0.006   0.009   0.015
 -0.001  -0.001  -4.304   0.005  -0.003   8.420  -0.008   0.004
 -0.002  -0.003   0.005  -4.290   0.002  -0.008   8.399  -0.004
 -0.003  -0.005  -0.003   0.002  -4.288   0.004  -0.004   8.395
  0.004   0.006   8.420  -0.008   0.004 -18.610   0.013  -0.004
  0.007   0.009  -0.008   8.399  -0.004   0.013 -18.577   0.011
  0.011   0.015   0.004  -0.004   8.395  -0.004   0.011 -18.568
 total augmentation occupancy for first ion, spin component:           1
  9.135  -4.363  -0.450  -0.026  -0.313  -0.105  -0.003  -0.070
 -4.363   2.235   0.285   0.049   0.240   0.067   0.002   0.046
 -0.450   0.285   1.885  -0.201   0.248   0.204  -0.039   0.035
 -0.026   0.049  -0.201   1.399   0.207  -0.040   0.119   0.027
 -0.313   0.240   0.248   0.207   1.532   0.035   0.027   0.131
 -0.105   0.067   0.204  -0.040   0.035   0.026  -0.007   0.006
 -0.003   0.002  -0.039   0.119   0.027  -0.007   0.011   0.003
 -0.070   0.046   0.035   0.027   0.131   0.006   0.003   0.013


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   900.29908   900.29908   900.29908
  Ewald   -3800.37271    78.10251 -2992.95477  -179.14910  2244.60252  1109.02995
  Hartree  6005.45873  9649.81132  6508.72099  -309.85554  1151.43242   203.82849
  E(xc)   -2772.85295 -2774.75594 -2772.53827     1.02373     5.69868     4.85543
  Local  -10839.68127-18454.45586-12208.64242   516.64211 -3326.64093 -1234.04674
  n-local -1260.23793 -1259.18333 -1258.38136    -8.24287    -0.29230    -5.08723
  augment   137.04080   139.30569   140.77802    -0.37685     2.32498     0.26405
  Kinetic 11611.22647 11706.42378 11666.05196   -17.55566   -76.20585   -74.79639
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -19.1197841    -14.4527443    -16.6667709      2.4858075      0.9195224      4.0475605
  in kB      -12.5320464     -9.4730391    -10.9242210      1.6293205      0.6027002      2.6529701
  external PRESSURE =     -10.9764355 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2444.40
      direct lattice vectors                 reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210 -0.033676850     0.000000000  0.074235440  0.000185589
     0.000000000 -0.033676850 13.470739210     0.000000000  0.000185589  0.074235440

  length of vectors
    13.470739210 13.470781306 13.470781306     0.074234976  0.074235672  0.074235672


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.480E+02 -.130E+02 -.763E+02   0.516E+02 0.142E+02 0.786E+02   -.356E+01 -.115E+01 -.225E+01   -.167E-02 -.783E-02 0.339E-02
   -.557E+02 0.699E+02 -.960E+02   0.562E+02 -.705E+02 0.965E+02   -.530E+00 0.644E+00 -.583E+00   0.549E-04 -.721E-03 0.972E-03
   -.524E+02 -.257E+02 -.185E+02   0.531E+02 0.267E+02 0.183E+02   -.626E+00 -.107E+01 0.213E+00   0.951E-03 0.171E-02 0.181E-02
   -.297E+02 -.363E+01 -.326E+01   0.333E+02 0.448E+01 0.588E+01   -.357E+01 -.839E+00 -.265E+01   0.740E-03 0.187E-02 0.229E-02
   -.550E+02 -.769E+02 -.440E+01   0.552E+02 0.803E+02 0.273E+01   -.187E+00 -.340E+01 0.166E+01   -.639E-03 0.182E-02 0.825E-03
   -.593E+02 -.841E+01 0.237E+01   0.588E+02 0.889E+01 -.351E+01   0.532E+00 -.489E+00 0.113E+01   -.422E-03 0.187E-02 -.101E-02
   -.395E+02 0.109E+03 -.433E+02   0.391E+02 -.110E+03 0.430E+02   0.461E+00 0.108E+01 0.281E+00   -.138E-02 0.694E-03 -.194E-02
   -.351E+02 0.149E+03 -.125E+03   0.349E+02 -.152E+03 0.126E+03   0.270E+00 0.295E+01 -.118E+01   -.101E-02 -.421E-03 -.506E-03
   -.961E+01 0.703E+02 0.266E+02   0.709E+01 -.711E+02 -.301E+02   0.254E+01 0.800E+00 0.347E+01   -.103E-02 0.333E-03 -.896E-03
   -.443E+02 0.221E+02 0.224E+02   0.414E+02 -.240E+02 -.253E+02   0.290E+01 0.193E+01 0.287E+01   -.478E-03 0.425E-02 -.296E-02
   -.333E+02 0.232E+02 0.737E+01   0.346E+02 -.207E+02 -.180E+01   -.132E+01 -.250E+01 -.559E+01   -.106E-02 0.654E-03 0.100E-02
   -.973E+02 -.440E+02 0.116E+03   0.988E+02 0.447E+02 -.117E+03   -.154E+01 -.703E+00 0.129E+01   -.124E-02 -.889E-03 -.273E-03
   -.608E+02 -.905E+02 0.920E+02   0.628E+02 0.920E+02 -.926E+02   -.195E+01 -.148E+01 0.597E+00   -.132E-02 -.233E-02 0.113E-03
   0.360E+02 -.266E+01 0.101E+03   -.361E+02 -.545E+00 -.108E+03   0.107E+00 0.321E+01 0.675E+01   -.119E-02 -.206E-02 -.153E-03
   0.147E+03 0.618E+02 -.575E+01   -.149E+03 -.625E+02 0.680E+01   0.135E+01 0.622E+00 -.105E+01   -.868E-03 -.105E-02 -.528E-03
   0.129E+03 0.100E+03 0.419E+01   -.130E+03 -.101E+03 -.418E+01   0.148E+01 0.919E+00 -.979E-02   -.934E-03 0.279E-03 0.137E-02
   -.132E+02 -.718E+02 0.701E+02   0.168E+02 0.784E+02 -.684E+02   -.362E+01 -.655E+01 -.168E+01   -.566E-03 -.105E-02 0.995E-03
   -.103E+03 0.108E+02 0.627E+02   0.105E+03 -.124E+02 -.630E+02   -.197E+01 0.163E+01 0.289E+00   0.713E-03 -.137E-02 0.145E-02
   -.140E+03 -.168E+02 0.240E+02   0.142E+03 0.164E+02 -.243E+02   -.227E+01 0.415E+00 0.333E+00   0.107E-02 -.946E-03 0.130E-02
   -.251E+02 -.216E+01 0.375E+02   0.226E+02 -.321E+01 -.407E+02   0.255E+01 0.538E+01 0.315E+01   -.540E-03 -.682E-03 0.259E-03
   0.630E+02 -.840E+02 0.129E+02   -.644E+02 0.849E+02 -.122E+02   0.145E+01 -.849E+00 -.728E+00   -.136E-02 0.195E-03 0.775E-03
   0.924E+02 -.593E+02 0.642E+02   -.944E+02 0.594E+02 -.643E+02   0.201E+01 -.608E-01 0.685E-01   -.108E-02 -.104E-03 0.120E-02
   -.347E+02 -.167E+02 -.262E+02   0.356E+02 0.202E+02 0.285E+02   -.929E+00 -.353E+01 -.234E+01   0.267E-02 -.788E-03 0.178E-02
   -.427E+02 0.285E+02 -.470E+02   0.437E+02 -.285E+02 0.480E+02   -.958E+00 -.382E-01 -.923E+00   0.153E-02 0.317E-03 0.779E-03
   0.346E+02 -.472E+02 -.111E+02   -.351E+02 0.483E+02 0.114E+02   0.472E+00 -.110E+01 -.340E+00   -.172E-03 0.191E-02 -.968E-05
   -.289E+02 -.317E+02 -.216E+02   0.305E+02 0.347E+02 0.245E+02   -.154E+01 -.297E+01 -.297E+01   -.260E-02 0.315E-02 -.176E-02
   0.107E+03 -.653E+02 -.188E+01   -.109E+03 0.671E+02 0.593E+00   0.232E+01 -.180E+01 0.129E+01   -.500E-03 0.180E-02 0.206E-04
   0.988E+02 -.188E+02 -.290E+02   -.997E+02 0.188E+02 0.282E+02   0.898E+00 0.117E-01 0.761E+00   0.151E-03 0.111E-02 0.149E-03
   0.296E+02 0.532E+02 -.663E+02   -.292E+02 -.544E+02 0.662E+02   -.390E+00 0.126E+01 0.126E+00   0.889E-03 0.912E-03 0.349E-03
   -.475E+02 0.836E+02 -.784E+02   0.499E+02 -.858E+02 0.801E+02   -.248E+01 0.216E+01 -.169E+01   0.214E-02 0.949E-04 0.748E-03
   0.830E+02 0.261E+02 -.423E+02   -.850E+02 -.291E+02 0.398E+02   0.205E+01 0.299E+01 0.248E+01   0.152E-02 0.632E-04 0.135E-03
   0.654E+02 0.176E+02 -.500E+02   -.666E+02 -.213E+02 0.483E+02   0.127E+01 0.374E+01 0.173E+01   -.153E-02 0.363E-02 -.516E-03
   0.788E+02 -.563E+02 -.587E+02   -.746E+02 0.617E+02 0.596E+02   -.419E+01 -.550E+01 -.842E+00   0.477E-03 0.744E-03 -.101E-02
   0.264E+02 0.597E+02 -.142E+03   -.260E+02 -.611E+02 0.145E+03   -.413E+00 0.135E+01 -.254E+01   -.333E-03 0.168E-02 -.442E-02
   -.405E+02 0.540E+02 -.126E+03   0.415E+02 -.544E+02 0.127E+03   -.107E+01 0.463E+00 -.149E+01   0.206E-02 0.517E-02 -.463E-02
   0.708E+02 0.118E+02 -.285E+01   -.762E+02 -.165E+02 0.262E+01   0.540E+01 0.470E+01 0.226E+00   0.428E-02 0.350E-02 0.816E-03
   0.117E+03 -.873E+02 0.776E+02   -.117E+03 0.899E+02 -.797E+02   0.631E+00 -.260E+01 0.216E+01   0.466E-02 -.333E-04 0.417E-02
   0.135E+03 -.807E+02 0.654E+02   -.136E+03 0.817E+02 -.675E+02   0.109E+01 -.963E+00 0.207E+01   0.161E-02 -.170E-02 0.228E-02
   -.423E+02 -.104E+02 -.548E+02   0.440E+02 0.126E+02 0.612E+02   -.169E+01 -.223E+01 -.640E+01   0.371E-03 -.899E-03 -.322E-02
   -.163E+03 0.193E+01 0.323E+01   0.165E+03 -.256E+01 -.438E+01   -.203E+01 0.635E+00 0.116E+01   -.688E-02 -.155E-02 -.215E-02
   -.189E+03 -.183E+02 -.240E+02   0.191E+03 0.179E+02 0.242E+02   -.220E+01 0.374E+00 -.134E+00   -.561E-02 -.152E-02 -.252E-02
   -.761E+02 -.295E+02 0.206E+02   0.754E+02 0.285E+02 -.271E+02   0.702E+00 0.969E+00 0.651E+01   -.539E-03 -.108E-02 -.291E-02
   0.810E+02 -.506E+02 -.398E+02   -.824E+02 0.511E+02 0.405E+02   0.143E+01 -.497E+00 -.664E+00   0.456E-02 -.214E-04 -.320E-02
   0.130E+03 -.107E+02 -.148E+02   -.132E+03 0.110E+02 0.145E+02   0.213E+01 -.239E+00 0.313E+00   0.614E-02 -.669E-03 -.613E-02
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   -.238E+02 0.312E+02 -.251E+02   0.281E+02 -.344E+02 0.276E+02   -.427E+01 0.330E+01 -.251E+01   0.633E-03 -.584E-04 0.246E-04
   -.266E+01 0.382E+02 -.615E+02   0.280E+01 -.428E+02 0.655E+02   -.130E+00 0.451E+01 -.398E+01   0.262E-04 -.388E-03 -.671E-03
   -.433E+02 0.231E+02 -.559E+02   0.474E+02 -.233E+02 0.601E+02   -.409E+01 0.249E+00 -.415E+01   0.274E-03 0.944E-03 -.112E-02
   0.324E+02 -.254E+02 0.332E+02   -.327E+02 0.302E+02 -.369E+02   0.273E+00 -.471E+01 0.371E+01   0.730E-03 -.153E-03 0.746E-03
   0.406E+02 -.273E+02 0.347E+02   -.450E+02 0.279E+02 -.387E+02   0.440E+01 -.591E+00 0.392E+01   0.240E-04 -.327E-03 0.282E-03
   -.563E+02 0.194E+01 0.158E+02   0.607E+02 -.331E+01 -.195E+02   -.434E+01 0.137E+01 0.370E+01   -.141E-02 -.265E-03 0.217E-03
   -.711E+02 -.902E+01 -.119E+02   0.768E+02 0.920E+01 0.135E+02   -.561E+01 -.189E+00 -.168E+01   -.997E-03 -.464E-03 -.441E-03
   0.454E+02 -.284E+02 -.234E+02   -.497E+02 0.299E+02 0.270E+02   0.431E+01 -.154E+01 -.358E+01   0.959E-03 0.135E-03 -.239E-03
   0.752E+02 -.221E+01 0.943E+01   -.808E+02 0.183E+01 -.111E+02   0.560E+01 0.385E+00 0.167E+01   0.141E-02 -.931E-04 -.996E-03
   -.519E+02 -.366E+02 0.301E+02   0.566E+02 0.402E+02 -.304E+02   -.468E+01 -.362E+01 0.268E+00   -.374E-03 0.103E-03 0.344E-03
   0.480E+02 0.328E+02 -.629E+01   -.527E+02 -.364E+02 0.652E+01   0.468E+01 0.362E+01 -.242E+00   0.331E-03 -.127E-03 -.232E-04
   0.656E+02 0.176E+02 0.125E+02   -.698E+02 -.198E+02 -.163E+02   0.417E+01 0.216E+01 0.376E+01   0.898E-03 0.159E-03 0.346E-03
   0.654E+02 0.125E+02 -.857E+01   -.709E+02 -.127E+02 0.101E+02   0.557E+01 0.240E+00 -.156E+01   0.128E-02 0.180E-03 -.565E-03
   -.622E+02 -.321E+02 -.494E+02   0.662E+02 0.338E+02 0.533E+02   -.403E+01 -.167E+01 -.384E+01   -.726E-03 -.168E-03 -.552E-03
   -.709E+02 -.842E+01 -.316E+02   0.766E+02 0.819E+01 0.303E+02   -.576E+01 0.234E+00 0.135E+01   -.919E-03 -.187E-03 -.845E-04
   0.113E+02 -.745E+01 0.424E+02   -.105E+02 0.776E+01 -.483E+02   -.760E+00 -.320E+00 0.589E+01   0.826E-03 0.188E-03 -.427E-03
   0.483E+02 -.339E+02 0.473E+02   -.521E+02 0.368E+02 -.506E+02   0.384E+01 -.284E+01 0.331E+01   0.130E-03 0.545E-03 -.108E-03
   -.159E+01 0.146E+02 -.595E+02   0.111E+01 -.144E+02 0.652E+02   0.471E+00 -.224E+00 -.569E+01   0.268E-03 -.212E-04 -.121E-03
   -.374E+02 0.289E+02 -.384E+02   0.413E+02 -.316E+02 0.416E+02   -.398E+01 0.268E+01 -.319E+01   0.497E-03 -.850E-05 -.619E-04
   -.403E+02 -.251E+02 -.968E+01   0.450E+02 0.287E+02 0.977E+01   -.472E+01 -.360E+01 -.867E-01   0.267E-03 0.185E-03 0.242E-03
   0.555E+02 0.321E+02 0.183E+02   -.603E+02 -.354E+02 -.184E+02   0.485E+01 0.338E+01 0.921E-01   0.165E-03 0.211E-04 -.609E-04
   0.414E+02 0.310E+02 0.387E+02   -.446E+02 -.354E+02 -.411E+02   0.322E+01 0.445E+01 0.243E+01   -.306E-03 0.105E-03 0.154E-03
   0.478E+02 0.297E+02 0.113E+02   -.537E+02 -.297E+02 -.122E+02   0.589E+01 0.425E-01 0.834E+00   -.367E-03 0.215E-04 0.485E-03
   -.454E+02 -.330E+02 -.475E+02   0.482E+02 0.372E+02 0.503E+02   -.283E+01 -.427E+01 -.278E+01   -.497E-03 -.734E-03 -.339E-03
   -.678E+02 -.693E+01 -.524E+02   0.735E+02 0.626E+01 0.540E+02   -.576E+01 0.679E+00 -.154E+01   -.115E-04 -.430E-03 0.260E-03
   0.658E+01 -.257E+02 -.576E+02   -.831E+01 0.274E+02 0.628E+02   0.172E+01 -.165E+01 -.518E+01   -.563E-03 0.417E-04 0.516E-03
   0.733E+02 0.117E+02 0.488E-01   -.791E+02 -.125E+02 0.108E+01   0.573E+01 0.806E+00 -.113E+01   0.529E-03 -.439E-03 0.577E-03
   -.339E+02 -.270E+02 0.652E+02   0.354E+02 0.295E+02 -.704E+02   -.153E+01 -.249E+01 0.514E+01   -.553E-04 0.137E-03 -.695E-04
   -.413E+02 -.187E+02 0.139E+02   0.471E+02 0.198E+02 -.149E+02   -.576E+01 -.111E+01 0.982E+00   0.185E-05 0.128E-03 -.811E-04
   -.409E+02 0.215E+02 0.633E+02   0.432E+02 -.229E+02 -.686E+02   -.234E+01 0.134E+01 0.525E+01   0.388E-03 -.208E-03 0.102E-03
   0.242E+02 -.179E+02 -.569E+02   -.266E+02 0.193E+02 0.622E+02   0.241E+01 -.137E+01 -.522E+01   -.675E-04 0.568E-03 -.251E-04
   0.228E+02 0.497E+02 0.547E+02   -.228E+02 -.547E+02 -.577E+02   0.534E-01 0.503E+01 0.300E+01   -.168E-03 -.211E-03 -.592E-03
   0.380E+02 0.213E+02 0.613E+02   -.415E+02 -.220E+02 -.660E+02   0.352E+01 0.619E+00 0.463E+01   -.211E-03 -.140E-02 -.104E-02
   -.115E+00 -.461E+02 -.370E+02   0.101E-01 0.511E+02 0.400E+02   0.109E+00 -.506E+01 -.294E+01   0.871E-03 0.486E-03 0.116E-02
   -.276E+02 -.338E+02 -.466E+02   0.310E+02 0.343E+02 0.514E+02   -.334E+01 -.490E+00 -.477E+01   0.808E-03 -.249E-03 0.687E-03
   0.381E+02 -.157E+02 -.445E+02   -.402E+02 0.171E+02 0.498E+02   0.210E+01 -.135E+01 -.534E+01   -.137E-02 0.114E-02 0.829E-03
   0.440E+02 -.293E+02 -.179E+02   -.489E+02 0.324E+02 0.184E+02   0.483E+01 -.309E+01 -.423E+00   -.117E-02 0.402E-03 -.186E-03
   -.145E+02 0.258E+02 0.247E+02   0.167E+02 -.272E+02 -.298E+02   -.222E+01 0.149E+01 0.507E+01   0.547E-03 -.248E-03 -.735E-03
   -.398E+02 0.358E+02 0.207E+02   0.448E+02 -.388E+02 -.212E+02   -.494E+01 0.292E+01 0.469E+00   0.136E-02 -.506E-03 -.143E-02
   0.562E+02 0.239E+01 0.315E+02   -.618E+02 -.422E+01 -.358E+02   0.559E+01 0.183E+01 0.431E+01   -.810E-04 -.321E-04 0.657E-03
   0.942E+01 -.184E+02 0.176E+02   -.123E+02 0.202E+02 -.225E+02   0.289E+01 -.184E+01 0.485E+01   -.114E-02 0.636E-03 -.143E-02
 -----------------------------------------------------------------------------------------------
   0.898E+01 0.449E+01 0.604E+02   -.671E-12 -.458E-12 0.810E-12   -.902E+01 -.454E+01 -.603E+02   0.435E-02 -.231E-01 0.343E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     12.59886      5.96260     11.85073        -0.007456      0.000309     -0.000546
      0.29557      6.65778     12.44712        -0.010625     -0.012485     -0.002043
      0.38502      7.93170     11.86885        -0.001313     -0.007011      0.001514
     12.77558      8.04886     10.83964        -0.014876      0.013602     -0.022071
      1.30969      8.87334     12.30436        -0.010202     -0.005759     -0.016235
      2.12091      8.45444     13.35132         0.008748     -0.005100     -0.007222
      2.04476      7.20445      0.43973         0.009340     -0.000845     -0.001994
      1.13537      6.25427     -0.00546         0.006650     -0.006591      0.003977
      2.89685      7.17016      1.65402         0.018450     -0.016638      0.027147
      3.01696      9.31462      0.72162         0.008902     -0.008038      0.005200
      3.66000      9.05803      3.08691         0.003634     -0.003877     -0.020403
      4.59274     10.08277      3.22723        -0.003821     -0.000468      0.008200
      4.67719     10.79334      4.42517         0.001831     -0.001068      0.000313
      3.82359     10.45431      5.47290         0.002144      0.004313      0.011819
      2.89546      9.41465      5.34001        -0.000901     -0.000233     -0.000040
      2.81308      8.71618      4.15032        -0.000056      0.001440     -0.001405
      4.46605     12.25198      6.98794        -0.007038     -0.022033      0.000386
      5.85443     12.35152      7.01556        -0.013123      0.000055      0.006419
      6.43624      0.01087      7.61916        -0.011318      0.002172      0.001015
      5.62423      1.01764      8.14243         0.011611      0.014242      0.009093
      4.23146      0.92612      8.06940         0.011269     -0.002700     -0.002119
      3.65706     13.27452      7.46929         0.010139     -0.008556      0.002916
      7.17992      2.03815      9.83558        -0.002261     -0.002563     -0.001966
      7.29842      3.40615     10.40590        -0.000122      0.003980      0.004209
      6.33915      4.22019      9.79564         0.001619      0.006272      0.003618
      5.65408      3.42568      8.75673         0.004667     -0.007621     -0.005630
      6.13314      5.54981     10.14657        -0.004213      0.009912     -0.001678
      7.00720      6.03072     11.11217        -0.005108     -0.002664     -0.001757
      7.98666      5.22475     11.69757        -0.003510     -0.000656      0.004184
      8.15805      3.88072     11.38920        -0.000497      0.000930      0.005961
      8.84015      6.07773     12.54888        -0.000769      0.002814      0.009707
      7.20058      7.42263     11.59359         0.002105      0.006148      0.005590
      9.26187      8.53460     12.53274        -0.000105     -0.004488      0.005498
     10.26694      8.50789      0.03289         0.004127      0.011117     -0.002503
     11.25826      9.47858      0.05969         0.003403     -0.001798     -0.002046
     11.22682     10.49756     12.61984         0.011342      0.012676     -0.010024
     10.18924     10.60358     11.69476         0.007843     -0.006282     -0.002484
      9.20769      9.62007     11.64402         0.007978      0.005203     -0.001822
     12.58186     11.97259      0.39294         0.006149      0.004451      0.000374
      0.45070     12.10353      0.76762         0.011941      0.001120      0.004412
      0.76906     12.49735      2.07266        -0.008626     -0.000780     -0.005090
     13.20770     12.79271      2.96427         0.004478      0.007266      0.002840
     11.87315     12.77016      2.53596         0.010313      0.000644     -0.004303
     11.55515     12.34586      1.26250         0.007884      0.007005      0.011828
     12.55660     12.30330      5.25607         0.025503      0.022583     -0.012791
     12.61008     13.01643      6.53566         0.004414     -0.004170     -0.002402
      0.19234      0.46720      6.50498         0.003319     -0.007595     -0.001766
      0.67386      0.52210      5.08137         0.008779      0.001346     -0.010678
      0.61387      1.15443      7.63947         0.005756     -0.005279     -0.013711
     13.31756      0.94307      8.78805        -0.000367      0.012353      0.001023
     12.15359      0.17984      8.76284         0.003948     -0.004975     -0.009103
     11.78722     12.87061      7.63969        -0.011319     -0.001624      0.016779
     11.45909      0.28216     10.05681        -0.002165     -0.000382      0.010671
      0.04744      1.46976     10.20000         0.002114     -0.010352      0.006543
     11.92437      1.44447     12.21403         0.009527      0.001431     -0.006268
     10.57425      1.45496     12.61078        -0.000749      0.004373      0.010506
     10.21019      1.92951      0.41064         0.010610     -0.001568     -0.001542
     11.18403      2.39203      1.29730         0.001425      0.000531      0.004930
     12.52921      2.36193      0.92356        -0.001583     -0.002521     -0.003804
     12.90118      1.86209     13.13721        -0.010584     -0.001237     -0.004449
      9.78829      3.37767      3.05472         0.015582     -0.005281     -0.005755
      8.84283      4.02294      2.25058        -0.007677      0.003809      0.002903
      7.77463      4.70163      2.84177         0.001319     -0.005552      0.001650
      7.64340      4.73930      4.22768        -0.001397      0.000480     -0.011865
      8.58587      4.07973      5.02877        -0.004433     -0.004114     -0.001071
      9.64729      3.39672      4.44986        -0.009244      0.006958     -0.001176
      5.40996      5.36128      5.39033        -0.014193      0.003434      0.002150
      5.13498      6.50166      6.33594        -0.011524     -0.003324     -0.000158
      6.24333      7.35728      6.32497        -0.013308      0.003993      0.012257
      7.18521      6.87026      5.29706         0.017451      0.004257     -0.016508
      6.39192      8.43613      7.19245        -0.000305     -0.002356     -0.006788
      5.32288      8.63986      8.05224        -0.003858     -0.002739      0.000477
      4.16902      7.85431      8.01242         0.007570     -0.003979     -0.004622
      4.04238      6.75128      7.16594        -0.006252     -0.000129      0.000118
      3.16737      8.47667      8.92150        -0.024576      0.009161      0.021949
      5.12483      9.73815      9.02603         0.005285      0.008632      0.006283
      3.06042     10.76596      9.99136        -0.003226     -0.003975      0.001591
      1.69675     10.91834      9.71748         0.007543      0.000163      0.003027
      1.02816     12.08872     10.06618         0.002607      0.004138      0.000307
      1.73300     13.16932     10.60465        -0.010974      0.007342     -0.001063
      3.06262     12.97336     10.99364        -0.004436      0.006555      0.002816
      3.71958     11.77567     10.71344        -0.010768     -0.006940     -0.001853
      1.49235      3.62207     10.04582         0.006895      0.002716     -0.009439
      0.09226      3.04482     10.19823        -0.002077     -0.006899     -0.026528
     12.56771      3.57146      9.20741        -0.013288      0.003192      0.011150
     12.96487      4.28780      8.12931         0.005841     -0.002641      0.006297
      0.90371      4.51160      7.85431         0.009425      0.005972     -0.011497
      1.85911      4.16663      8.74743         0.012455      0.001354     -0.008963
     11.07663      5.85480      7.91227        -0.012446     -0.003746      0.023771
     10.86980      6.98140      6.99548         0.004583      0.002764      0.000114
     11.51723      6.69579      5.78434         0.005566     -0.004828      0.005415
     12.30651      5.45128      5.97485        -0.006953      0.014180     -0.007585
     11.39385      7.52213      4.66911        -0.010722      0.013474     -0.001342
     10.63391      8.66894      4.88078        -0.007942      0.002702      0.010257
     10.10912      9.00180      6.13192        -0.006237      0.007366     -0.007335
     10.18598      8.16518      7.23377         0.008273     -0.016653     -0.001358
      9.33194     10.25118      6.00547         0.012443     -0.022041     -0.011580
     10.10199      9.65380      3.90052        -0.007227      0.005598     -0.012953
      8.61528     11.68366      4.11803        -0.003652      0.005320      0.004454
      7.82139     11.57245      2.97148         0.000072     -0.008698      0.002712
      7.02833     12.64457      2.55867        -0.002961      0.003929      0.000385
      7.03069      0.36205      3.33811         0.003670     -0.008169     -0.005742
      7.87008      0.48704      4.45127        -0.009001      0.006126     -0.004864
      8.66257     12.89643      4.81879         0.000567     -0.015280      0.003280
      5.58234      1.72404      1.93993         0.007186     -0.008777     -0.004760
      4.39327      2.45186      2.04442         0.009805     -0.004556      0.009882
      3.75308      2.86599      0.87891         0.002826     -0.001359     -0.001235
      4.27992      2.51626     13.09360         0.004770     -0.006475      0.009386
      5.46457      1.78431     13.01291        -0.003114     -0.002987     -0.005157
      6.13483      1.41180      0.69561         0.005695     -0.006501      0.004020
     12.05991      6.85549     10.93464        -0.007442     -0.021505      0.011580
      3.39949      8.48612      1.81190         0.004567     -0.004086      0.009568
      6.18662      2.12643      8.82656        -0.007756      0.007395     -0.010002
      8.40297      7.41461     12.34485        -0.009901      0.015327      0.001015
     13.38877     13.00238      4.36212        -0.016128     -0.021736     -0.010244
     12.28272      1.02817     10.89933         0.013499      0.015538     -0.001992
      6.71891      5.61688      4.88100        -0.006699     -0.009331     -0.009442
      3.76763      9.64373      9.45989        -0.020929      0.000081      0.008646
     12.04816      5.02031      7.32192        -0.008383      0.004433      0.002335
      9.30892     10.56473      4.64208        -0.000642     -0.004433      0.002442
      3.78489     11.07708      6.69486         0.009539      0.005422      0.001665
     12.17269      4.84197     12.09852        -0.017704     -0.026485      0.004470
     12.53283      8.95481     10.05473         0.005033      0.007196     -0.006969
      3.09695      6.23969      2.42018        -0.011033     -0.006591     -0.010177
      3.32464     10.48766      0.58372         0.008428      0.033523     -0.004297
     12.25688     11.44085     12.60955         0.001405      0.000906     -0.014067
      7.76120      1.02295     10.17741         0.007163     -0.018474      0.011090
      4.79895      3.80260      7.96693        -0.006023      0.006430     -0.010880
      9.75857      5.71492     13.26601         0.015039      0.007592      0.018785
      6.48789      8.39198     11.38063        -0.001851      0.021304     -0.005095
     10.93721      2.76434      2.60990        -0.002095      0.001727     -0.003703
     11.94807     11.26973      5.01471        -0.004744     -0.015126     -0.014409
      1.50145      1.25952      4.57781         0.007974      0.005046      0.009333
     10.35146     13.28602     10.27510        -0.000473     -0.008362     -0.011025
      2.25634      3.69253     11.01484         0.014862     -0.002894      0.008431
      1.23429      0.98955     10.83836        -0.017568      0.008609     -0.008540
      4.71027      4.41199      5.10412         0.007046     -0.006934     -0.007862
      8.17978      7.42985      4.85554        -0.018296     -0.011666      0.002260
      2.02824      8.07579      9.13327         0.020671      0.001015     -0.003693
      5.93777     10.57867      9.36462        -0.018066     -0.003164      0.001560
      6.20214      1.43399      3.14348         0.009930     -0.003265      0.005020
     10.52095      5.64643      8.99021         0.009271      0.011474     -0.038889
     13.05893      4.88931      5.19875        -0.003252     -0.003934      0.006816
      8.77620     10.86932      6.91004        -0.004745      0.007773      0.003546
     10.24578      9.67473      2.69275         0.003995     -0.010742      0.035056
      1.35213      9.88052     11.89642         0.007101      0.008784     -0.001622
      1.04003      5.26873      0.45011        -0.008847     -0.013023     -0.000418
      5.22695     10.35418      2.38619         0.001158      0.000670      0.001483
      5.38502     11.61470      4.51944        -0.002741      0.000135      0.013268
      2.21888      9.19684      6.16662        -0.003818     -0.000541      0.005009
      2.07275      7.92518      4.03506        -0.002410     -0.001769     -0.011694
      6.49751     11.54521      6.67044        -0.008330     -0.006383      0.000898
      7.51966      0.06940      7.70720         0.001857      0.000824      0.003727
      3.60848      1.70907      8.49513         0.007504      0.004885      0.003230
      2.58001     13.13036      7.46221        -0.007348     -0.002355      0.001106
      5.37168      6.16843      9.67403         0.008063      0.001852      0.000583
      8.93612      3.27160     11.84954        -0.002687      0.006384      0.006650
     10.28865      7.69822      0.75345         0.001604     -0.003946      0.012604
     12.03366      9.43268      0.82234         0.013834      0.009974      0.001614
     10.14603     11.45280     11.01657         0.005192      0.014746     -0.020906
      8.40425      9.70966     10.91456        -0.009849     -0.005261     -0.012416
      1.24807     11.84547      0.07098         0.001069     -0.001021     -0.004029
      1.81102     12.53027      2.39256        -0.001861     -0.001502      0.001170
     11.07574     13.06047      3.22011         0.012553     -0.004052     -0.009751
     10.51590     12.27558      0.94575        -0.004748      0.001601     -0.011055
      1.47712      1.81801      7.60745        -0.007023     -0.010305      0.009587
     10.92485     12.20246      7.67310        -0.000171     -0.001578     -0.013767
      9.80732      1.08382     11.93330         0.007449     -0.000021     -0.001061
      9.16251      1.88956      0.70722         0.004532     -0.001527      0.001380
     13.28767      2.67932      1.64086        -0.002629     -0.000524      0.005353
      0.48793      1.82438     12.88040         0.001765     -0.000178     -0.002000
      8.97408      4.06336      1.17298         0.012297     -0.001342     -0.009960
      7.05802      5.23847      2.21864        -0.003160     -0.000103     -0.005200
      8.49504      4.12635      6.11625        -0.010657      0.004147      0.004276
     10.39586      2.89140      5.06113         0.013090     -0.004750      0.008072
      7.26598      9.08765      7.19984        -0.018030     -0.004674      0.004439
      3.14720      6.13317      7.15005         0.008166      0.000143     -0.006995
      1.12281     10.11565      9.26073         0.004839      0.013675      0.009383
     13.42958     12.11093      9.90538        -0.003603      0.009834     -0.002756
      3.59284      0.30461     11.54146        -0.009398      0.010227     -0.001570
      4.75959     11.65478     11.00465        -0.010690      0.008051      0.004765
     13.23027      3.34324     11.20729        -0.006085      0.023138      0.011546
     11.51108      3.40422      9.41216        -0.002260      0.001163     -0.003059
      1.17790      4.99060      6.91403        -0.000190     -0.001911     -0.003959
      2.91219      4.38233      8.56875        -0.013347     -0.005866     -0.002004
     11.82948      7.27478      3.70051         0.002132     -0.012377      0.001422
      9.73511      8.40904      8.19583        -0.008506      0.010824      0.004487
      7.79971     10.63400      2.41694        -0.003820      0.012865      0.012412
      6.37321     12.53069      1.69551         0.017327     -0.005682      0.010814
      7.85610      1.42393      5.00484         0.004967     -0.006306     -0.003897
      9.29382     12.99039      5.70051        -0.009844      0.006056     -0.000982
      4.00342      2.69793      3.03313         0.003665      0.001870      0.004308
      2.83291      3.44780      0.95506         0.009636      0.002081      0.010887
      5.88411      1.50962     12.04437        -0.003439      0.000496      0.015768
      7.07188      0.86165      0.61836        -0.004508     -0.001256     -0.001227
     11.27491      6.60451     10.32496         0.003586     -0.000906      0.002497
      3.76203      2.84397     12.19410        -0.002985     -0.003267      0.003023
 -----------------------------------------------------------------------------------
    total drift:                               -0.039847     -0.067424      0.049416


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.5052176077 eV

  energy  without entropy=    -1428.5550092222  energy(sigma->0) =    -1428.52181481
 
 d Force = 0.8334136E-03[ 0.340E-03, 0.133E-02]  d Energy = 0.8518493E-03-0.184E-04
 d Force = 0.1391050E+01[ 0.139E+01, 0.139E+01]  d Ewald  = 0.1391051E+01-0.120E-05


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000852  1 .order   -0.000833   -0.001327   -0.000340
  (g-gl).g = 0.334E-02      g.g   = 0.353E-02  gl.gl    = 0.436E-02
 g(Force)  = 0.353E-02   g(Stress)= 0.000E+00 ortho     = 0.128E-03
 gamma     =   0.76634
 trial     =   0.36620
 opt step  =   0.49235  (harmonic =   0.49235) maximal distance =0.00129518
 next E    = -1428.505258   (d E  =  -0.00089)


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




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



 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3922441E-04  (-0.1505034E-02)
 number of electron     692.0000053 magnetization 
 augmentation part       29.5156891 magnetization 

  free energy =  -0.142850525978E+04  energy without entropy=  -0.142855500569E+04


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




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



 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.2972349E-04  (-0.3910619E-04)
 number of electron     692.0000053 magnetization 
 augmentation part       29.5157087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8336
  0.8336

  free energy =  -0.142850528950E+04  energy without entropy=  -0.142855510717E+04


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




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



 eigenvalue-minimisations  :   544
 total energy-change (2. order) : 0.2485656E-05  (-0.1096743E-05)
 number of electron     692.0000053 magnetization 
 augmentation part       29.5157087 magnetization 

  free energy =  -0.142850528701E+04  energy without entropy=  -0.142855507132E+04


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7089  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -57.1278       2 -55.2129       3 -55.2330       4 -57.1477       5 -55.0762
       6 -55.2789       7 -55.2939       8 -55.1793       9 -57.2112      10 -57.2375
      11 -55.3206      12 -54.4044      13 -54.2883      14 -55.8344      15 -54.3408
      16 -54.4589      17 -55.6517      18 -54.2363      19 -54.3350      20 -55.3772
      21 -54.3918      22 -54.2279      23 -57.4029      24 -55.5138      25 -55.5092
      26 -57.4448      27 -55.4148      28 -55.5202      29 -55.4864      30 -55.3365
      31 -57.3847      32 -57.4314      33 -55.3062      34 -54.1052      35 -54.0626
      36 -55.4205      37 -53.8703      38 -54.1325      39 -55.5653      40 -54.1307
      41 -54.2963      42 -55.2427      43 -54.2594      44 -54.1182      45 -57.2924
      46 -55.3174      47 -55.3986      48 -57.2814      49 -55.2678      50 -55.4699
      51 -55.2393      52 -55.1850      53 -56.9283      54 -57.4806      55 -55.3611
      56 -54.1953      57 -54.2831      58 -55.6890      59 -54.1677      60 -54.2622
      61 -55.9675      62 -54.3741      63 -54.5464      64 -55.3885      65 -54.6560
      66 -54.4980      67 -57.2014      68 -55.3744      69 -55.3775      70 -57.2669
      71 -55.2199      72 -55.3219      73 -55.3671      74 -55.2984      75 -57.3057
      76 -57.1582      77 -55.2890      78 -54.1550      79 -54.2107      80 -55.7363
      81 -54.1197      82 -54.1694      83 -56.4391      84 -55.0221      85 -55.0224
      86 -56.0367      87 -55.1689      88 -54.6091      89 -57.8595      90 -55.5901
      91 -55.5964      92 -57.7096      93 -55.4025      94 -55.4316      95 -55.4123
      96 -55.3904      97 -57.3392      98 -57.2822      99 -55.4390     100 -54.5344
     101 -54.4195     102 -55.8512     103 -54.3040     104 -54.5116     105 -55.4492
     106 -53.7763     107 -53.8377     108 -53.6412     109 -53.9683     110 -54.0338
     111 -70.2517     112 -70.5904     113 -70.8880     114 -70.8556     115 -70.6707
     116 -70.5539     117 -70.5835     118 -70.6788     119 -71.1789     120 -70.7828
     121 -77.2323     122 -75.8277     123 -75.7916     124 -75.9141     125 -75.9800
     126 -76.8527     127 -76.0797     128 -76.1717     129 -76.1306     130 -76.1402
     131 -77.2943     132 -76.0782     133 -75.9176     134 -75.5122     135 -75.7427
     136 -77.1734     137 -75.8348     138 -76.0035     139 -75.9941     140 -75.8670
     141 -77.1100     142 -76.6743     143 -76.4312     144 -76.0544     145 -75.9676
     146 -37.9419     147 -38.0911     148 -37.5962     149 -37.6071     150 -37.7307
     151 -37.7413     152 -37.4665     153 -37.4917     154 -37.7367     155 -37.6369
     156 -38.3927     157 -38.2021     158 -37.2707     159 -37.4026     160 -36.9499
     161 -37.2735     162 -37.3252     163 -37.4091     164 -37.5651     165 -37.4340
     166 -38.2733     167 -38.1067     168 -37.2363     169 -37.7088     170 -37.4002
     171 -37.4259     172 -37.6131     173 -37.7112     174 -38.0239     175 -37.8608
     176 -38.1595     177 -38.2496     178 -37.2500     179 -37.6634     180 -37.3549
     181 -37.1851     182 -37.8658     183 -38.0967     184 -38.1700     185 -37.7246
     186 -38.3134     187 -38.3503     188 -37.6824     189 -37.7231     190 -37.5844
     191 -37.8006     192 -36.8673     193 -37.0256     194 -37.3183     195 -37.5583
     196 -39.8318     197 -36.8047
 
 
 
 E-fermi :  -0.3767     XC(G=0):  -7.3698     alpha+bet : -6.2189


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9622      2.00000
      2     -22.6491      2.00000
      3     -22.6447      2.00000
      4     -22.6232      2.00000
      5     -22.6119      2.00000
      6     -22.5639      2.00000
      7     -22.5258      2.00000
      8     -22.5151      2.00000
      9     -22.4431      2.00000
     10     -22.4265      2.00000
     11     -22.3826      2.00000
     12     -22.3777      2.00000
     13     -22.3296      2.00000
     14     -22.2848      2.00000
     15     -22.2086      2.00000
     16     -22.0853      2.00000
     17     -22.0728      2.00000
     18     -21.9595      2.00000
     19     -21.9108      2.00000
     20     -21.8684      2.00000
     21     -21.8567      2.00000
     22     -21.8400      2.00000
     23     -21.7787      2.00000
     24     -21.7219      2.00000
     25     -21.4802      2.00000
     26     -20.2516      2.00000
     27     -19.9440      2.00000
     28     -19.8812      2.00000
     29     -19.8479      2.00000
     30     -19.7597      2.00000
     31     -19.7220      2.00000
     32     -19.7138      2.00000
     33     -19.6908      2.00000
     34     -19.6419      2.00000
     35     -19.3666      2.00000
     36     -18.1382      2.00000
     37     -18.0938      2.00000
     38     -17.9631      2.00000
     39     -17.9227      2.00000
     40     -17.7367      2.00000
     41     -17.2599      2.00000
     42     -17.1184      2.00000
     43     -17.0999      2.00000
     44     -16.9554      2.00000
     45     -16.8864      2.00000
     46     -16.8299      2.00000
     47     -16.7470      2.00000
     48     -16.6729      2.00000
     49     -16.5768      2.00000
     50     -16.3801      2.00000
     51     -16.0007      2.00000
     52     -15.9385      2.00000
     53     -15.8456      2.00000
     54     -15.7365      2.00000
     55     -15.6024      2.00000
     56     -15.3475      2.00000
     57     -15.2476      2.00000
     58     -15.2453      2.00000
     59     -15.0625      2.00000
     60     -14.9940      2.00000
     61     -14.9753      2.00000
     62     -14.7616      2.00000
     63     -14.7290      2.00000
     64     -14.7027      2.00000
     65     -14.4052      2.00000
     66     -14.3112      2.00000
     67     -14.2798      2.00000
     68     -14.2027      2.00000
     69     -14.1766      2.00000
     70     -14.1574      2.00000
     71     -14.0683      2.00000
     72     -14.0187      2.00000
     73     -13.9743      2.00000
     74     -13.9523      2.00000
     75     -13.9099      2.00000
     76     -13.8525      2.00000
     77     -13.6892      2.00000
     78     -13.6212      2.00000
     79     -13.4689      2.00000
     80     -13.3635      2.00000
     81     -13.0243      2.00000
     82     -12.8995      2.00000
     83     -12.8588      2.00000
     84     -12.7797      2.00000
     85     -12.6411      2.00000
     86     -12.5538      2.00000
     87     -12.5419      2.00000
     88     -12.4872      2.00000
     89     -12.4257      2.00000
     90     -12.2650      2.00000
     91     -12.1496      2.00000
     92     -11.9783      2.00000
     93     -11.9588      2.00000
     94     -11.7237      2.00000
     95     -11.6956      2.00000
     96     -11.6000      2.00000
     97     -11.4391      2.00000
     98     -11.4256      2.00000
     99     -11.3002      2.00000
    100     -11.1978      2.00000
    101     -11.1551      2.00000
    102     -11.0501      2.00000
    103     -11.0226      2.00000
    104     -10.9763      2.00000
    105     -10.9534      2.00000
    106     -10.8805      2.00000
    107     -10.8171      2.00000
    108     -10.6702      2.00000
    109     -10.6336      2.00000
    110     -10.5469      2.00000
    111     -10.5234      2.00000
    112     -10.5120      2.00000
    113     -10.3984      2.00000
    114     -10.3587      2.00000
    115     -10.3126      2.00000
    116     -10.2501      2.00000
    117     -10.2449      2.00000
    118     -10.1843      2.00000
    119     -10.1636      2.00000
    120     -10.0856      2.00000
    121     -10.0323      2.00000
    122      -9.9872      2.00000
    123      -9.8997      2.00000
    124      -9.7790      2.00000
    125      -9.6917      2.00000
    126      -9.5476      2.00000
    127      -9.4479      2.00000
    128      -9.3957      2.00000
    129      -9.3028      2.00000
    130      -9.1968      2.00000
    131      -9.1539      2.00000
    132      -9.0955      2.00000
    133      -9.0710      2.00000
    134      -9.0214      2.00000
    135      -8.9324      2.00000
    136      -8.8385      2.00000
    137      -8.7985      2.00000
    138      -8.7815      2.00000
    139      -8.7695      2.00000
    140      -8.6862      2.00000
    141      -8.6763      2.00000
    142      -8.4470      2.00000
    143      -8.3808      2.00000
    144      -8.3256      2.00000
    145      -8.2615      2.00000
    146      -8.1196      2.00000
    147      -8.0840      2.00000
    148      -8.0650      2.00000
    149      -7.9923      2.00000
    150      -7.8880      2.00000
    151      -7.8429      2.00000
    152      -7.8270      2.00000
    153      -7.7799      2.00000
    154      -7.7715      2.00000
    155      -7.6931      2.00000
    156      -7.6513      2.00000
    157      -7.6092      2.00000
    158      -7.5535      2.00000
    159      -7.5075      2.00000
    160      -7.4043      2.00000
    161      -7.3688      2.00000
    162      -7.3255      2.00000
    163      -7.2762      2.00000
    164      -7.1946      2.00000
    165      -7.1735      2.00000
    166      -7.1365      2.00000
    167      -7.1221      2.00000
    168      -7.1019      2.00000
    169      -7.0957      2.00000
    170      -7.0793      2.00000
    171      -7.0342      2.00000
    172      -7.0128      2.00000
    173      -6.9967      2.00000
    174      -6.9877      2.00000
    175      -6.9442      2.00000
    176      -6.9135      2.00000
    177      -6.8928      2.00000
    178      -6.8683      2.00000
    179      -6.8358      2.00000
    180      -6.8032      2.00000
    181      -6.7915      2.00000
    182      -6.7740      2.00000
    183      -6.7277      2.00000
    184      -6.7185      2.00000
    185      -6.6660      2.00000
    186      -6.6617      2.00000
    187      -6.6384      2.00000
    188      -6.6146      2.00000
    189      -6.5669      2.00000
    190      -6.5504      2.00000
    191      -6.4974      2.00000
    192      -6.4549      2.00000
    193      -6.4382      2.00000
    194      -6.4150      2.00000
    195      -6.3767      2.00000
    196      -6.3568      2.00000
    197      -6.3540      2.00000
    198      -6.3335      2.00000
    199      -6.3133      2.00000
    200      -6.2714      2.00000
    201      -6.2464      2.00000
    202      -6.2063      2.00000
    203      -6.1745      2.00000
    204      -6.1592      2.00000
    205      -6.1260      2.00000
    206      -6.1028      2.00000
    207      -6.0842      2.00000
    208      -6.0738      2.00000
    209      -6.0282      2.00000
    210      -6.0106      2.00000
    211      -5.9842      2.00000
    212      -5.9728      2.00000
    213      -5.9286      2.00000
    214      -5.9218      2.00000
    215      -5.8967      2.00000
    216      -5.8837      2.00000
    217      -5.8685      2.00000
    218      -5.8448      2.00000
    219      -5.8332      2.00000
    220      -5.8039      2.00000
    221      -5.7749      2.00000
    222      -5.7458      2.00000
    223      -5.7348      2.00000
    224      -5.6897      2.00000
    225      -5.6690      2.00000
    226      -5.6595      2.00000
    227      -5.6149      2.00000
    228      -5.5946      2.00000
    229      -5.5527      2.00000
    230      -5.5303      2.00000
    231      -5.5107      2.00000
    232      -5.4974      2.00000
    233      -5.4915      2.00000
    234      -5.4409      2.00000
    235      -5.4286      2.00000
    236      -5.3746      2.00000
    237      -5.3539      2.00000
    238      -5.3323      2.00000
    239      -5.3064      2.00000
    240      -5.2837      2.00000
    241      -5.2606      2.00000
    242      -5.2330      2.00000
    243      -5.2158      2.00000
    244      -5.1839      2.00000
    245      -5.1644      2.00000
    246      -5.1557      2.00000
    247      -5.0950      2.00000
    248      -5.0768      2.00000
    249      -5.0699      2.00000
    250      -5.0489      2.00000
    251      -5.0333      2.00000
    252      -4.9856      2.00000
    253      -4.9532      2.00000
    254      -4.9429      2.00000
    255      -4.9147      2.00000
    256      -4.8939      2.00000
    257      -4.8285      2.00000
    258      -4.8161      2.00000
    259      -4.7960      2.00000
    260      -4.7614      2.00000
    261      -4.7442      2.00000
    262      -4.7130      2.00000
    263      -4.6716      2.00000
    264      -4.6197      2.00000
    265      -4.6047      2.00000
    266      -4.5391      2.00000
    267      -4.4686      2.00000
    268      -4.3787      2.00000
    269      -4.3180      2.00000
    270      -4.2952      2.00000
    271      -4.2731      2.00000
    272      -4.1272      2.00000
    273      -4.1214      2.00000
    274      -4.0899      2.00000
    275      -4.0602      2.00000
    276      -3.9707      2.00000
    277      -3.9697      2.00000
    278      -3.8484      2.00000
    279      -3.7913      2.00000
    280      -3.6883      2.00000
    281      -3.5910      2.00000
    282      -3.5503      2.00000
    283      -3.4313      2.00000
    284      -3.4250      2.00000
    285      -3.4029      2.00000
    286      -3.3834      2.00000
    287      -3.2442      2.00000
    288      -3.1154      2.00000
    289      -3.0388      2.00000
    290      -2.9652      2.00000
    291      -2.9114      2.00000
    292      -2.8853      2.00000
    293      -2.8542      2.00000
    294      -2.8480      2.00000
    295      -2.8267      2.00000
    296      -2.7921      2.00000
    297      -2.7617      2.00000
    298      -2.7326      2.00000
    299      -2.7191      2.00000
    300      -2.6587      2.00000
    301      -2.6155      2.00000
    302      -2.6058      2.00000
    303      -2.5784      2.00000
    304      -2.5382      2.00000
    305      -2.4919      2.00000
    306      -2.4720      2.00000
    307      -2.4516      2.00000
    308      -2.3693      2.00000
    309      -2.3532      2.00000
    310      -2.3487      2.00000
    311      -2.3314      2.00000
    312      -2.2971      2.00000
    313      -2.2797      2.00000
    314      -2.2655      2.00000
    315      -2.2120      2.00000
    316      -2.1962      2.00000
    317      -2.1624      2.00000
    318      -2.0571      2.00000
    319      -1.9694      2.00000
    320      -1.9168      2.00000
    321      -1.8807      2.00000
    322      -1.8384      2.00000
    323      -1.8279      2.00000
    324      -1.7936      2.00000
    325      -1.7851      2.00000
    326      -1.7691      2.00000
    327      -1.7504      2.00000
    328      -1.7220      2.00000
    329      -1.6697      2.00000
    330      -1.6243      2.00000
    331      -1.6179      2.00000
    332      -1.5462      2.00000
    333      -1.5313      2.00000
    334      -1.4842      2.00000
    335      -1.4745      2.00000
    336      -1.4498      2.00000
    337      -1.4316      2.00000
    338      -1.3886      2.00000
    339      -1.3606      2.00000
    340      -1.2968      2.00000
    341      -1.1851      2.00000
    342      -0.8639      2.00307
    343      -0.6944      2.04719
    344      -0.6245      2.07085
    345      -0.5356      1.97704
    346      -0.5118      1.90184
    347       0.5107     -0.00000
    348       0.6070     -0.00000
    349       0.8039     -0.00000
    350       0.8649     -0.00000
    351       1.0434     -0.00000
    352       1.1704     -0.00000
    353       1.6243     -0.00000
    354       1.6475     -0.00000
    355       1.7978     -0.00000
    356       1.8203     -0.00000
    357       1.8687     -0.00000
    358       1.9342     -0.00000
    359       1.9533     -0.00000
    360       2.1348     -0.00000
    361       2.1989     -0.00000
    362       2.7048     -0.00000
    363       2.9401     -0.00000
    364       3.0412     -0.00000
    365       3.0550     -0.00000
    366       3.1011     -0.00000
    367       3.1924     -0.00000
    368       3.2224     -0.00000
    369       3.2477     -0.00000
    370       3.3307     -0.00000
    371       3.3407     -0.00000
    372       3.3846     -0.00000
    373       3.4084     -0.00000
    374       3.5071     -0.00000
    375       3.5738     -0.00000
    376       3.5791     -0.00000
    377       3.6166     -0.00000
    378       3.6381     -0.00000
    379       3.7174     -0.00000
    380       3.8035     -0.00000
    381       3.8416     -0.00000
    382       4.0135     -0.00000
    383       4.0945     -0.00000
    384       4.2010     -0.00000
    385       4.4249     -0.00000
    386       4.5845     -0.00000
    387       4.6281     -0.00000
    388       4.6610     -0.00000
    389       4.6812     -0.00000
    390       4.6960     -0.00000
    391       4.7531     -0.00000
    392       4.7902     -0.00000
    393       4.8291     -0.00000
    394       4.8515     -0.00000
    395       4.9000     -0.00000
    396       4.9643      0.00000
    397       4.9849      0.00000
    398       5.0150      0.00000
    399       5.0372      0.00000
    400       5.0607      0.00000
    401       5.0766      0.00000
    402       5.1203      0.00000
    403       5.1282      0.00000
    404       5.1622      0.00000
    405       5.2507      0.00000
    406       5.2760      0.00000
    407       5.4041      0.00000
    408       5.4465      0.00000
    409       5.5002      0.00000
    410       5.5653      0.00000
    411       5.6355      0.00000
    412       5.7017      0.00000
    413       5.7374      0.00000
    414       5.8331      0.00000
    415       5.9099      0.00000
    416       5.9783      0.00000
    417       6.0193      0.00000
    418       6.1147      0.00000
    419       6.1779      0.00000
    420       6.2076      0.00000
    421       6.2474      0.00000
    422       6.3107      0.00000
    423       6.3597      0.00000
    424       6.3931      0.00000
    425       6.3986      0.00000
    426       6.4635      0.00000
    427       6.5444      0.00000
    428       6.5996      0.00000
    429       6.6265      0.00000
    430       6.7050      0.00000
    431       6.7363      0.00000
    432       6.7525      0.00000
    433       6.7670      0.00000
    434       6.8157      0.00000
    435       6.8271      0.00000
    436       6.8840      0.00000
    437       6.9154      0.00000
    438       6.9472      0.00000
    439       6.9672      0.00000
    440       7.0317      0.00000
    441       7.0382      0.00000
    442       7.0648      0.00000
    443       7.1120      0.00000
    444       7.1662      0.00000
    445       7.1764      0.00000
    446       7.2099      0.00000
    447       7.2325      0.00000
    448       7.2592      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
 10.143  13.487  -0.001  -0.002  -0.003   0.004   0.007   0.011
 13.487  17.932  -0.001  -0.003  -0.005   0.006   0.009   0.015
 -0.001  -0.001  -4.304   0.005  -0.003   8.421  -0.008   0.004
 -0.002  -0.003   0.005  -4.290   0.002  -0.008   8.399  -0.004
 -0.003  -0.005  -0.003   0.002  -4.288   0.004  -0.004   8.395
  0.004   0.006   8.421  -0.008   0.004 -18.610   0.013  -0.004
  0.007   0.009  -0.008   8.399  -0.004   0.013 -18.577   0.011
  0.011   0.015   0.004  -0.004   8.395  -0.004   0.011 -18.569
 total augmentation occupancy for first ion, spin component:           1
  9.136  -4.364  -0.451  -0.026  -0.314  -0.105  -0.003  -0.070
 -4.364   2.236   0.285   0.049   0.241   0.067   0.002   0.046
 -0.451   0.285   1.885  -0.202   0.249   0.204  -0.039   0.035
 -0.026   0.049  -0.202   1.399   0.207  -0.040   0.119   0.027
 -0.314   0.241   0.249   0.207   1.531   0.035   0.027   0.131
 -0.105   0.067   0.204  -0.040   0.035   0.026  -0.007   0.006
 -0.003   0.002  -0.039   0.119   0.027  -0.007   0.011   0.003
 -0.070   0.046   0.035   0.027   0.131   0.006   0.003   0.013


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   900.29908   900.29908   900.29908
  Ewald   -3800.69978    78.14644 -2993.15035  -179.46731  2244.31472  1108.78957
  Hartree  6005.21429  9649.74235  6508.66593  -309.95682  1151.28393   203.59250
  E(xc)   -2772.84780 -2774.74859 -2772.53262     1.02349     5.69949     4.85530
  Local  -10839.13034-18454.38977-12208.42480   517.02765 -3326.20107 -1233.55761
  n-local -1260.21636 -1259.17193 -1258.36335    -8.23244    -0.28182    -5.09073
  augment   137.04215   139.30561   140.78099    -0.37801     2.32354     0.26347
  Kinetic 11611.20937 11706.31320 11666.05545   -17.57779   -76.30162   -74.79619
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -19.1293832    -14.5036061    -16.6696681      2.4387563      0.8371620      4.0563051
  in kB      -12.5383382     -9.5063764    -10.9261199      1.5984807      0.5487171      2.6587018
  external PRESSURE =     -10.9902782 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2444.40
      direct lattice vectors                 reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210 -0.033676850     0.000000000  0.074235440  0.000185589
     0.000000000 -0.033676850 13.470739210     0.000000000  0.000185589  0.074235440

  length of vectors
    13.470739210 13.470781306 13.470781306     0.074234976  0.074235672  0.074235672


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.480E+02 -.131E+02 -.763E+02   0.516E+02 0.143E+02 0.786E+02   -.356E+01 -.115E+01 -.225E+01   0.210E-02 0.522E-03 0.552E-03
   -.556E+02 0.699E+02 -.959E+02   0.561E+02 -.705E+02 0.965E+02   -.530E+00 0.646E+00 -.584E+00   -.344E-03 -.141E-03 -.592E-03
   -.524E+02 -.256E+02 -.185E+02   0.530E+02 0.267E+02 0.183E+02   -.624E+00 -.107E+01 0.213E+00   0.842E-03 -.517E-03 0.109E-02
   -.297E+02 -.362E+01 -.326E+01   0.333E+02 0.447E+01 0.588E+01   -.357E+01 -.840E+00 -.264E+01   -.329E-03 -.610E-03 0.674E-04
   -.550E+02 -.769E+02 -.438E+01   0.552E+02 0.803E+02 0.271E+01   -.186E+00 -.340E+01 0.166E+01   -.419E-03 0.927E-04 0.582E-03
   -.594E+02 -.842E+01 0.233E+01   0.589E+02 0.890E+01 -.347E+01   0.533E+00 -.490E+00 0.114E+01   0.860E-03 0.113E-02 0.264E-02
   -.395E+02 0.109E+03 -.433E+02   0.391E+02 -.110E+03 0.430E+02   0.460E+00 0.108E+01 0.282E+00   -.570E-03 0.367E-03 0.686E-03
   -.351E+02 0.149E+03 -.125E+03   0.349E+02 -.152E+03 0.126E+03   0.269E+00 0.295E+01 -.118E+01   0.894E-03 -.347E-03 0.102E-02
   -.962E+01 0.703E+02 0.266E+02   0.710E+01 -.711E+02 -.300E+02   0.254E+01 0.800E+00 0.347E+01   0.347E-03 0.688E-03 0.862E-03
   -.443E+02 0.222E+02 0.225E+02   0.414E+02 -.241E+02 -.253E+02   0.289E+01 0.193E+01 0.287E+01   -.743E-03 -.979E-03 0.509E-04
   -.333E+02 0.232E+02 0.739E+01   0.346E+02 -.207E+02 -.182E+01   -.132E+01 -.250E+01 -.558E+01   0.392E-03 0.566E-03 -.109E-02
   -.973E+02 -.440E+02 0.116E+03   0.988E+02 0.447E+02 -.117E+03   -.154E+01 -.704E+00 0.129E+01   0.302E-04 0.264E-03 -.390E-03
   -.608E+02 -.905E+02 0.920E+02   0.628E+02 0.920E+02 -.926E+02   -.195E+01 -.148E+01 0.596E+00   0.597E-03 -.583E-03 -.199E-02
   0.361E+02 -.268E+01 0.101E+03   -.362E+02 -.519E+00 -.108E+03   0.108E+00 0.321E+01 0.675E+01   -.142E-03 -.592E-03 -.783E-04
   0.147E+03 0.618E+02 -.576E+01   -.149E+03 -.624E+02 0.681E+01   0.135E+01 0.623E+00 -.105E+01   0.641E-03 -.319E-03 0.101E-03
   0.129E+03 0.100E+03 0.421E+01   -.130E+03 -.101E+03 -.421E+01   0.148E+01 0.918E+00 -.124E-01   0.692E-03 -.236E-03 -.869E-04
   -.132E+02 -.719E+02 0.701E+02   0.168E+02 0.784E+02 -.684E+02   -.362E+01 -.655E+01 -.168E+01   0.106E-02 0.995E-03 -.156E-02
   -.103E+03 0.108E+02 0.627E+02   0.105E+03 -.124E+02 -.630E+02   -.197E+01 0.164E+01 0.290E+00   0.458E-03 0.765E-03 -.112E-02
   -.140E+03 -.168E+02 0.240E+02   0.142E+03 0.164E+02 -.244E+02   -.227E+01 0.415E+00 0.333E+00   0.199E-03 0.314E-03 -.444E-03
   -.251E+02 -.216E+01 0.375E+02   0.226E+02 -.321E+01 -.407E+02   0.255E+01 0.538E+01 0.314E+01   0.108E-02 0.534E-03 0.251E-03
   0.630E+02 -.840E+02 0.129E+02   -.644E+02 0.849E+02 -.122E+02   0.145E+01 -.850E+00 -.727E+00   0.801E-03 0.235E-03 -.734E-04
   0.924E+02 -.593E+02 0.642E+02   -.944E+02 0.594E+02 -.643E+02   0.201E+01 -.611E-01 0.682E-01   0.120E-02 0.205E-03 -.101E-02
   -.346E+02 -.167E+02 -.262E+02   0.356E+02 0.203E+02 0.285E+02   -.929E+00 -.353E+01 -.234E+01   -.117E-03 0.146E-02 0.608E-03
   -.427E+02 0.285E+02 -.470E+02   0.436E+02 -.285E+02 0.479E+02   -.958E+00 -.378E-01 -.923E+00   -.518E-03 -.990E-03 -.580E-05
   0.346E+02 -.471E+02 -.110E+02   -.351E+02 0.482E+02 0.114E+02   0.473E+00 -.110E+01 -.340E+00   -.696E-03 -.100E-02 -.272E-03
   -.290E+02 -.317E+02 -.216E+02   0.306E+02 0.347E+02 0.246E+02   -.154E+01 -.297E+01 -.297E+01   0.731E-03 0.394E-03 0.169E-02
   0.107E+03 -.652E+02 -.187E+01   -.109E+03 0.671E+02 0.580E+00   0.232E+01 -.180E+01 0.129E+01   -.108E-02 -.173E-03 -.349E-03
   0.988E+02 -.188E+02 -.290E+02   -.997E+02 0.188E+02 0.282E+02   0.899E+00 0.113E-01 0.760E+00   -.207E-04 -.111E-02 -.166E-04
   0.296E+02 0.531E+02 -.663E+02   -.292E+02 -.544E+02 0.662E+02   -.391E+00 0.126E+01 0.126E+00   -.783E-03 -.370E-03 -.638E-03
   -.475E+02 0.836E+02 -.784E+02   0.499E+02 -.858E+02 0.801E+02   -.248E+01 0.215E+01 -.169E+01   0.134E-03 -.134E-02 0.382E-04
   0.830E+02 0.262E+02 -.422E+02   -.851E+02 -.292E+02 0.398E+02   0.205E+01 0.300E+01 0.248E+01   -.448E-03 -.184E-02 -.856E-03
   0.654E+02 0.176E+02 -.500E+02   -.666E+02 -.213E+02 0.483E+02   0.127E+01 0.374E+01 0.173E+01   -.106E-02 -.133E-02 -.207E-03
   0.788E+02 -.563E+02 -.587E+02   -.746E+02 0.618E+02 0.596E+02   -.418E+01 -.550E+01 -.841E+00   -.309E-03 -.649E-03 0.440E-03
   0.264E+02 0.597E+02 -.142E+03   -.259E+02 -.610E+02 0.145E+03   -.411E+00 0.135E+01 -.254E+01   0.585E-03 -.149E-03 0.163E-03
   -.405E+02 0.540E+02 -.126E+03   0.415E+02 -.545E+02 0.127E+03   -.107E+01 0.462E+00 -.149E+01   -.147E-02 -.196E-02 0.137E-02
   0.708E+02 0.118E+02 -.283E+01   -.761E+02 -.165E+02 0.259E+01   0.540E+01 0.470E+01 0.225E+00   -.175E-02 0.856E-03 -.581E-04
   0.117E+03 -.873E+02 0.776E+02   -.117E+03 0.899E+02 -.798E+02   0.630E+00 -.260E+01 0.216E+01   -.265E-02 -.816E-04 0.665E-03
   0.135E+03 -.808E+02 0.655E+02   -.136E+03 0.818E+02 -.675E+02   0.110E+01 -.963E+00 0.207E+01   -.916E-04 0.216E-02 -.100E-03
   -.422E+02 -.104E+02 -.548E+02   0.439E+02 0.126E+02 0.612E+02   -.169E+01 -.223E+01 -.640E+01   -.508E-03 0.229E-03 0.152E-02
   -.163E+03 0.191E+01 0.321E+01   0.165E+03 -.255E+01 -.436E+01   -.203E+01 0.636E+00 0.116E+01   0.184E-02 0.500E-04 0.148E-02
   -.189E+03 -.182E+02 -.240E+02   0.191E+03 0.179E+02 0.242E+02   -.220E+01 0.375E+00 -.133E+00   0.920E-03 0.594E-04 0.142E-03
   -.761E+02 -.295E+02 0.205E+02   0.754E+02 0.285E+02 -.270E+02   0.703E+00 0.969E+00 0.651E+01   -.193E-05 0.460E-04 0.845E-03
   0.810E+02 -.506E+02 -.398E+02   -.824E+02 0.511E+02 0.405E+02   0.143E+01 -.497E+00 -.664E+00   -.165E-02 -.505E-04 0.523E-03
   0.130E+03 -.107E+02 -.148E+02   -.132E+03 0.110E+02 0.145E+02   0.214E+01 -.239E+00 0.317E+00   -.156E-02 0.310E-03 0.202E-02
   -.297E+02 -.773E+01 -.346E+02   0.295E+02 0.976E+01 0.385E+02   0.271E+00 -.199E+01 -.389E+01   -.485E-03 0.844E-03 0.170E-02
   0.481E+02 0.298E+02 0.840E+01   -.489E+02 -.301E+02 -.742E+01   0.837E+00 0.292E+00 -.988E+00   0.181E-03 -.812E-03 -.187E-02
   -.511E+02 -.609E+02 0.582E+02   0.518E+02 0.619E+02 -.577E+02   -.614E+00 -.991E+00 -.471E+00   -.621E-03 0.329E-03 0.257E-03
   -.407E+02 -.482E+02 0.123E+02   0.400E+02 0.489E+02 -.825E+01   0.742E+00 -.704E+00 -.410E+01   -.219E-03 0.423E-03 -.572E-03
   -.102E+03 -.786E+02 0.985E+02   0.105E+03 0.805E+02 -.987E+02   -.244E+01 -.188E+01 0.114E+00   -.177E-03 0.123E-02 -.141E-02
   -.194E+02 -.167E+02 0.915E+02   0.202E+02 0.166E+02 -.921E+02   -.793E+00 0.980E-01 0.611E+00   -.108E-02 0.107E-02 0.961E-03
   0.113E+03 0.450E+02 0.792E+02   -.114E+03 -.457E+02 -.796E+02   0.908E+00 0.688E+00 0.319E+00   -.874E-03 0.282E-03 -.107E-02
   0.138E+03 0.837E+02 0.264E+02   -.140E+03 -.860E+02 -.261E+02   0.258E+01 0.228E+01 -.242E+00   -.108E-02 -.181E-03 0.117E-02
   0.744E+02 0.294E+02 0.623E+02   -.732E+02 -.306E+02 -.659E+02   -.119E+01 0.116E+01 0.362E+01   -.143E-02 0.765E-03 0.771E-03
   -.177E+02 -.450E+02 0.116E+02   0.166E+02 0.483E+02 -.161E+02   0.101E+01 -.338E+01 0.451E+01   -.251E-03 0.815E-03 0.258E-03
   0.375E+02 -.161E+02 -.703E+02   -.392E+02 0.178E+02 0.760E+02   0.170E+01 -.172E+01 -.575E+01   0.261E-03 0.193E-03 -.277E-03
   0.161E+03 0.212E+02 0.450E+01   -.163E+03 -.220E+02 -.603E+01   0.245E+01 0.740E+00 0.154E+01   -.212E-02 0.379E-03 0.276E-03
   0.157E+03 0.156E+02 -.280E+02   -.158E+03 -.162E+02 0.278E+02   0.156E+01 0.611E+00 0.242E+00   -.122E-02 0.481E-03 -.398E-03
   -.160E+02 -.380E+02 -.249E+02   0.177E+02 0.362E+02 0.176E+02   -.174E+01 0.177E+01 0.729E+01   -.141E-02 0.354E-03 -.581E-03
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   -.709E+02 -.842E+01 -.316E+02   0.766E+02 0.818E+01 0.303E+02   -.576E+01 0.234E+00 0.135E+01   0.136E-03 0.317E-03 0.112E-03
   0.113E+02 -.745E+01 0.424E+02   -.105E+02 0.776E+01 -.483E+02   -.760E+00 -.320E+00 0.589E+01   -.455E-03 -.470E-05 -.119E-03
   0.483E+02 -.339E+02 0.473E+02   -.521E+02 0.368E+02 -.506E+02   0.384E+01 -.284E+01 0.331E+01   -.579E-04 -.187E-03 -.911E-04
   -.159E+01 0.146E+02 -.595E+02   0.111E+01 -.144E+02 0.652E+02   0.471E+00 -.225E+00 -.569E+01   0.188E-03 -.168E-03 -.225E-03
   -.374E+02 0.289E+02 -.384E+02   0.414E+02 -.316E+02 0.416E+02   -.399E+01 0.268E+01 -.319E+01   -.169E-03 -.713E-04 0.540E-04
   -.403E+02 -.251E+02 -.968E+01   0.450E+02 0.287E+02 0.978E+01   -.472E+01 -.360E+01 -.879E-01   -.230E-04 -.106E-03 -.130E-03
   0.555E+02 0.321E+02 0.183E+02   -.603E+02 -.354E+02 -.184E+02   0.485E+01 0.338E+01 0.930E-01   0.306E-03 0.815E-04 0.450E-04
   0.414E+02 0.310E+02 0.387E+02   -.446E+02 -.354E+02 -.411E+02   0.321E+01 0.445E+01 0.243E+01   0.213E-03 -.227E-04 -.130E-03
   0.478E+02 0.297E+02 0.113E+02   -.537E+02 -.297E+02 -.122E+02   0.589E+01 0.434E-01 0.835E+00   -.143E-03 -.159E-03 -.892E-04
   -.454E+02 -.330E+02 -.475E+02   0.482E+02 0.372E+02 0.503E+02   -.283E+01 -.427E+01 -.278E+01   0.453E-03 0.111E-03 0.404E-03
   -.678E+02 -.693E+01 -.524E+02   0.735E+02 0.626E+01 0.540E+02   -.576E+01 0.680E+00 -.154E+01   0.265E-03 -.322E-03 0.273E-03
   0.658E+01 -.257E+02 -.576E+02   -.830E+01 0.274E+02 0.628E+02   0.172E+01 -.165E+01 -.518E+01   0.168E-03 -.820E-04 0.308E-03
   0.733E+02 0.117E+02 0.534E-01   -.791E+02 -.125E+02 0.108E+01   0.573E+01 0.806E+00 -.113E+01   0.620E-04 -.175E-03 0.176E-03
   -.339E+02 -.270E+02 0.652E+02   0.354E+02 0.295E+02 -.704E+02   -.153E+01 -.249E+01 0.515E+01   0.927E-04 0.152E-03 -.105E-03
   -.413E+02 -.187E+02 0.139E+02   0.471E+02 0.198E+02 -.149E+02   -.575E+01 -.111E+01 0.981E+00   0.113E-03 0.154E-03 0.710E-04
   -.409E+02 0.215E+02 0.633E+02   0.432E+02 -.229E+02 -.686E+02   -.234E+01 0.134E+01 0.525E+01   0.120E-03 0.811E-04 0.200E-03
   0.242E+02 -.179E+02 -.569E+02   -.266E+02 0.193E+02 0.622E+02   0.241E+01 -.137E+01 -.522E+01   -.128E-03 0.179E-03 -.173E-03
   0.228E+02 0.496E+02 0.547E+02   -.228E+02 -.547E+02 -.577E+02   0.535E-01 0.503E+01 0.300E+01   -.464E-04 0.346E-03 0.106E-03
   0.380E+02 0.213E+02 0.613E+02   -.415E+02 -.220E+02 -.660E+02   0.352E+01 0.620E+00 0.463E+01   -.292E-03 0.508E-03 0.105E-03
   -.115E+00 -.461E+02 -.370E+02   0.116E-01 0.511E+02 0.400E+02   0.109E+00 -.506E+01 -.294E+01   -.271E-03 -.268E-04 -.365E-03
   -.276E+02 -.338E+02 -.466E+02   0.310E+02 0.343E+02 0.514E+02   -.334E+01 -.491E+00 -.477E+01   0.255E-03 -.473E-03 -.467E-04
   0.381E+02 -.157E+02 -.445E+02   -.402E+02 0.171E+02 0.498E+02   0.210E+01 -.135E+01 -.534E+01   0.357E-03 -.232E-03 -.274E-03
   0.440E+02 -.293E+02 -.179E+02   -.489E+02 0.324E+02 0.184E+02   0.483E+01 -.309E+01 -.423E+00   0.836E-04 -.206E-03 -.541E-03
   -.145E+02 0.257E+02 0.247E+02   0.167E+02 -.272E+02 -.298E+02   -.222E+01 0.149E+01 0.507E+01   -.673E-04 0.309E-03 0.285E-03
   -.398E+02 0.358E+02 0.207E+02   0.448E+02 -.388E+02 -.212E+02   -.494E+01 0.292E+01 0.470E+00   -.165E-03 0.221E-03 0.331E-03
   0.562E+02 0.239E+01 0.315E+02   -.618E+02 -.422E+01 -.358E+02   0.559E+01 0.183E+01 0.431E+01   0.358E-03 0.200E-04 0.235E-03
   0.942E+01 -.184E+02 0.176E+02   -.123E+02 0.202E+02 -.225E+02   0.289E+01 -.184E+01 0.485E+01   0.190E-03 0.142E-03 0.336E-03
 -----------------------------------------------------------------------------------------------
   0.898E+01 0.445E+01 0.603E+02   -.140E-11 -.129E-11 0.185E-12   -.901E+01 -.454E+01 -.603E+02   -.918E-02 0.187E-01 0.248E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     12.59862      5.96227     11.85078        -0.000777      0.015156     -0.002787
      0.29554      6.65760     12.44716        -0.014688     -0.010521     -0.006297
      0.38497      7.93158     11.86886        -0.000652     -0.006760      0.001684
     12.77555      8.04884     10.83966        -0.015928      0.013195     -0.023633
      1.30971      8.87322     12.30431        -0.011597     -0.005055     -0.018560
      2.12100      8.45445     13.35111         0.013955     -0.005894     -0.001242
      2.04485      7.20447      0.43959         0.009112     -0.001783     -0.002005
      1.13538      6.25427     -0.00553         0.007838     -0.010754      0.006976
      2.89682      7.17014      1.65391         0.021863     -0.022808      0.033103
      3.01716      9.31482      0.72154         0.002510     -0.026301      0.006353
      3.66001      9.05800      3.08694         0.004889     -0.002489     -0.020847
      4.59273     10.08282      3.22733        -0.005642     -0.002168      0.009413
      4.67720     10.79341      4.42529         0.001068     -0.003376     -0.001994
      3.82359     10.45422      5.47289         0.003233      0.008868      0.017438
      2.89546      9.41462      5.33992        -0.001134      0.001726      0.004479
      2.81304      8.71619      4.15035         0.000073     -0.001494     -0.007660
      4.46602     12.25193      6.98809        -0.001996     -0.022062      0.000442
      5.85451     12.35138      7.01557        -0.017761      0.003517      0.008796
      6.43625      0.01083      7.61913        -0.014023      0.001139      0.000994
      5.62419      1.01761      8.14239         0.012558      0.014741      0.009043
      4.23140      0.92620      8.06939         0.014090     -0.003301     -0.001522
      3.65705     13.27454      7.46937         0.009452     -0.009262      0.002635
      7.18000      2.03805      9.83565        -0.009271      0.006047     -0.006315
      7.29845      3.40620     10.40597        -0.003482      0.003838      0.001584
      6.33915      4.22031      9.79569         0.003551      0.000275      0.002429
      5.65403      3.42575      8.75661         0.011919     -0.011062      0.000811
      6.13324      5.54988     10.14666        -0.007891      0.011395     -0.004172
      7.00716      6.03084     11.11225        -0.002234     -0.003184      0.000527
      7.98667      5.22482     11.69770        -0.005970      0.002199      0.003957
      8.15798      3.88086     11.38930         0.002023     -0.002654      0.007295
      8.84020      6.07775     12.54904        -0.007677      0.007689      0.005732
      7.20051      7.42282     11.59355         0.008031     -0.001206      0.009233
      9.26180      8.53464     12.53272         0.000826     -0.004842      0.006170
     10.26690      8.50804      0.03280         0.008013      0.012951     -0.000669
     11.25841      9.47874      0.05959         0.003158     -0.007648      0.001947
     11.22698     10.49757     12.61976         0.013946      0.015480     -0.011160
     10.18940     10.60353     11.69475         0.002591     -0.007932     -0.005294
      9.20763      9.62001     11.64396         0.011638      0.008781     -0.003028
     12.58195     11.97263      0.39299         0.005023      0.003814     -0.005306
      0.45072     12.10352      0.76746         0.013575      0.002589      0.011271
      0.76910     12.49729      2.07255        -0.011384     -0.000044     -0.004051
     13.20772     12.79269      2.96415         0.006308      0.007516      0.003774
     11.87314     12.77017      2.53589         0.011494      0.000959     -0.004809
     11.55521     12.34591      1.26233         0.008107      0.009499      0.018397
     12.55658     12.30308      5.25595         0.033543      0.038749     -0.008541
     12.60990     13.01635      6.53571         0.009724     -0.004785     -0.012368
      0.19222      0.46705      6.50496         0.006123     -0.004930      0.000253
      0.67383      0.52208      5.08144         0.008650     -0.000426     -0.011877
      0.61391      1.15433      7.63944         0.008589     -0.003932     -0.016020
     13.31770      0.94307      8.78796        -0.007013      0.010541      0.005602
     12.15369      0.17982      8.76282         0.003788     -0.005928     -0.012858
     11.78716     12.87059      7.63959        -0.009918      0.001430      0.023343
     11.45917      0.28215     10.05665        -0.003716      0.000024      0.015127
      0.04735      1.46992     10.19998         0.004534     -0.013848      0.006336
     11.92433      1.44457     12.21411         0.011258     -0.000453     -0.011126
     10.57426      1.45495     12.61076        -0.001554      0.005433      0.012927
     10.21021      1.92948      0.41066         0.014053     -0.001796     -0.003085
     11.18414      2.39200      1.29725        -0.002415      0.001707      0.007946
     12.52928      2.36196      0.92366        -0.000472     -0.003824     -0.007900
     12.90120      1.86213     13.13721        -0.010457     -0.000320     -0.001923
      9.78835      3.37770      3.05470         0.016417     -0.006084     -0.005731
      8.84297      4.02287      2.25051        -0.013028      0.006862      0.004024
      7.77463      4.70154      2.84181         0.005448     -0.007851     -0.002643
      7.64337      4.73918      4.22767        -0.005553      0.003777     -0.012856
      8.58571      4.07971      5.02876         0.000580     -0.007001      0.002439
      9.64724      3.39676      4.44985        -0.010748      0.007767     -0.001332
      5.40989      5.36116      5.39021        -0.015624      0.001360      0.001557
      5.13481      6.50156      6.33591        -0.006431     -0.001790     -0.002466
      6.24322      7.35722      6.32488        -0.015817      0.005821      0.015819
      7.18501      6.87019      5.29712         0.031795      0.009372     -0.025984
      6.39183      8.43612      7.19241         0.003027     -0.002810     -0.008837
      5.32295      8.63987      8.05224        -0.010217     -0.002360      0.004536
      4.16902      7.85435      8.01246         0.009528     -0.006579     -0.007742
      4.04233      6.75129      7.16591        -0.008934     -0.000365      0.001595
      3.16752      8.47663      8.92146        -0.043070      0.008252      0.029802
      5.12470      9.73811      9.02617         0.013487      0.019131      0.008679
      3.06030     10.76603      9.99147        -0.005885     -0.001493      0.002166
      1.69655     10.91844      9.71752         0.014208     -0.002689      0.002706
      1.02812     12.08887     10.06615         0.002052      0.003274      0.000642
      1.73300     13.16940     10.60469        -0.012158      0.008495     -0.001806
      3.06262     12.97355     10.99372        -0.007860      0.006808      0.002346
      3.71942     11.77588     10.71355        -0.009867     -0.012392     -0.003966
      1.49239      3.62209     10.04589         0.005531      0.002928     -0.017227
      0.09230      3.04492     10.19814        -0.004300     -0.007321     -0.022867
     12.56764      3.57150      9.20742        -0.011336      0.004493      0.009202
     12.96476      4.28781      8.12931         0.010865     -0.002172      0.006470
      0.90373      4.51162      7.85429         0.003685      0.003830     -0.009252
      1.85902      4.16657      8.74740         0.020439      0.003053     -0.008648
     11.07672      5.85503      7.91197        -0.022714     -0.014185      0.049356
     10.86990      6.98133      6.99536        -0.001203      0.015013      0.000874
     11.51732      6.69583      5.78422         0.005234     -0.007604      0.009186
     12.30654      5.45122      5.97486        -0.005701      0.015094     -0.009753
     11.39380      7.52212      4.66908        -0.011085      0.015414     -0.001585
     10.63378      8.66895      4.88099        -0.004711     -0.001629      0.006201
     10.10902      9.00174      6.13207        -0.008777      0.012610     -0.009782
     10.18589      8.16522      7.23380         0.012217     -0.024197     -0.000955
      9.33183     10.25129      6.00553         0.018375     -0.031485     -0.018257
     10.10193      9.65370      3.90085        -0.005753      0.007030     -0.033283
      8.61517     11.68363      4.11808        -0.003381      0.006933      0.004405
      7.82129     11.57238      2.97148         0.003789     -0.012412      0.004890
      7.02844     12.64445      2.55876        -0.006681      0.009209     -0.001657
      7.03073      0.36209      3.33816         0.006724     -0.012926     -0.006216
      7.87015      0.48711      4.45140        -0.012737      0.006995     -0.008055
      8.66248     12.89649      4.81886         0.000430     -0.019059      0.001670
      5.58238      1.72399      1.93999         0.006097     -0.008936     -0.005816
      4.39323      2.45186      2.04453         0.013127     -0.005333      0.011125
      3.75314      2.86597      0.87905         0.002053     -0.001457     -0.001552
      4.27999      2.51618     13.09373         0.001639     -0.004850      0.008100
      5.46461      1.78423     13.01299        -0.002032     -0.003899     -0.010463
      6.13481      1.41173      0.69561         0.008837     -0.008478      0.005463
     12.05982      6.85540     10.93470        -0.008949     -0.022865      0.011608
      3.39963      8.48606      1.81181         0.004916     -0.002474      0.010972
      6.18667      2.12641      8.82648        -0.007557      0.010364     -0.008945
      8.40288      7.41461     12.34494        -0.010008      0.018199      0.001294
     13.38889     13.00236      4.36209        -0.019058     -0.024508     -0.011067
     12.28262      1.02825     10.89930         0.016384      0.016967     -0.002991
      6.71882      5.61686      4.88090        -0.008494     -0.010677     -0.008537
      3.76755      9.64376      9.46008        -0.018734     -0.004174      0.005309
     12.04821      5.02037      7.32193        -0.010007      0.006527     -0.000022
      9.30878     10.56471      4.64209         0.000279     -0.005503      0.005420
      3.78497     11.07699      6.69508         0.008207      0.001422     -0.002357
     12.17243      4.84179     12.09848        -0.021644     -0.032976      0.005511
     12.53291      8.95482     10.05466         0.006026      0.003689     -0.004838
      3.09686      6.23954      2.42017        -0.013587      0.000427     -0.016317
      3.32473     10.48770      0.58392         0.011485      0.043991     -0.005186
     12.25715     11.44095     12.60954        -0.001663     -0.001655     -0.016845
      7.76106      1.02285     10.17740         0.010137     -0.023817      0.013757
      4.79895      3.80255      7.96681        -0.008380      0.007950     -0.013702
      9.75861      5.71522     13.26617         0.018965      0.005979      0.022281
      6.48800      8.39219     11.38061        -0.004229      0.026370     -0.006764
     10.93728      2.76438      2.60989        -0.001738      0.001447     -0.002906
     11.94818     11.26975      5.01437        -0.010787     -0.026181     -0.017716
      1.50149      1.25948      4.57797         0.008623      0.005663      0.010272
     10.35156     13.28591     10.27492         0.000282     -0.008852     -0.012129
      2.25653      3.69251     11.01469         0.017037     -0.003243      0.012085
      1.23433      0.98959     10.83830        -0.019874      0.011742     -0.008208
      4.71032      4.41176      5.10393         0.008951     -0.005078     -0.007872
      8.17974      7.42981      4.85545        -0.028313     -0.016586      0.006568
      2.02818      8.07571      9.13333         0.033102      0.004204     -0.006560
      5.93760     10.57890      9.36476        -0.024793     -0.009989     -0.001055
      6.20231      1.43387      3.14336         0.007058      0.000579      0.005746
     10.52072      5.64657      8.99014         0.016590      0.015893     -0.056206
     13.05895      4.88921      5.19876        -0.003483     -0.004634      0.007062
      8.77621     10.86934      6.90995        -0.009711      0.013975      0.011090
     10.24599      9.67447      2.69288         0.003268     -0.012057      0.048481
      1.35231      9.88045     11.89658         0.005904      0.009116     -0.003208
      1.03983      5.26862      0.44999        -0.007287     -0.009913     -0.000616
      5.22687     10.35410      2.38624         0.002390      0.001659      0.000906
      5.38499     11.61473      4.51970        -0.002080      0.000890      0.012952
      2.21898      9.19694      6.16659        -0.005185     -0.001340      0.005900
      2.07276      7.92517      4.03479        -0.002407     -0.001147     -0.010121
      6.49743     11.54503      6.67039        -0.007444     -0.006749      0.001032
      7.51960      0.06941      7.70727         0.003926      0.000968      0.003610
      3.60859      1.70922      8.49524         0.006780      0.004387      0.002629
      2.58002     13.13035      7.46222        -0.007969     -0.002391      0.001348
      5.37176      6.16846      9.67401         0.008727      0.001807      0.001220
      8.93607      3.27167     11.84961        -0.003612      0.007437      0.006404
     10.28866      7.69839      0.75338         0.001558     -0.003779      0.013016
     12.03390      9.43290      0.82234         0.010398      0.009475     -0.001256
     10.14613     11.45274     11.01653         0.005525      0.014739     -0.020960
      8.40412      9.70945     10.91446        -0.007658     -0.004157     -0.011234
      1.24808     11.84545      0.07095         0.002400     -0.001664     -0.006401
      1.81097     12.53027      2.39263        -0.000472     -0.001705      0.000714
     11.07580     13.06049      3.22020         0.012991     -0.004488     -0.011420
     10.51598     12.27561      0.94569        -0.005789      0.001285     -0.012337
      1.47718      1.81804      7.60772        -0.009158     -0.012730      0.007497
     10.92495     12.20246      7.67279        -0.004020     -0.003742     -0.012078
      9.80739      1.08379     11.93323         0.007159     -0.000034     -0.001157
      9.16260      1.88954      0.70720         0.002240     -0.001502      0.002548
     13.28768      2.67936      1.64103        -0.002521     -0.000656      0.005030
      0.48795      1.82437     12.88037         0.001466     -0.000132     -0.002172
      8.97428      4.06330      1.17288         0.011792     -0.001107     -0.008553
      7.05806      5.23841      2.21871        -0.003794      0.000226     -0.005739
      8.49481      4.12648      6.11629        -0.010042      0.003490      0.002144
     10.39585      2.89147      5.06102         0.013737     -0.005195      0.009455
      7.26586      9.08778      7.19998        -0.019010     -0.006593      0.003337
      3.14724      6.13304      7.14988         0.007993      0.001440     -0.005959
      1.12281     10.11557      9.26072         0.004128      0.015195      0.010060
     13.42956     12.11097      9.90531        -0.004262      0.011006     -0.002508
      3.59277      0.30485     11.54150        -0.008969      0.010459     -0.001330
      4.75937     11.65488     11.00468        -0.008259      0.008191      0.005679
     13.23032      3.34357     11.20716        -0.006324      0.021734      0.011636
     11.51103      3.40425      9.41209        -0.003413      0.000884     -0.002015
      1.17788      4.99052      6.91405         0.000657     -0.000640     -0.006286
      2.91226      4.38230      8.56871        -0.018504     -0.007010     -0.001255
     11.82957      7.27446      3.70060         0.000738     -0.010007      0.001136
      9.73499      8.40932      8.19575        -0.008425      0.009293      0.006183
      7.79960     10.63391      2.41688        -0.003616      0.014252      0.013614
      6.37343     12.53047      1.69555         0.016269     -0.004691      0.010327
      7.85619      1.42402      5.00492         0.005089     -0.005969     -0.003483
      9.29365     12.99059      5.70051        -0.007885      0.005241      0.001312
      4.00341      2.69801      3.03321         0.003364      0.001928      0.005217
      2.83305      3.44784      0.95528         0.008838      0.002423      0.010212
      5.88419      1.50955     12.04435        -0.004986      0.001390      0.018969
      7.07191      0.86159      0.61821        -0.005581     -0.000619     -0.000281
     11.27484      6.60439     10.32495         0.003456     -0.000471      0.001965
      3.76205      2.84386     12.19420        -0.002589     -0.003189      0.003598
 -----------------------------------------------------------------------------------
    total drift:                               -0.039054     -0.074062      0.044982


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.5052870143 eV

  energy  without entropy=    -1428.5550713223  energy(sigma->0) =    -1428.52188178
 
 d Force = 0.6775487E-04[ 0.184E-04, 0.117E-03]  d Energy = 0.6940660E-04-0.165E-05
 d Force = 0.4787122E+00[ 0.479E+00, 0.479E+00]  d Ewald  = 0.4787125E+00-0.345E-06


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




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




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




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



 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4763859E-03  (-0.1112351E-01)
 number of electron     692.0000051 magnetization 
 augmentation part       29.5152680 magnetization 

  free energy =  -0.142850576589E+04  energy without entropy=  -0.142855558977E+04


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




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



 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.2193985E-03  (-0.2756783E-03)
 number of electron     692.0000051 magnetization 
 augmentation part       29.5158843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9407
  0.9407

  free energy =  -0.142850598528E+04  energy without entropy=  -0.142855578360E+04


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




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



 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.1099245E-04  (-0.8390368E-05)
 number of electron     692.0000051 magnetization 
 augmentation part       29.5154595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3913
  0.9819  1.8006

  free energy =  -0.142850597429E+04  energy without entropy=  -0.142855582557E+04


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




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



 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.6249611E-06  (-0.3077600E-05)
 number of electron     692.0000051 magnetization 
 augmentation part       29.5154595 magnetization 

  free energy =  -0.142850597492E+04  energy without entropy=  -0.142855580319E+04


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7089  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -57.1287       2 -55.2139       3 -55.2337       4 -57.1504       5 -55.0767
       6 -55.2799       7 -55.2944       8 -55.1798       9 -57.2131      10 -57.2393
      11 -55.3207      12 -54.4045      13 -54.2884      14 -55.8346      15 -54.3409
      16 -54.4591      17 -55.6513      18 -54.2357      19 -54.3347      20 -55.3766
      21 -54.3914      22 -54.2275      23 -57.4049      24 -55.5154      25 -55.5108
      26 -57.4457      27 -55.4152      28 -55.5216      29 -55.4879      30 -55.3374
      31 -57.3860      32 -57.4317      33 -55.3061      34 -54.1055      35 -54.0632
      36 -55.4206      37 -53.8708      38 -54.1332      39 -55.5652      40 -54.1302
      41 -54.2962      42 -55.2428      43 -54.2595      44 -54.1188      45 -57.2916
      46 -55.3176      47 -55.3986      48 -57.2825      49 -55.2674      50 -55.4693
      51 -55.2389      52 -55.1844      53 -56.9288      54 -57.4806      55 -55.3614
      56 -54.1958      57 -54.2836      58 -55.6895      59 -54.1680      60 -54.2625
      61 -55.9677      62 -54.3741      63 -54.5458      64 -55.3874      65 -54.6558
      66 -54.4981      67 -57.2009      68 -55.3742      69 -55.3772      70 -57.2668
      71 -55.2194      72 -55.3215      73 -55.3663      74 -55.2975      75 -57.3050
      76 -57.1585      77 -55.2879      78 -54.1541      79 -54.2098      80 -55.7352
      81 -54.1188      82 -54.1682      83 -56.4391      84 -55.0223      85 -55.0220
      86 -56.0360      87 -55.1687      88 -54.6087      89 -57.8584      90 -55.5886
      91 -55.5954      92 -57.7086      93 -55.4020      94 -55.4299      95 -55.4112
      96 -55.3898      97 -57.3375      98 -57.2814      99 -55.4389     100 -54.5340
     101 -54.4186     102 -55.8511     103 -54.3034     104 -54.5110     105 -55.4498
     106 -53.7768     107 -53.8380     108 -53.6416     109 -53.9683     110 -54.0337
     111 -70.2530     112 -70.5921     113 -70.8901     114 -70.8568     115 -70.6726
     116 -70.5546     117 -70.5807     118 -70.6760     119 -71.1757     120 -70.7816
     121 -77.2322     122 -75.8251     123 -75.7960     124 -75.9180     125 -75.9786
     126 -76.8518     127 -76.0803     128 -76.1706     129 -76.1308     130 -76.1384
     131 -77.2954     132 -76.0731     133 -75.9198     134 -75.5136     135 -75.7418
     136 -77.1727     137 -75.8333     138 -76.0072     139 -75.9960     140 -75.8691
     141 -77.1102     142 -76.6783     143 -76.4300     144 -76.0507     145 -75.9710
     146 -37.9415     147 -38.0897     148 -37.5948     149 -37.6077     150 -37.7308
     151 -37.7410     152 -37.4647     153 -37.4897     154 -37.7348     155 -37.6343
     156 -38.3948     157 -38.2031     158 -37.2671     159 -37.4000     160 -36.9457
     161 -37.2701     162 -37.3267     163 -37.4079     164 -37.5650     165 -37.4329
     166 -38.2733     167 -38.1091     168 -37.2369     169 -37.7090     170 -37.3999
     171 -37.4242     172 -37.6106     173 -37.7097     174 -38.0228     175 -37.8574
     176 -38.1609     177 -38.2507     178 -37.2505     179 -37.6624     180 -37.3552
     181 -37.1851     182 -37.8613     183 -38.0993     184 -38.1723     185 -37.7259
     186 -38.3119     187 -38.3480     188 -37.6857     189 -37.7256     190 -37.5859
     191 -37.8019     192 -36.8682     193 -37.0268     194 -37.3203     195 -37.5596
     196 -39.8325     197 -36.8033
 
 
 
 E-fermi :  -0.3769     XC(G=0):  -7.3699     alpha+bet : -6.2189


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9675      2.00000
      2     -22.6499      2.00000
      3     -22.6458      2.00000
      4     -22.6254      2.00000
      5     -22.6097      2.00000
      6     -22.5619      2.00000
      7     -22.5275      2.00000
      8     -22.5146      2.00000
      9     -22.4461      2.00000
     10     -22.4242      2.00000
     11     -22.3853      2.00000
     12     -22.3768      2.00000
     13     -22.3333      2.00000
     14     -22.2837      2.00000
     15     -22.2069      2.00000
     16     -22.0824      2.00000
     17     -22.0701      2.00000
     18     -21.9610      2.00000
     19     -21.9088      2.00000
     20     -21.8693      2.00000
     21     -21.8624      2.00000
     22     -21.8421      2.00000
     23     -21.7792      2.00000
     24     -21.7219      2.00000
     25     -21.4771      2.00000
     26     -20.2507      2.00000
     27     -19.9436      2.00000
     28     -19.8809      2.00000
     29     -19.8483      2.00000
     30     -19.7599      2.00000
     31     -19.7224      2.00000
     32     -19.7142      2.00000
     33     -19.6890      2.00000
     34     -19.6404      2.00000
     35     -19.3661      2.00000
     36     -18.1379      2.00000
     37     -18.0942      2.00000
     38     -17.9629      2.00000
     39     -17.9221      2.00000
     40     -17.7358      2.00000
     41     -17.2596      2.00000
     42     -17.1179      2.00000
     43     -17.0991      2.00000
     44     -16.9552      2.00000
     45     -16.8864      2.00000
     46     -16.8298      2.00000
     47     -16.7463      2.00000
     48     -16.6730      2.00000
     49     -16.5767      2.00000
     50     -16.3803      2.00000
     51     -16.0006      2.00000
     52     -15.9380      2.00000
     53     -15.8445      2.00000
     54     -15.7362      2.00000
     55     -15.6017      2.00000
     56     -15.3470      2.00000
     57     -15.2470      2.00000
     58     -15.2459      2.00000
     59     -15.0623      2.00000
     60     -14.9934      2.00000
     61     -14.9750      2.00000
     62     -14.7615      2.00000
     63     -14.7289      2.00000
     64     -14.7025      2.00000
     65     -14.4048      2.00000
     66     -14.3117      2.00000
     67     -14.2790      2.00000
     68     -14.2021      2.00000
     69     -14.1765      2.00000
     70     -14.1571      2.00000
     71     -14.0676      2.00000
     72     -14.0194      2.00000
     73     -13.9751      2.00000
     74     -13.9518      2.00000
     75     -13.9088      2.00000
     76     -13.8513      2.00000
     77     -13.6890      2.00000
     78     -13.6217      2.00000
     79     -13.4688      2.00000
     80     -13.3632      2.00000
     81     -13.0235      2.00000
     82     -12.8993      2.00000
     83     -12.8580      2.00000
     84     -12.7804      2.00000
     85     -12.6409      2.00000
     86     -12.5522      2.00000
     87     -12.5407      2.00000
     88     -12.4867      2.00000
     89     -12.4251      2.00000
     90     -12.2650      2.00000
     91     -12.1488      2.00000
     92     -11.9774      2.00000
     93     -11.9598      2.00000
     94     -11.7247      2.00000
     95     -11.6927      2.00000
     96     -11.5998      2.00000
     97     -11.4389      2.00000
     98     -11.4259      2.00000
     99     -11.3002      2.00000
    100     -11.1976      2.00000
    101     -11.1551      2.00000
    102     -11.0499      2.00000
    103     -11.0226      2.00000
    104     -10.9758      2.00000
    105     -10.9532      2.00000
    106     -10.8805      2.00000
    107     -10.8169      2.00000
    108     -10.6700      2.00000
    109     -10.6332      2.00000
    110     -10.5467      2.00000
    111     -10.5233      2.00000
    112     -10.5121      2.00000
    113     -10.3986      2.00000
    114     -10.3590      2.00000
    115     -10.3125      2.00000
    116     -10.2490      2.00000
    117     -10.2449      2.00000
    118     -10.1839      2.00000
    119     -10.1637      2.00000
    120     -10.0852      2.00000
    121     -10.0325      2.00000
    122      -9.9871      2.00000
    123      -9.8993      2.00000
    124      -9.7791      2.00000
    125      -9.6916      2.00000
    126      -9.5474      2.00000
    127      -9.4478      2.00000
    128      -9.3951      2.00000
    129      -9.3026      2.00000
    130      -9.1964      2.00000
    131      -9.1534      2.00000
    132      -9.0957      2.00000
    133      -9.0701      2.00000
    134      -9.0214      2.00000
    135      -8.9318      2.00000
    136      -8.8387      2.00000
    137      -8.7982      2.00000
    138      -8.7808      2.00000
    139      -8.7686      2.00000
    140      -8.6859      2.00000
    141      -8.6752      2.00000
    142      -8.4466      2.00000
    143      -8.3801      2.00000
    144      -8.3255      2.00000
    145      -8.2619      2.00000
    146      -8.1195      2.00000
    147      -8.0840      2.00000
    148      -8.0651      2.00000
    149      -7.9922      2.00000
    150      -7.8873      2.00000
    151      -7.8426      2.00000
    152      -7.8265      2.00000
    153      -7.7796      2.00000
    154      -7.7712      2.00000
    155      -7.6925      2.00000
    156      -7.6509      2.00000
    157      -7.6091      2.00000
    158      -7.5535      2.00000
    159      -7.5075      2.00000
    160      -7.4038      2.00000
    161      -7.3688      2.00000
    162      -7.3253      2.00000
    163      -7.2764      2.00000
    164      -7.1946      2.00000
    165      -7.1734      2.00000
    166      -7.1361      2.00000
    167      -7.1220      2.00000
    168      -7.1020      2.00000
    169      -7.0959      2.00000
    170      -7.0784      2.00000
    171      -7.0345      2.00000
    172      -7.0125      2.00000
    173      -6.9967      2.00000
    174      -6.9878      2.00000
    175      -6.9441      2.00000
    176      -6.9134      2.00000
    177      -6.8930      2.00000
    178      -6.8681      2.00000
    179      -6.8356      2.00000
    180      -6.8026      2.00000
    181      -6.7917      2.00000
    182      -6.7741      2.00000
    183      -6.7273      2.00000
    184      -6.7181      2.00000
    185      -6.6662      2.00000
    186      -6.6619      2.00000
    187      -6.6381      2.00000
    188      -6.6147      2.00000
    189      -6.5666      2.00000
    190      -6.5505      2.00000
    191      -6.4979      2.00000
    192      -6.4552      2.00000
    193      -6.4380      2.00000
    194      -6.4156      2.00000
    195      -6.3766      2.00000
    196      -6.3571      2.00000
    197      -6.3540      2.00000
    198      -6.3330      2.00000
    199      -6.3129      2.00000
    200      -6.2712      2.00000
    201      -6.2464      2.00000
    202      -6.2063      2.00000
    203      -6.1742      2.00000
    204      -6.1592      2.00000
    205      -6.1260      2.00000
    206      -6.1028      2.00000
    207      -6.0838      2.00000
    208      -6.0749      2.00000
    209      -6.0280      2.00000
    210      -6.0098      2.00000
    211      -5.9842      2.00000
    212      -5.9726      2.00000
    213      -5.9289      2.00000
    214      -5.9218      2.00000
    215      -5.8963      2.00000
    216      -5.8834      2.00000
    217      -5.8681      2.00000
    218      -5.8449      2.00000
    219      -5.8324      2.00000
    220      -5.8041      2.00000
    221      -5.7754      2.00000
    222      -5.7462      2.00000
    223      -5.7350      2.00000
    224      -5.6902      2.00000
    225      -5.6690      2.00000
    226      -5.6594      2.00000
    227      -5.6148      2.00000
    228      -5.5951      2.00000
    229      -5.5529      2.00000
    230      -5.5297      2.00000
    231      -5.5107      2.00000
    232      -5.4973      2.00000
    233      -5.4919      2.00000
    234      -5.4403      2.00000
    235      -5.4285      2.00000
    236      -5.3749      2.00000
    237      -5.3536      2.00000
    238      -5.3325      2.00000
    239      -5.3061      2.00000
    240      -5.2841      2.00000
    241      -5.2604      2.00000
    242      -5.2330      2.00000
    243      -5.2158      2.00000
    244      -5.1842      2.00000
    245      -5.1646      2.00000
    246      -5.1556      2.00000
    247      -5.0951      2.00000
    248      -5.0770      2.00000
    249      -5.0697      2.00000
    250      -5.0496      2.00000
    251      -5.0333      2.00000
    252      -4.9860      2.00000
    253      -4.9534      2.00000
    254      -4.9430      2.00000
    255      -4.9148      2.00000
    256      -4.8941      2.00000
    257      -4.8284      2.00000
    258      -4.8161      2.00000
    259      -4.7966      2.00000
    260      -4.7614      2.00000
    261      -4.7444      2.00000
    262      -4.7134      2.00000
    263      -4.6717      2.00000
    264      -4.6199      2.00000
    265      -4.6043      2.00000
    266      -4.5387      2.00000
    267      -4.4683      2.00000
    268      -4.3785      2.00000
    269      -4.3186      2.00000
    270      -4.2950      2.00000
    271      -4.2725      2.00000
    272      -4.1271      2.00000
    273      -4.1211      2.00000
    274      -4.0900      2.00000
    275      -4.0599      2.00000
    276      -3.9701      2.00000
    277      -3.9689      2.00000
    278      -3.8480      2.00000
    279      -3.7912      2.00000
    280      -3.6878      2.00000
    281      -3.5903      2.00000
    282      -3.5496      2.00000
    283      -3.4303      2.00000
    284      -3.4241      2.00000
    285      -3.4021      2.00000
    286      -3.3837      2.00000
    287      -3.2452      2.00000
    288      -3.1151      2.00000
    289      -3.0386      2.00000
    290      -2.9651      2.00000
    291      -2.9111      2.00000
    292      -2.8856      2.00000
    293      -2.8550      2.00000
    294      -2.8482      2.00000
    295      -2.8267      2.00000
    296      -2.7924      2.00000
    297      -2.7618      2.00000
    298      -2.7328      2.00000
    299      -2.7193      2.00000
    300      -2.6582      2.00000
    301      -2.6156      2.00000
    302      -2.6055      2.00000
    303      -2.5782      2.00000
    304      -2.5380      2.00000
    305      -2.4920      2.00000
    306      -2.4718      2.00000
    307      -2.4513      2.00000
    308      -2.3682      2.00000
    309      -2.3532      2.00000
    310      -2.3492      2.00000
    311      -2.3316      2.00000
    312      -2.2973      2.00000
    313      -2.2793      2.00000
    314      -2.2658      2.00000
    315      -2.2123      2.00000
    316      -2.1961      2.00000
    317      -2.1631      2.00000
    318      -2.0567      2.00000
    319      -1.9690      2.00000
    320      -1.9171      2.00000
    321      -1.8812      2.00000
    322      -1.8385      2.00000
    323      -1.8279      2.00000
    324      -1.7939      2.00000
    325      -1.7852      2.00000
    326      -1.7689      2.00000
    327      -1.7510      2.00000
    328      -1.7222      2.00000
    329      -1.6701      2.00000
    330      -1.6244      2.00000
    331      -1.6177      2.00000
    332      -1.5459      2.00000
    333      -1.5312      2.00000
    334      -1.4839      2.00000
    335      -1.4746      2.00000
    336      -1.4503      2.00000
    337      -1.4316      2.00000
    338      -1.3885      2.00000
    339      -1.3602      2.00000
    340      -1.2969      2.00000
    341      -1.1853      2.00000
    342      -0.8634      2.00311
    343      -0.6940      2.04747
    344      -0.6247      2.07085
    345      -0.5353      1.97608
    346      -0.5121      1.90248
    347       0.5125     -0.00000
    348       0.6057     -0.00000
    349       0.8053     -0.00000
    350       0.8653     -0.00000
    351       1.0434     -0.00000
    352       1.1706     -0.00000
    353       1.6247     -0.00000
    354       1.6473     -0.00000
    355       1.7985     -0.00000
    356       1.8212     -0.00000
    357       1.8702     -0.00000
    358       1.9326     -0.00000
    359       1.9531     -0.00000
    360       2.1363     -0.00000
    361       2.1985     -0.00000
    362       2.7048     -0.00000
    363       2.9402     -0.00000
    364       3.0413     -0.00000
    365       3.0554     -0.00000
    366       3.1014     -0.00000
    367       3.1928     -0.00000
    368       3.2228     -0.00000
    369       3.2479     -0.00000
    370       3.3308     -0.00000
    371       3.3405     -0.00000
    372       3.3848     -0.00000
    373       3.4084     -0.00000
    374       3.5070     -0.00000
    375       3.5739     -0.00000
    376       3.5797     -0.00000
    377       3.6165     -0.00000
    378       3.6377     -0.00000
    379       3.7174     -0.00000
    380       3.8039     -0.00000
    381       3.8417     -0.00000
    382       4.0138     -0.00000
    383       4.0954     -0.00000
    384       4.2011     -0.00000
    385       4.4253     -0.00000
    386       4.5854     -0.00000
    387       4.6273     -0.00000
    388       4.6600     -0.00000
    389       4.6811     -0.00000
    390       4.6963     -0.00000
    391       4.7529     -0.00000
    392       4.7884     -0.00000
    393       4.8286     -0.00000
    394       4.8510     -0.00000
    395       4.8999     -0.00000
    396       4.9642      0.00000
    397       4.9845      0.00000
    398       5.0139      0.00000
    399       5.0365      0.00000
    400       5.0599      0.00000
    401       5.0762      0.00000
    402       5.1204      0.00000
    403       5.1288      0.00000
    404       5.1621      0.00000
    405       5.2500      0.00000
    406       5.2761      0.00000
    407       5.4042      0.00000
    408       5.4466      0.00000
    409       5.5003      0.00000
    410       5.5651      0.00000
    411       5.6354      0.00000
    412       5.7019      0.00000
    413       5.7376      0.00000
    414       5.8334      0.00000
    415       5.9103      0.00000
    416       5.9786      0.00000
    417       6.0196      0.00000
    418       6.1152      0.00000
    419       6.1776      0.00000
    420       6.2079      0.00000
    421       6.2474      0.00000
    422       6.3104      0.00000
    423       6.3598      0.00000
    424       6.3930      0.00000
    425       6.3988      0.00000
    426       6.4637      0.00000
    427       6.5447      0.00000
    428       6.6000      0.00000
    429       6.6264      0.00000
    430       6.7051      0.00000
    431       6.7364      0.00000
    432       6.7528      0.00000
    433       6.7672      0.00000
    434       6.8159      0.00000
    435       6.8269      0.00000
    436       6.8843      0.00000
    437       6.9155      0.00000
    438       6.9477      0.00000
    439       6.9672      0.00000
    440       7.0312      0.00000
    441       7.0384      0.00000
    442       7.0649      0.00000
    443       7.1118      0.00000
    444       7.1664      0.00000
    445       7.1764      0.00000
    446       7.2098      0.00000
    447       7.2310      0.00000
    448       7.2592      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
 10.143  13.487  -0.001  -0.002  -0.003   0.004   0.007   0.011
 13.487  17.932  -0.001  -0.003  -0.005   0.006   0.009   0.015
 -0.001  -0.001  -4.304   0.005  -0.003   8.421  -0.008   0.004
 -0.002  -0.003   0.005  -4.290   0.002  -0.008   8.399  -0.004
 -0.003  -0.005  -0.003   0.002  -4.288   0.004  -0.004   8.395
  0.004   0.006   8.421  -0.008   0.004 -18.610   0.013  -0.004
  0.007   0.009  -0.008   8.399  -0.004   0.013 -18.578   0.011
  0.011   0.015   0.004  -0.004   8.395  -0.004   0.011 -18.569
 total augmentation occupancy for first ion, spin component:           1
  9.130  -4.360  -0.448  -0.027  -0.314  -0.105  -0.003  -0.070
 -4.360   2.233   0.284   0.050   0.241   0.067   0.002   0.046
 -0.448   0.284   1.884  -0.201   0.248   0.204  -0.039   0.035
 -0.027   0.050  -0.201   1.399   0.207  -0.040   0.119   0.027
 -0.314   0.241   0.248   0.207   1.531   0.035   0.027   0.131
 -0.105   0.067   0.204  -0.040   0.035   0.026  -0.007   0.006
 -0.003   0.002  -0.039   0.119   0.027  -0.007   0.011   0.003
 -0.070   0.046   0.035   0.027   0.131   0.006   0.003   0.013


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   900.29908   900.29908   900.29908
  Ewald   -3801.76313    78.14087 -2993.05583  -179.61190  2243.78656  1107.41977
  Hartree  6004.50638  9649.56420  6508.67528  -310.29808  1150.62425   202.69378
  E(xc)   -2772.83645 -2774.73177 -2772.51869     1.02475     5.70220     4.85420
  Local  -10837.42193-18454.16524-12208.55004   517.60081 -3324.86176 -1231.36221
  n-local -1260.21933 -1259.13408 -1258.36821    -8.22996    -0.24968    -5.07694
  augment   137.04400   139.30226   140.78529    -0.38157     2.31660     0.26378
  Kinetic 11611.25670 11705.97132 11666.06973   -17.68600   -76.62628   -74.82643
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -19.1346731    -14.7533462    -16.6633844      2.4180487      0.6918727      3.9659567
  in kB      -12.5418054     -9.6700684    -10.9220013      1.5849080      0.4534874      2.5994830
  external PRESSURE =     -11.0446250 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2444.40
      direct lattice vectors                 reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210 -0.033676850     0.000000000  0.074235440  0.000185589
     0.000000000 -0.033676850 13.470739210     0.000000000  0.000185589  0.074235440

  length of vectors
    13.470739210 13.470781306 13.470781306     0.074234976  0.074235672  0.074235672


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.481E+02 -.130E+02 -.764E+02   0.516E+02 0.142E+02 0.787E+02   -.356E+01 -.114E+01 -.225E+01   -.101E-02 -.539E-02 0.178E-02
   -.556E+02 0.699E+02 -.959E+02   0.561E+02 -.706E+02 0.965E+02   -.530E+00 0.652E+00 -.585E+00   0.164E-02 -.169E-02 0.837E-03
   -.523E+02 -.256E+02 -.186E+02   0.530E+02 0.266E+02 0.184E+02   -.623E+00 -.106E+01 0.209E+00   0.203E-02 -.402E-03 -.312E-03
   -.296E+02 -.345E+01 -.331E+01   0.332E+02 0.428E+01 0.595E+01   -.357E+01 -.840E+00 -.264E+01   0.832E-03 0.948E-03 -.196E-02
   -.550E+02 -.768E+02 -.440E+01   0.552E+02 0.802E+02 0.273E+01   -.176E+00 -.339E+01 0.166E+01   0.229E-02 -.125E-03 -.563E-03
   -.595E+02 -.846E+01 0.234E+01   0.590E+02 0.895E+01 -.348E+01   0.536E+00 -.491E+00 0.114E+01   0.190E-02 -.112E-02 -.594E-03
   -.396E+02 0.109E+03 -.433E+02   0.391E+02 -.110E+03 0.430E+02   0.455E+00 0.107E+01 0.281E+00   0.233E-02 -.188E-02 0.934E-03
   -.352E+02 0.149E+03 -.125E+03   0.349E+02 -.152E+03 0.126E+03   0.263E+00 0.294E+01 -.119E+01   0.176E-02 -.191E-02 0.863E-03
   -.961E+01 0.701E+02 0.267E+02   0.709E+01 -.709E+02 -.301E+02   0.253E+01 0.799E+00 0.346E+01   0.184E-02 -.215E-02 0.916E-03
   -.443E+02 0.221E+02 0.226E+02   0.415E+02 -.240E+02 -.254E+02   0.289E+01 0.193E+01 0.287E+01   0.252E-02 0.164E-02 -.218E-03
   -.333E+02 0.232E+02 0.735E+01   0.346E+02 -.207E+02 -.178E+01   -.132E+01 -.250E+01 -.558E+01   0.130E-02 -.558E-03 0.120E-03
   -.972E+02 -.440E+02 0.116E+03   0.988E+02 0.447E+02 -.117E+03   -.153E+01 -.705E+00 0.128E+01   0.940E-03 0.513E-03 -.126E-03
   -.608E+02 -.906E+02 0.921E+02   0.628E+02 0.920E+02 -.927E+02   -.196E+01 -.149E+01 0.597E+00   0.103E-02 0.898E-03 -.135E-03
   0.361E+02 -.268E+01 0.101E+03   -.362E+02 -.526E+00 -.108E+03   0.108E+00 0.321E+01 0.675E+01   0.120E-02 0.727E-03 0.717E-03
   0.147E+03 0.618E+02 -.574E+01   -.149E+03 -.624E+02 0.680E+01   0.135E+01 0.624E+00 -.105E+01   0.154E-02 0.112E-03 0.470E-04
   0.129E+03 0.100E+03 0.423E+01   -.130E+03 -.101E+03 -.423E+01   0.148E+01 0.916E+00 -.167E-01   0.149E-02 -.737E-03 -.485E-04
   -.132E+02 -.719E+02 0.700E+02   0.168E+02 0.785E+02 -.683E+02   -.362E+01 -.655E+01 -.168E+01   0.792E-04 -.159E-02 -.160E-02
   -.103E+03 0.108E+02 0.627E+02   0.105E+03 -.124E+02 -.630E+02   -.197E+01 0.164E+01 0.289E+00   -.503E-03 -.314E-03 -.178E-02
   -.140E+03 -.168E+02 0.241E+02   0.142E+03 0.164E+02 -.244E+02   -.227E+01 0.415E+00 0.337E+00   -.197E-03 0.382E-03 -.116E-02
   -.251E+02 -.213E+01 0.375E+02   0.226E+02 -.325E+01 -.407E+02   0.255E+01 0.538E+01 0.314E+01   0.109E-03 0.411E-03 -.873E-03
   0.630E+02 -.840E+02 0.130E+02   -.644E+02 0.849E+02 -.122E+02   0.145E+01 -.850E+00 -.723E+00   0.827E-03 0.582E-03 -.666E-03
   0.924E+02 -.593E+02 0.642E+02   -.944E+02 0.594E+02 -.643E+02   0.201E+01 -.599E-01 0.675E-01   0.101E-02 -.623E-03 -.135E-02
   -.347E+02 -.168E+02 -.262E+02   0.356E+02 0.203E+02 0.285E+02   -.929E+00 -.353E+01 -.234E+01   0.572E-03 -.154E-02 0.155E-02
   -.427E+02 0.286E+02 -.470E+02   0.436E+02 -.286E+02 0.479E+02   -.959E+00 -.413E-01 -.924E+00   -.306E-03 0.160E-03 0.182E-02
   0.347E+02 -.471E+02 -.110E+02   -.351E+02 0.482E+02 0.114E+02   0.474E+00 -.110E+01 -.342E+00   -.803E-03 0.822E-03 0.644E-03
   -.290E+02 -.318E+02 -.216E+02   0.306E+02 0.348E+02 0.246E+02   -.154E+01 -.297E+01 -.296E+01   -.121E-02 0.836E-03 -.113E-02
   0.107E+03 -.652E+02 -.185E+01   -.109E+03 0.670E+02 0.555E+00   0.232E+01 -.180E+01 0.129E+01   -.118E-02 0.488E-04 0.256E-03
   0.988E+02 -.188E+02 -.290E+02   -.997E+02 0.188E+02 0.283E+02   0.901E+00 0.126E-01 0.761E+00   -.224E-02 -.118E-02 -.240E-03
   0.296E+02 0.531E+02 -.664E+02   -.292E+02 -.544E+02 0.662E+02   -.390E+00 0.126E+01 0.127E+00   -.173E-02 -.235E-02 0.475E-03
   -.474E+02 0.836E+02 -.784E+02   0.499E+02 -.858E+02 0.801E+02   -.248E+01 0.215E+01 -.169E+01   -.790E-03 -.129E-02 0.141E-02
   0.830E+02 0.263E+02 -.422E+02   -.851E+02 -.292E+02 0.398E+02   0.205E+01 0.300E+01 0.248E+01   0.338E-03 -.310E-02 0.185E-02
   0.655E+02 0.176E+02 -.500E+02   -.667E+02 -.214E+02 0.483E+02   0.127E+01 0.373E+01 0.174E+01   -.408E-02 0.165E-02 -.938E-03
   0.788E+02 -.563E+02 -.588E+02   -.746E+02 0.618E+02 0.596E+02   -.418E+01 -.549E+01 -.839E+00   -.223E-02 -.101E-02 0.118E-04
   0.263E+02 0.596E+02 -.142E+03   -.259E+02 -.609E+02 0.145E+03   -.410E+00 0.134E+01 -.254E+01   -.116E-02 -.269E-02 0.854E-03
   -.404E+02 0.540E+02 -.126E+03   0.415E+02 -.545E+02 0.127E+03   -.107E+01 0.463E+00 -.149E+01   0.992E-04 -.207E-02 0.943E-03
   0.707E+02 0.118E+02 -.281E+01   -.761E+02 -.165E+02 0.258E+01   0.539E+01 0.470E+01 0.224E+00   -.140E-03 -.114E-04 -.139E-02
   0.117E+03 -.872E+02 0.776E+02   -.117E+03 0.898E+02 -.798E+02   0.627E+00 -.259E+01 0.215E+01   -.206E-02 0.627E-03 -.244E-02
   0.135E+03 -.808E+02 0.655E+02   -.136E+03 0.818E+02 -.675E+02   0.110E+01 -.964E+00 0.207E+01   -.276E-02 0.950E-04 -.169E-02
   -.422E+02 -.103E+02 -.548E+02   0.439E+02 0.125E+02 0.612E+02   -.169E+01 -.223E+01 -.641E+01   0.163E-02 0.121E-02 0.371E-03
   -.163E+03 0.192E+01 0.322E+01   0.165E+03 -.256E+01 -.438E+01   -.203E+01 0.636E+00 0.116E+01   0.398E-02 0.124E-02 0.948E-03
   -.189E+03 -.182E+02 -.241E+02   0.191E+03 0.179E+02 0.242E+02   -.220E+01 0.379E+00 -.128E+00   0.369E-02 0.102E-02 -.244E-03
   -.762E+02 -.296E+02 0.205E+02   0.755E+02 0.286E+02 -.270E+02   0.701E+00 0.963E+00 0.651E+01   0.102E-02 0.100E-02 0.675E-03
   0.811E+02 -.506E+02 -.398E+02   -.825E+02 0.511E+02 0.405E+02   0.143E+01 -.493E+00 -.663E+00   -.223E-02 0.147E-02 0.144E-02
   0.130E+03 -.107E+02 -.148E+02   -.132E+03 0.110E+02 0.145E+02   0.213E+01 -.243E+00 0.314E+00   -.244E-02 0.196E-02 0.241E-02
   -.296E+02 -.753E+01 -.347E+02   0.293E+02 0.951E+01 0.386E+02   0.271E+00 -.198E+01 -.389E+01   -.461E-03 0.684E-04 0.761E-03
   0.482E+02 0.298E+02 0.842E+01   -.490E+02 -.301E+02 -.744E+01   0.848E+00 0.295E+00 -.996E+00   -.362E-03 0.122E-03 0.816E-03
   -.511E+02 -.608E+02 0.582E+02   0.517E+02 0.618E+02 -.577E+02   -.607E+00 -.984E+00 -.472E+00   0.107E-02 0.532E-03 0.173E-03
   -.406E+02 -.481E+02 0.124E+02   0.399E+02 0.488E+02 -.833E+01   0.746E+00 -.702E+00 -.410E+01   0.238E-02 0.114E-02 -.776E-03
   -.102E+03 -.786E+02 0.986E+02   0.105E+03 0.805E+02 -.987E+02   -.244E+01 -.187E+01 0.125E+00   0.985E-03 0.382E-03 -.512E-03
   -.194E+02 -.168E+02 0.915E+02   0.202E+02 0.167E+02 -.921E+02   -.801E+00 0.895E-01 0.609E+00   0.832E-03 0.271E-03 -.554E-03
   0.113E+03 0.450E+02 0.792E+02   -.114E+03 -.457E+02 -.795E+02   0.900E+00 0.689E+00 0.322E+00   -.684E-03 -.269E-03 -.109E-02
   0.138E+03 0.837E+02 0.264E+02   -.140E+03 -.860E+02 -.262E+02   0.259E+01 0.228E+01 -.255E+00   -.367E-03 0.741E-04 -.953E-04
   0.744E+02 0.294E+02 0.622E+02   -.732E+02 -.305E+02 -.658E+02   -.120E+01 0.116E+01 0.362E+01   -.998E-03 0.213E-03 -.142E-02
   -.176E+02 -.450E+02 0.116E+02   0.166E+02 0.484E+02 -.161E+02   0.101E+01 -.338E+01 0.451E+01   0.163E-02 0.579E-03 -.454E-03
   0.376E+02 -.161E+02 -.703E+02   -.393E+02 0.178E+02 0.760E+02   0.170E+01 -.172E+01 -.575E+01   -.401E-03 0.178E-02 0.794E-03
   0.161E+03 0.213E+02 0.457E+01   -.163E+03 -.220E+02 -.610E+01   0.245E+01 0.738E+00 0.153E+01   -.331E-02 0.127E-02 0.610E-03
   0.157E+03 0.156E+02 -.280E+02   -.158E+03 -.162E+02 0.278E+02   0.156E+01 0.612E+00 0.243E+00   -.301E-02 0.745E-03 0.337E-03
   -.160E+02 -.380E+02 -.249E+02   0.177E+02 0.362E+02 0.176E+02   -.174E+01 0.178E+01 0.729E+01   -.756E-03 0.864E-03 0.441E-03
   -.152E+03 -.868E+02 -.125E+03   0.153E+03 0.875E+02 0.126E+03   -.173E+01 -.718E+00 -.886E+00   0.144E-02 0.144E-02 0.486E-03
   -.144E+03 -.396E+02 -.997E+02   0.147E+03 0.393E+02 0.100E+03   -.230E+01 0.276E+00 -.332E+00   0.169E-02 0.208E-02 0.158E-02
   0.311E+01 -.257E+02 -.152E+02   -.913E+01 0.292E+02 0.176E+02   0.603E+01 -.345E+01 -.241E+01   -.169E-02 -.923E-03 -.333E-03
   0.360E+02 -.378E+02 0.105E+03   -.365E+02 0.384E+02 -.108E+03   0.447E+00 -.555E+00 0.264E+01   -.247E-02 -.131E-02 -.524E-03
   0.966E+02 -.621E+02 0.129E+03   -.975E+02 0.630E+02 -.130E+03   0.893E+00 -.934E+00 0.110E+01   -.262E-02 -.172E-02 -.274E-03
   0.307E+02 0.416E+02 0.478E+02   -.271E+02 -.455E+02 -.508E+02   -.365E+01 0.391E+01 0.304E+01   -.212E-02 -.170E-02 -.748E-03
   -.164E+02 0.506E+02 -.115E+03   0.164E+02 -.504E+02 0.116E+03   0.403E-01 -.214E+00 -.934E+00   -.199E-02 -.929E-03 -.438E-03
   -.755E+02 0.545E+02 -.950E+02   0.764E+02 -.553E+02 0.962E+02   -.967E+00 0.793E+00 -.115E+01   -.164E-02 -.959E-03 -.323E-03
   0.566E+02 -.118E+01 0.402E+02   -.583E+02 0.387E+01 -.374E+02   0.168E+01 -.269E+01 -.281E+01   -.219E-02 -.202E-02 -.116E-02
   0.829E+02 0.511E+02 0.431E+02   -.840E+02 -.517E+02 -.427E+02   0.110E+01 0.565E+00 -.405E+00   -.628E-03 -.507E-03 -.746E-03
   -.293E+02 -.228E+02 0.199E+02   0.295E+02 0.238E+02 -.192E+02   -.150E+00 -.964E+00 -.667E+00   -.632E-03 -.152E-03 -.958E-03
   0.394E+02 -.104E+02 0.206E+02   -.419E+02 0.121E+02 -.176E+02   0.243E+01 -.177E+01 -.308E+01   -.299E-02 -.475E-03 0.531E-03
   -.117E+03 -.445E+02 -.452E+01   0.119E+03 0.466E+02 0.444E+01   -.267E+01 -.213E+01 0.758E-01   -.480E-03 0.392E-03 -.542E-03
   -.796E+02 0.194E+02 -.188E+02   0.806E+02 -.191E+02 0.184E+02   -.109E+01 -.254E+00 0.359E+00   -.225E-03 0.447E-03 -.443E-04
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   -.414E+02 -.187E+02 0.139E+02   0.471E+02 0.198E+02 -.149E+02   -.576E+01 -.111E+01 0.981E+00   0.363E-03 0.285E-04 -.118E-03
   -.409E+02 0.216E+02 0.633E+02   0.432E+02 -.229E+02 -.685E+02   -.234E+01 0.135E+01 0.524E+01   0.155E-03 -.232E-03 0.576E-04
   0.242E+02 -.179E+02 -.569E+02   -.266E+02 0.193E+02 0.621E+02   0.241E+01 -.138E+01 -.522E+01   -.565E-04 -.664E-04 -.803E-04
   0.228E+02 0.497E+02 0.547E+02   -.228E+02 -.547E+02 -.577E+02   0.546E-01 0.503E+01 0.301E+01   -.462E-03 0.527E-03 0.432E-03
   0.380E+02 0.213E+02 0.614E+02   -.415E+02 -.220E+02 -.660E+02   0.352E+01 0.624E+00 0.463E+01   -.198E-03 0.107E-02 0.613E-03
   -.130E+00 -.461E+02 -.370E+02   0.281E-01 0.511E+02 0.400E+02   0.107E+00 -.507E+01 -.295E+01   -.843E-03 -.369E-03 -.967E-03
   -.277E+02 -.339E+02 -.466E+02   0.310E+02 0.344E+02 0.514E+02   -.334E+01 -.496E+00 -.477E+01   -.434E-03 -.133E-03 -.400E-03
   0.381E+02 -.157E+02 -.445E+02   -.402E+02 0.171E+02 0.498E+02   0.210E+01 -.136E+01 -.534E+01   0.831E-03 -.461E-03 -.657E-03
   0.440E+02 -.293E+02 -.179E+02   -.489E+02 0.324E+02 0.184E+02   0.483E+01 -.309E+01 -.426E+00   0.589E-03 -.180E-03 -.465E-04
   -.145E+02 0.257E+02 0.247E+02   0.167E+02 -.272E+02 -.298E+02   -.222E+01 0.149E+01 0.507E+01   -.251E-03 0.309E-03 0.762E-03
   -.398E+02 0.359E+02 0.207E+02   0.448E+02 -.388E+02 -.212E+02   -.494E+01 0.292E+01 0.473E+00   -.991E-03 0.557E-03 0.925E-03
   0.562E+02 0.239E+01 0.315E+02   -.618E+02 -.423E+01 -.359E+02   0.559E+01 0.183E+01 0.431E+01   -.708E-04 -.120E-03 -.169E-03
   0.942E+01 -.184E+02 0.176E+02   -.123E+02 0.202E+02 -.225E+02   0.289E+01 -.184E+01 0.485E+01   0.671E-03 -.149E-03 0.971E-03
 -----------------------------------------------------------------------------------------------
   0.908E+01 0.447E+01 0.602E+02   0.227E-12 0.888E-12 0.686E-12   -.911E+01 -.454E+01 -.602E+02   -.134E-01 -.238E-02 0.740E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     12.59811      5.96178     11.85086        -0.002200     -0.000716      0.003463
      0.29528      6.65710     12.44717        -0.013405     -0.004536     -0.005923
      0.38483      7.93123     11.86890        -0.009354     -0.006256     -0.006961
     12.77530      8.04897     10.83938        -0.008771     -0.009615     -0.004505
      1.30960      8.87292     12.30396        -0.003128     -0.001469     -0.010836
      2.12136      8.45439     13.35065         0.016431     -0.004770      0.006876
      2.04516      7.20449      0.43927         0.008682     -0.008722      0.004423
      1.13550      6.25414     -0.00557         0.003456     -0.012892      0.005364
      2.89705      7.16982      1.65412         0.010918     -0.001624      0.003426
      3.01762      9.31491      0.72146         0.005028     -0.004603      0.001826
      3.66009      9.05790      3.08672         0.003530      0.003222     -0.003307
      4.59263     10.08289      3.22765        -0.002080     -0.004363     -0.001118
      4.67724     10.79351      4.42554        -0.002836     -0.005892      0.001224
      3.82364     10.45414      5.47312         0.003358      0.009752      0.016718
      2.89545      9.41458      5.33979        -0.000307      0.005542      0.011108
      2.81296      8.71620      4.15030         0.003378     -0.004231     -0.019598
      4.46591     12.25155      6.98843         0.004563     -0.010289      0.001253
      5.85443     12.35114      7.01572        -0.016596      0.002788      0.007612
      6.43610      0.01076      7.61907        -0.007274      0.001942      0.003368
      5.62428      1.01773      8.14243         0.006347      0.006512      0.001897
      4.23145      0.92633      8.06934         0.014395     -0.002292      0.001209
      3.65715     13.27445      7.46957         0.001616     -0.008999      0.002145
      7.18005      2.03792      9.83570        -0.005412     -0.000918     -0.002820
      7.29847      3.40635     10.40616        -0.006752     -0.001427     -0.002888
      6.33918      4.22057      9.79582         0.001999     -0.010980     -0.004987
      5.65407      3.42574      8.75634         0.005467      0.000319     -0.000623
      6.13333      5.55018     10.14679        -0.006854      0.003323     -0.005538
      7.00703      6.03107     11.11244         0.003884      0.001102      0.005555
      7.98660      5.22500     11.69804        -0.006064      0.006461      0.004996
      8.15785      3.88113     11.38961         0.002604     -0.007071      0.004754
      8.84020      6.07790     12.54944        -0.001529      0.009935      0.011139
      7.20047      7.42321     11.59359         0.000102      0.005866      0.007950
      9.26164      8.53466     12.53277         0.003294      0.005833      0.001144
     10.26693      8.50853      0.03260         0.012165      0.001561      0.012270
     11.25877      9.47899      0.05939         0.007553     -0.005335      0.006048
     11.22751     10.49780     12.61945         0.011632      0.008798     -0.006982
     10.18977     10.60330     11.69466        -0.004256      0.004849     -0.019339
      9.20764      9.61997     11.64380         0.007912      0.008285     -0.006375
     12.58223     11.97276      0.39302         0.002998      0.001775     -0.015131
      0.45095     12.10353      0.76727         0.009063      0.002362      0.011747
      0.76903     12.49716      2.07225        -0.001200      0.003199      0.005571
     13.20784     12.79274      2.96394         0.001880      0.003565      0.001278
     11.87328     12.77019      2.53569         0.012086      0.004255      0.002017
     11.55545     12.34614      1.26219        -0.001246      0.005648      0.011508
     12.55698     12.30312      5.25556         0.004207      0.003092     -0.010690
     12.60964     13.01611      6.53565         0.015486     -0.002812     -0.016767
      0.19205      0.46669      6.50493         0.011702     -0.000649     -0.003769
      0.67389      0.52202      5.08142         0.005216     -0.005486     -0.007787
      0.61412      1.15405      7.63917         0.003814     -0.000977     -0.004280
     13.31791      0.94322      8.78785        -0.014411      0.002698      0.001666
     12.15395      0.17970      8.76260         0.000793      0.001210      0.000340
     11.78690     12.87058      7.63969         0.003639      0.001883      0.008390
     11.45928      0.28211     10.05653         0.001395      0.002031      0.011530
      0.04722      1.47008     10.20003         0.007639     -0.011354     -0.001177
     11.92438      1.44479     12.21414         0.006384     -0.002550     -0.014689
     10.57424      1.45501     12.61087         0.004675      0.002103      0.002568
     10.21043      1.92940      0.41065         0.007836     -0.000147      0.002279
     11.18433      2.39193      1.29723        -0.003259      0.003283      0.009123
     12.52941      2.36196      0.92377         0.000517     -0.003596     -0.007544
     12.90110      1.86219     13.13719         0.002113      0.001463      0.000160
      9.78870      3.37768      3.05460         0.001439      0.001011     -0.002450
      8.84309      4.02282      2.25040        -0.006385      0.003630     -0.001803
      7.77469      4.70125      2.84186         0.002948     -0.003591     -0.015942
      7.64324      4.73898      4.22749        -0.010573      0.005578     -0.004915
      8.58537      4.07959      5.02876         0.002602     -0.005714      0.007281
      9.64701      3.39696      4.44981         0.004210     -0.002142      0.001636
      5.40953      5.36093      5.38999        -0.007148      0.001614     -0.001116
      5.13435      6.50135      6.33581         0.003565      0.002578     -0.004923
      6.24278      7.35717      6.32490        -0.007480     -0.001969      0.005189
      7.18499      6.87017      5.29691        -0.004548     -0.008945     -0.011674
      6.39170      8.43605      7.19223        -0.003413     -0.001789     -0.001722
      5.32295      8.63986      8.05229        -0.012443      0.002506      0.010248
      4.16914      7.85435      8.01243        -0.000895     -0.003092      0.000022
      4.04212      6.75131      7.16586        -0.005799      0.000173      0.001647
      3.16727      8.47665      8.92176        -0.006565      0.015033      0.018824
      5.12461      9.73828      9.02660        -0.005936      0.002616     -0.001039
      3.05996     10.76616      9.99175        -0.006240     -0.000297      0.002363
      1.69631     10.91861      9.71763         0.016752     -0.000270      0.003964
      1.02805     12.08922     10.06610        -0.002414     -0.001295     -0.000848
      1.73284     13.16967     10.60475        -0.009295      0.009803     -0.001837
      3.06252     12.97405     10.99391        -0.015374      0.001356     -0.001862
      3.71895     11.77617     10.71374        -0.007712     -0.011561     -0.002922
      1.49254      3.62217     10.04581         0.012779      0.002555     -0.014845
      0.09234      3.04502     10.19766        -0.007506     -0.001017      0.004908
     12.56733      3.57163      9.20756         0.001741      0.007552     -0.001914
     12.96466      4.28781      8.12940         0.011498      0.003470      0.000775
      0.90382      4.51170      7.85412        -0.005122     -0.004745      0.003456
      1.85909      4.16647      8.74723         0.014969      0.004857     -0.007238
     11.07661      5.85532      7.91198        -0.001251     -0.010522      0.007175
     10.87011      6.98137      6.99512        -0.005339      0.019280      0.007043
     11.51758      6.69583      5.78408        -0.001189      0.001744      0.005383
     12.30654      5.45130      5.97474        -0.003324      0.010017     -0.002693
     11.39354      7.52228      4.66898        -0.004168      0.004898      0.003249
     10.63344      8.66894      4.88152         0.000930     -0.003773     -0.010997
     10.10868      9.00179      6.13227        -0.002850      0.003239     -0.004426
     10.18585      8.16499      7.23385         0.006457     -0.012594      0.002105
      9.33184     10.25112      6.00540         0.001311     -0.012471      0.000159
     10.10174      9.65357      3.90111        -0.004871      0.001572      0.000443
      8.61489     11.68366      4.11826        -0.000566     -0.002248      0.003400
      7.82114     11.57208      2.97155         0.006599     -0.000043      0.012870
      7.02859     12.64433      2.55894        -0.001402      0.005605      0.001200
      7.03091      0.36199      3.33819         0.009975     -0.012807     -0.002342
      7.87011      0.48735      4.45157        -0.007565     -0.009998     -0.011068
      8.66229     12.89637      4.81903        -0.007698     -0.006257     -0.003883
      5.58254      1.72379      1.94004         0.002486     -0.007100     -0.002333
      4.39331      2.45180      2.04492         0.017923     -0.007436      0.003176
      3.75329      2.86590      0.87932         0.005717     -0.003566      0.005227
      4.28018      2.51595     13.09411        -0.004842     -0.001075     -0.002422
      5.46466      1.78401     13.01303        -0.000198     -0.004679     -0.001961
      6.13488      1.41148      0.69567         0.005509     -0.006143      0.000691
     12.05950      6.85491     10.93499        -0.007308     -0.003251      0.000615
      3.39999      8.48589      1.81179         0.003095      0.000553      0.005249
      6.18667      2.12652      8.82620         0.003284      0.011832      0.001965
      8.40257      7.41486     12.34514        -0.003530      0.012117      0.004596
     13.38890     13.00200      4.36189        -0.005215     -0.008872     -0.010471
     12.28263      1.02865     10.89919         0.008266      0.010441     -0.002858
      6.71850      5.61667      4.88057        -0.007044     -0.003271     -0.003961
      3.76715      9.64379      9.46055        -0.007577     -0.006101      0.000824
     12.04819      5.02058      7.32194        -0.006847      0.003365     -0.000157
      9.30848     10.56460      4.64217         0.000570     -0.003665      0.004667
      3.78523     11.07682      6.69552        -0.000591     -0.009823     -0.009905
     12.17160      4.84096     12.09846        -0.009817     -0.007350      0.001642
     12.53315      8.95489     10.05443         0.000094      0.003057     -0.008154
      3.09648      6.23922      2.41993        -0.006665     -0.014564      0.001614
      3.32507     10.48838      0.58428         0.001716      0.005512     -0.002654
     12.25770     11.44113     12.60928        -0.006014     -0.001026     -0.013101
      7.76090      1.02231     10.17754         0.000289     -0.002332      0.007093
      4.79884      3.80255      7.96639         0.003210      0.004188     -0.002347
      9.75895      5.71595     13.26679         0.003457      0.006199      0.009174
      6.48819      8.39299     11.38047         0.002425      0.010622     -0.005010
     10.93743      2.76448      2.60982         0.001967     -0.001050     -0.001124
     11.94826     11.26947      5.01341         0.005653      0.002096     -0.005489
      1.50169      1.25949      4.57843         0.007120      0.004635      0.006415
     10.35176     13.28555     10.27439        -0.000936     -0.005864     -0.006535
      2.25715      3.69245     11.01453         0.003514     -0.004672      0.001665
      1.23415      0.98984     10.83809        -0.017360      0.012896     -0.003707
      4.71055      4.41120      5.10342         0.003226     -0.003151     -0.004380
      8.17929      7.42950      4.85533        -0.000007     -0.000327     -0.003921
      2.02848      8.07561      9.13336        -0.001825     -0.006591     -0.000205
      5.93689     10.57925      9.36505        -0.008315      0.000930      0.003320
      6.20276      1.43362      3.14319         0.000332      0.008058      0.006001
     10.52044      5.64709      8.98924        -0.003505      0.005881     -0.009606
     13.05893      4.88895      5.19889        -0.002944     -0.003616      0.003874
      8.77610     10.86957      6.90992        -0.000428      0.002775     -0.000287
     10.24648      9.67375      2.69378         0.003672     -0.006248      0.005351
      1.35278      9.88044     11.89686         0.001573      0.005974     -0.006493
      1.03931      5.26827      0.44973        -0.002978     -0.004008      0.000210
      5.22673     10.35396      2.38637         0.002140      0.002882      0.003662
      5.38492     11.61482      4.52042        -0.000514      0.001461      0.010276
      2.21914      9.19712      6.16659        -0.007449     -0.003169      0.006421
      2.07275      7.92512      4.03409        -0.002378      0.000591     -0.006139
      6.49716     11.54455      6.67030        -0.008414     -0.001998      0.003643
      7.51953      0.06946      7.70747         0.000934     -0.000313      0.001941
      3.60892      1.70960      8.49552         0.007300     -0.000477     -0.000966
      2.57994     13.13030      7.46227        -0.002216     -0.001407      0.002142
      5.37206      6.16853      9.67398         0.003989      0.006518     -0.001298
      8.93592      3.27193     11.84984        -0.002324      0.006665      0.007401
     10.28868      7.69871      0.75341         0.001913      0.004002      0.007446
     12.03453      9.43351      0.82233         0.001658      0.007027     -0.007698
     10.14644     11.45279     11.01618         0.005769      0.004685     -0.013664
      8.40373      9.70895     10.91411         0.003646     -0.001310     -0.003131
      1.24814     11.84539      0.07081         0.006075     -0.002557     -0.009071
      1.81085     12.53024      2.39278        -0.001997     -0.002630     -0.001584
     11.07610     13.06047      3.22024         0.012386     -0.004950     -0.012997
     10.51606     12.27570      0.94540         0.000561      0.001892     -0.010433
      1.47719      1.81794      7.60840        -0.006723     -0.012965      0.000944
     10.92512     12.20239      7.67199        -0.014055     -0.008745     -0.006144
      9.80763      1.08372     11.93306         0.006254      0.000653      0.000745
      9.16282      1.88946      0.70718         0.002221     -0.001439      0.003365
     13.28765      2.67942      1.64146        -0.003553     -0.002179      0.001107
      0.48801      1.82433     12.88028        -0.003932      0.000376     -0.001084
      8.97486      4.06316      1.17254         0.008116      0.000114      0.000665
      7.05808      5.23830      2.21878        -0.001548     -0.001833     -0.004614
      8.49419      4.12679      6.11641        -0.007986      0.001273     -0.003097
     10.39601      2.89154      5.06091         0.006554     -0.000459      0.006276
      7.26536      9.08797      7.20034        -0.013130     -0.005991     -0.000369
      3.14743      6.13277      7.14946         0.001582      0.001053     -0.002925
      1.12288     10.11560      9.26084         0.001152      0.014916      0.009163
     13.42946     12.11122      9.90513        -0.002492      0.012008     -0.001927
      3.59251      0.30548     11.54156        -0.007336      0.010248     -0.000683
      4.75878     11.65520     11.00483        -0.004046      0.007089      0.006941
     13.23035      3.34456     11.20703        -0.002081      0.014038     -0.000947
     11.51089      3.40434      9.41191        -0.009525     -0.000554      0.001138
      1.17786      4.99035      6.91402         0.002251      0.003138     -0.013264
      2.91217      4.38213      8.56860        -0.012535     -0.005796     -0.002738
     11.82978      7.27366      3.70078        -0.004601     -0.002351      0.002958
      9.73463      8.41003      8.19567        -0.003550      0.001658      0.001964
      7.79932     10.63391      2.41694        -0.002927      0.006725      0.010562
      6.37412     12.52993      1.69578         0.008087     -0.002464      0.002107
      7.85643      1.42414      5.00502         0.004095     -0.002054     -0.001890
      9.29320     12.99108      5.70053        -0.002602      0.001711      0.006939
      4.00344      2.69819      3.03345         0.004211      0.001300      0.007355
      2.83345      3.44796      0.95590         0.005920      0.003596      0.008002
      5.88431      1.50943     12.04456        -0.004296      0.000446      0.014358
      7.07189      0.86146      0.61791        -0.002192     -0.002755      0.001555
     11.27475      6.60412     10.32497         0.001369     -0.002716      0.002574
      3.76206      2.84358     12.19448        -0.000464     -0.003937      0.007535
 -----------------------------------------------------------------------------------
    total drift:                               -0.038975     -0.070991      0.045419


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.5059749169 eV

  energy  without entropy=    -1428.5558031892  energy(sigma->0) =    -1428.52258434
 
 d Force = 0.6709665E-03[ 0.355E-03, 0.987E-03]  d Energy = 0.6879026E-03-0.169E-04
 d Force = 0.9743817E+00[ 0.974E+00, 0.975E+00]  d Ewald  = 0.9743817E+00-0.480E-07


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000688  1 .order   -0.000671   -0.000987   -0.000355
  (g-gl).g = 0.347E-02      g.g   = 0.347E-02  gl.gl    = 0.353E-02
 g(Force)  = 0.347E-02   g(Stress)= 0.000E+00 ortho     = 0.146E-03
 gamma     =   0.98541
 trial     =   0.27340
 opt step  =   0.42716  (harmonic =   0.42716) maximal distance =0.00155520
 next E    = -1428.506058   (d E  =  -0.00077)


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




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



 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.5470421E-04  (-0.3532253E-02)
 number of electron     692.0000049 magnetization 
 augmentation part       29.5152480 magnetization 

  free energy =  -0.142850602900E+04  energy without entropy=  -0.142855590405E+04


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




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



 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.6986019E-04  (-0.8822324E-04)
 number of electron     692.0000049 magnetization 
 augmentation part       29.5156154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9523
  0.9523

  free energy =  -0.142850609886E+04  energy without entropy=  -0.142855595276E+04


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




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



 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.3581808E-05  (-0.2421053E-05)
 number of electron     692.0000049 magnetization 
 augmentation part       29.5156154 magnetization 

  free energy =  -0.142850609527E+04  energy without entropy=  -0.142855598044E+04


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7089  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -57.1291       2 -55.2136       3 -55.2331       4 -57.1508       5 -55.0761
       6 -55.2798       7 -55.2938       8 -55.1795       9 -57.2141      10 -57.2390
      11 -55.3207      12 -54.4043      13 -54.2886      14 -55.8347      15 -54.3409
      16 -54.4592      17 -55.6514      18 -54.2354      19 -54.3342      20 -55.3763
      21 -54.3911      22 -54.2271      23 -57.4048      24 -55.5155      25 -55.5109
      26 -57.4455      27 -55.4151      28 -55.5218      29 -55.4880      30 -55.3375
      31 -57.3860      32 -57.4317      33 -55.3054      34 -54.1047      35 -54.0626
      36 -55.4197      37 -53.8700      38 -54.1328      39 -55.5649      40 -54.1305
      41 -54.2964      42 -55.2425      43 -54.2596      44 -54.1188      45 -57.2906
      46 -55.3176      47 -55.3982      48 -57.2826      49 -55.2671      50 -55.4688
      51 -55.2386      52 -55.1843      53 -56.9285      54 -57.4806      55 -55.3612
      56 -54.1959      57 -54.2837      58 -55.6897      59 -54.1684      60 -54.2625
      61 -55.9676      62 -54.3739      63 -54.5453      64 -55.3870      65 -54.6556
      66 -54.4978      67 -57.2011      68 -55.3741      69 -55.3767      70 -57.2669
      71 -55.2188      72 -55.3211      73 -55.3656      74 -55.2972      75 -57.3053
      76 -57.1585      77 -55.2875      78 -54.1538      79 -54.2094      80 -55.7350
      81 -54.1188      82 -54.1677      83 -56.4386      84 -55.0218      85 -55.0216
      86 -56.0355      87 -55.1687      88 -54.6086      89 -57.8589      90 -55.5882
      91 -55.5954      92 -57.7083      93 -55.4019      94 -55.4294      95 -55.4111
      96 -55.3899      97 -57.3369      98 -57.2816      99 -55.4396     100 -54.5344
     101 -54.4188     102 -55.8523     103 -54.3039     104 -54.5110     105 -55.4510
     106 -53.7778     107 -53.8382     108 -53.6423     109 -53.9687     110 -54.0345
     111 -70.2530     112 -70.5925     113 -70.8905     114 -70.8570     115 -70.6735
     116 -70.5540     117 -70.5789     118 -70.6748     119 -71.1738     120 -70.7821
     121 -77.2337     122 -75.8257     123 -75.7983     124 -75.9201     125 -75.9787
     126 -76.8522     127 -76.0810     128 -76.1703     129 -76.1316     130 -76.1389
     131 -77.2966     132 -76.0702     133 -75.9211     134 -75.5137     135 -75.7414
     136 -77.1727     137 -75.8337     138 -76.0076     139 -75.9965     140 -75.8694
     141 -77.1122     142 -76.6791     143 -76.4299     144 -76.0491     145 -75.9708
     146 -37.9410     147 -38.0890     148 -37.5938     149 -37.6083     150 -37.7309
     151 -37.7410     152 -37.4640     153 -37.4885     154 -37.7339     155 -37.6329
     156 -38.3960     157 -38.2035     158 -37.2646     159 -37.3984     160 -36.9432
     161 -37.2683     162 -37.3279     163 -37.4072     164 -37.5647     165 -37.4318
     166 -38.2734     167 -38.1107     168 -37.2369     169 -37.7089     170 -37.3999
     171 -37.4232     172 -37.6092     173 -37.7086     174 -38.0220     175 -37.8552
     176 -38.1612     177 -38.2514     178 -37.2507     179 -37.6619     180 -37.3558
     181 -37.1847     182 -37.8581     183 -38.1008     184 -38.1737     185 -37.7266
     186 -38.3108     187 -38.3467     188 -37.6876     189 -37.7270     190 -37.5873
     191 -37.8027     192 -36.8694     193 -37.0273     194 -37.3214     195 -37.5606
     196 -39.8333     197 -36.8022
 
 
 
 E-fermi :  -0.3771     XC(G=0):  -7.3699     alpha+bet : -6.2189


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9705      2.00000
      2     -22.6506      2.00000
      3     -22.6472      2.00000
      4     -22.6267      2.00000
      5     -22.6082      2.00000
      6     -22.5609      2.00000
      7     -22.5298      2.00000
      8     -22.5144      2.00000
      9     -22.4479      2.00000
     10     -22.4228      2.00000
     11     -22.3867      2.00000
     12     -22.3763      2.00000
     13     -22.3354      2.00000
     14     -22.2831      2.00000
     15     -22.2061      2.00000
     16     -22.0806      2.00000
     17     -22.0689      2.00000
     18     -21.9615      2.00000
     19     -21.9075      2.00000
     20     -21.8698      2.00000
     21     -21.8654      2.00000
     22     -21.8435      2.00000
     23     -21.7791      2.00000
     24     -21.7219      2.00000
     25     -21.4752      2.00000
     26     -20.2502      2.00000
     27     -19.9431      2.00000
     28     -19.8805      2.00000
     29     -19.8488      2.00000
     30     -19.7598      2.00000
     31     -19.7224      2.00000
     32     -19.7143      2.00000
     33     -19.6880      2.00000
     34     -19.6396      2.00000
     35     -19.3656      2.00000
     36     -18.1380      2.00000
     37     -18.0942      2.00000
     38     -17.9627      2.00000
     39     -17.9216      2.00000
     40     -17.7349      2.00000
     41     -17.2596      2.00000
     42     -17.1176      2.00000
     43     -17.0986      2.00000
     44     -16.9554      2.00000
     45     -16.8862      2.00000
     46     -16.8296      2.00000
     47     -16.7459      2.00000
     48     -16.6729      2.00000
     49     -16.5764      2.00000
     50     -16.3810      2.00000
     51     -16.0007      2.00000
     52     -15.9375      2.00000
     53     -15.8438      2.00000
     54     -15.7360      2.00000
     55     -15.6011      2.00000
     56     -15.3467      2.00000
     57     -15.2471      2.00000
     58     -15.2457      2.00000
     59     -15.0621      2.00000
     60     -14.9927      2.00000
     61     -14.9747      2.00000
     62     -14.7615      2.00000
     63     -14.7291      2.00000
     64     -14.7023      2.00000
     65     -14.4046      2.00000
     66     -14.3123      2.00000
     67     -14.2784      2.00000
     68     -14.2018      2.00000
     69     -14.1764      2.00000
     70     -14.1571      2.00000
     71     -14.0673      2.00000
     72     -14.0197      2.00000
     73     -13.9755      2.00000
     74     -13.9517      2.00000
     75     -13.9080      2.00000
     76     -13.8503      2.00000
     77     -13.6888      2.00000
     78     -13.6225      2.00000
     79     -13.4687      2.00000
     80     -13.3633      2.00000
     81     -13.0231      2.00000
     82     -12.8990      2.00000
     83     -12.8577      2.00000
     84     -12.7804      2.00000
     85     -12.6407      2.00000
     86     -12.5513      2.00000
     87     -12.5397      2.00000
     88     -12.4866      2.00000
     89     -12.4245      2.00000
     90     -12.2648      2.00000
     91     -12.1484      2.00000
     92     -11.9770      2.00000
     93     -11.9601      2.00000
     94     -11.7250      2.00000
     95     -11.6911      2.00000
     96     -11.5995      2.00000
     97     -11.4390      2.00000
     98     -11.4259      2.00000
     99     -11.3007      2.00000
    100     -11.1973      2.00000
    101     -11.1550      2.00000
    102     -11.0497      2.00000
    103     -11.0227      2.00000
    104     -10.9756      2.00000
    105     -10.9529      2.00000
    106     -10.8804      2.00000
    107     -10.8168      2.00000
    108     -10.6699      2.00000
    109     -10.6328      2.00000
    110     -10.5466      2.00000
    111     -10.5233      2.00000
    112     -10.5121      2.00000
    113     -10.3986      2.00000
    114     -10.3589      2.00000
    115     -10.3123      2.00000
    116     -10.2483      2.00000
    117     -10.2450      2.00000
    118     -10.1834      2.00000
    119     -10.1638      2.00000
    120     -10.0846      2.00000
    121     -10.0329      2.00000
    122      -9.9869      2.00000
    123      -9.8992      2.00000
    124      -9.7793      2.00000
    125      -9.6914      2.00000
    126      -9.5473      2.00000
    127      -9.4478      2.00000
    128      -9.3948      2.00000
    129      -9.3023      2.00000
    130      -9.1960      2.00000
    131      -9.1532      2.00000
    132      -9.0958      2.00000
    133      -9.0697      2.00000
    134      -9.0215      2.00000
    135      -8.9312      2.00000
    136      -8.8390      2.00000
    137      -8.7980      2.00000
    138      -8.7805      2.00000
    139      -8.7679      2.00000
    140      -8.6859      2.00000
    141      -8.6745      2.00000
    142      -8.4461      2.00000
    143      -8.3797      2.00000
    144      -8.3253      2.00000
    145      -8.2619      2.00000
    146      -8.1194      2.00000
    147      -8.0840      2.00000
    148      -8.0649      2.00000
    149      -7.9921      2.00000
    150      -7.8869      2.00000
    151      -7.8425      2.00000
    152      -7.8262      2.00000
    153      -7.7794      2.00000
    154      -7.7709      2.00000
    155      -7.6921      2.00000
    156      -7.6508      2.00000
    157      -7.6090      2.00000
    158      -7.5534      2.00000
    159      -7.5075      2.00000
    160      -7.4035      2.00000
    161      -7.3688      2.00000
    162      -7.3251      2.00000
    163      -7.2765      2.00000
    164      -7.1946      2.00000
    165      -7.1733      2.00000
    166      -7.1359      2.00000
    167      -7.1219      2.00000
    168      -7.1020      2.00000
    169      -7.0960      2.00000
    170      -7.0778      2.00000
    171      -7.0346      2.00000
    172      -7.0123      2.00000
    173      -6.9966      2.00000
    174      -6.9878      2.00000
    175      -6.9440      2.00000
    176      -6.9132      2.00000
    177      -6.8931      2.00000
    178      -6.8679      2.00000
    179      -6.8354      2.00000
    180      -6.8021      2.00000
    181      -6.7917      2.00000
    182      -6.7742      2.00000
    183      -6.7271      2.00000
    184      -6.7178      2.00000
    185      -6.6664      2.00000
    186      -6.6622      2.00000
    187      -6.6377      2.00000
    188      -6.6148      2.00000
    189      -6.5665      2.00000
    190      -6.5504      2.00000
    191      -6.4982      2.00000
    192      -6.4552      2.00000
    193      -6.4379      2.00000
    194      -6.4159      2.00000
    195      -6.3766      2.00000
    196      -6.3573      2.00000
    197      -6.3540      2.00000
    198      -6.3329      2.00000
    199      -6.3128      2.00000
    200      -6.2711      2.00000
    201      -6.2463      2.00000
    202      -6.2063      2.00000
    203      -6.1738      2.00000
    204      -6.1591      2.00000
    205      -6.1260      2.00000
    206      -6.1026      2.00000
    207      -6.0838      2.00000
    208      -6.0755      2.00000
    209      -6.0279      2.00000
    210      -6.0093      2.00000
    211      -5.9843      2.00000
    212      -5.9725      2.00000
    213      -5.9291      2.00000
    214      -5.9218      2.00000
    215      -5.8960      2.00000
    216      -5.8833      2.00000
    217      -5.8680      2.00000
    218      -5.8450      2.00000
    219      -5.8320      2.00000
    220      -5.8042      2.00000
    221      -5.7757      2.00000
    222      -5.7465      2.00000
    223      -5.7351      2.00000
    224      -5.6904      2.00000
    225      -5.6689      2.00000
    226      -5.6593      2.00000
    227      -5.6147      2.00000
    228      -5.5954      2.00000
    229      -5.5529      2.00000
    230      -5.5294      2.00000
    231      -5.5107      2.00000
    232      -5.4975      2.00000
    233      -5.4920      2.00000
    234      -5.4399      2.00000
    235      -5.4283      2.00000
    236      -5.3751      2.00000
    237      -5.3535      2.00000
    238      -5.3325      2.00000
    239      -5.3060      2.00000
    240      -5.2843      2.00000
    241      -5.2602      2.00000
    242      -5.2329      2.00000
    243      -5.2158      2.00000
    244      -5.1845      2.00000
    245      -5.1649      2.00000
    246      -5.1557      2.00000
    247      -5.0952      2.00000
    248      -5.0771      2.00000
    249      -5.0695      2.00000
    250      -5.0500      2.00000
    251      -5.0332      2.00000
    252      -4.9862      2.00000
    253      -4.9535      2.00000
    254      -4.9430      2.00000
    255      -4.9147      2.00000
    256      -4.8941      2.00000
    257      -4.8284      2.00000
    258      -4.8162      2.00000
    259      -4.7968      2.00000
    260      -4.7614      2.00000
    261      -4.7445      2.00000
    262      -4.7135      2.00000
    263      -4.6716      2.00000
    264      -4.6201      2.00000
    265      -4.6040      2.00000
    266      -4.5385      2.00000
    267      -4.4681      2.00000
    268      -4.3784      2.00000
    269      -4.3192      2.00000
    270      -4.2949      2.00000
    271      -4.2721      2.00000
    272      -4.1272      2.00000
    273      -4.1211      2.00000
    274      -4.0900      2.00000
    275      -4.0599      2.00000
    276      -3.9698      2.00000
    277      -3.9684      2.00000
    278      -3.8478      2.00000
    279      -3.7912      2.00000
    280      -3.6878      2.00000
    281      -3.5898      2.00000
    282      -3.5491      2.00000
    283      -3.4299      2.00000
    284      -3.4236      2.00000
    285      -3.4019      2.00000
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    287      -3.2462      2.00000
    288      -3.1149      2.00000
    289      -3.0386      2.00000
    290      -2.9650      2.00000
    291      -2.9109      2.00000
    292      -2.8856      2.00000
    293      -2.8553      2.00000
    294      -2.8482      2.00000
    295      -2.8266      2.00000
    296      -2.7926      2.00000
    297      -2.7618      2.00000
    298      -2.7328      2.00000
    299      -2.7194      2.00000
    300      -2.6580      2.00000
    301      -2.6155      2.00000
    302      -2.6054      2.00000
    303      -2.5782      2.00000
    304      -2.5380      2.00000
    305      -2.4921      2.00000
    306      -2.4717      2.00000
    307      -2.4510      2.00000
    308      -2.3675      2.00000
    309      -2.3531      2.00000
    310      -2.3495      2.00000
    311      -2.3316      2.00000
    312      -2.2973      2.00000
    313      -2.2792      2.00000
    314      -2.2659      2.00000
    315      -2.2125      2.00000
    316      -2.1961      2.00000
    317      -2.1632      2.00000
    318      -2.0565      2.00000
    319      -1.9689      2.00000
    320      -1.9174      2.00000
    321      -1.8814      2.00000
    322      -1.8385      2.00000
    323      -1.8278      2.00000
    324      -1.7940      2.00000
    325      -1.7853      2.00000
    326      -1.7688      2.00000
    327      -1.7514      2.00000
    328      -1.7224      2.00000
    329      -1.6702      2.00000
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    331      -1.6174      2.00000
    332      -1.5458      2.00000
    333      -1.5311      2.00000
    334      -1.4837      2.00000
    335      -1.4750      2.00000
    336      -1.4507      2.00000
    337      -1.4317      2.00000
    338      -1.3885      2.00000
    339      -1.3600      2.00000
    340      -1.2969      2.00000
    341      -1.1851      2.00000
    342      -0.8632      2.00314
    343      -0.6939      2.04764
    344      -0.6247      2.07086
    345      -0.5358      1.97676
    346      -0.5121      1.90159
    347       0.5134     -0.00000
    348       0.6051     -0.00000
    349       0.8061     -0.00000
    350       0.8657     -0.00000
    351       1.0436     -0.00000
    352       1.1708     -0.00000
    353       1.6248     -0.00000
    354       1.6473     -0.00000
    355       1.7988     -0.00000
    356       1.8218     -0.00000
    357       1.8711     -0.00000
    358       1.9318     -0.00000
    359       1.9532     -0.00000
    360       2.1373     -0.00000
    361       2.1985     -0.00000
    362       2.7049     -0.00000
    363       2.9402     -0.00000
    364       3.0412     -0.00000
    365       3.0555     -0.00000
    366       3.1014     -0.00000
    367       3.1931     -0.00000
    368       3.2229     -0.00000
    369       3.2482     -0.00000
    370       3.3308     -0.00000
    371       3.3406     -0.00000
    372       3.3849     -0.00000
    373       3.4084     -0.00000
    374       3.5070     -0.00000
    375       3.5739     -0.00000
    376       3.5799     -0.00000
    377       3.6164     -0.00000
    378       3.6371     -0.00000
    379       3.7174     -0.00000
    380       3.8043     -0.00000
    381       3.8420     -0.00000
    382       4.0136     -0.00000
    383       4.0958     -0.00000
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    385       4.4255     -0.00000
    386       4.5859     -0.00000
    387       4.6270     -0.00000
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    389       4.6811     -0.00000
    390       4.6964     -0.00000
    391       4.7528     -0.00000
    392       4.7875     -0.00000
    393       4.8284     -0.00000
    394       4.8507     -0.00000
    395       4.8999     -0.00000
    396       4.9641      0.00000
    397       4.9843      0.00000
    398       5.0134      0.00000
    399       5.0362      0.00000
    400       5.0595      0.00000
    401       5.0760      0.00000
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    403       5.1291      0.00000
    404       5.1621      0.00000
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    406       5.2761      0.00000
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    408       5.4466      0.00000
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    410       5.5650      0.00000
    411       5.6352      0.00000
    412       5.7019      0.00000
    413       5.7377      0.00000
    414       5.8335      0.00000
    415       5.9105      0.00000
    416       5.9788      0.00000
    417       6.0197      0.00000
    418       6.1154      0.00000
    419       6.1774      0.00000
    420       6.2081      0.00000
    421       6.2473      0.00000
    422       6.3103      0.00000
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    427       6.5448      0.00000
    428       6.6001      0.00000
    429       6.6264      0.00000
    430       6.7052      0.00000
    431       6.7364      0.00000
    432       6.7529      0.00000
    433       6.7673      0.00000
    434       6.8160      0.00000
    435       6.8269      0.00000
    436       6.8845      0.00000
    437       6.9156      0.00000
    438       6.9480      0.00000
    439       6.9672      0.00000
    440       7.0310      0.00000
    441       7.0385      0.00000
    442       7.0649      0.00000
    443       7.1117      0.00000
    444       7.1666      0.00000
    445       7.1764      0.00000
    446       7.2098      0.00000
    447       7.2305      0.00000
    448       7.2592      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
 10.143  13.487  -0.001  -0.002  -0.003   0.004   0.007   0.011
 13.487  17.932  -0.001  -0.003  -0.005   0.006   0.009   0.015
 -0.001  -0.001  -4.304   0.005  -0.003   8.421  -0.008   0.004
 -0.002  -0.003   0.005  -4.290   0.002  -0.008   8.399  -0.004
 -0.003  -0.005  -0.003   0.002  -4.288   0.004  -0.004   8.395
  0.004   0.006   8.421  -0.008   0.004 -18.610   0.013  -0.004
  0.007   0.009  -0.008   8.399  -0.004   0.013 -18.578   0.011
  0.011   0.015   0.004  -0.004   8.395  -0.004   0.011 -18.569
 total augmentation occupancy for first ion, spin component:           1
  9.126  -4.358  -0.447  -0.028  -0.314  -0.105  -0.003  -0.070
 -4.358   2.232   0.283   0.050   0.240   0.067   0.002   0.046
 -0.447   0.283   1.884  -0.202   0.248   0.204  -0.039   0.035
 -0.028   0.050  -0.202   1.398   0.208  -0.040   0.119   0.027
 -0.314   0.240   0.248   0.208   1.531   0.035   0.027   0.131
 -0.105   0.067   0.204  -0.040   0.035   0.026  -0.007   0.006
 -0.003   0.002  -0.039   0.119   0.027  -0.007   0.011   0.003
 -0.070   0.046   0.035   0.027   0.131   0.006   0.003   0.013


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   900.29908   900.29908   900.29908
  Ewald   -3802.36085    78.13805 -2993.00287  -179.69330  2243.48948  1106.64882
  Hartree  6004.14423  9649.41262  6508.64449  -310.53701  1150.18675   202.18936
  E(xc)   -2772.83025 -2774.72241 -2772.51105     1.02554     5.70379     4.85374
  Local  -10836.48866-18453.97356-12208.57164   517.97554 -3324.02740 -1230.12022
  n-local -1260.21733 -1259.10873 -1258.37496    -8.23481    -0.23050    -5.06790
  augment   137.04883   139.30301   140.79154    -0.38281     2.31272     0.26325
  Kinetic 11611.29525 11705.77761 11666.07464   -17.72916   -76.80839   -74.83975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -19.1097008    -14.8743303    -16.6507549      2.4239864      0.6264613      3.9273022
  in kB      -12.5254373     -9.7493673    -10.9137233      1.5887998      0.4106136      2.5741469
  external PRESSURE =     -11.0628427 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2444.40
      direct lattice vectors                 reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210 -0.033676850     0.000000000  0.074235440  0.000185589
     0.000000000 -0.033676850 13.470739210     0.000000000  0.000185589  0.074235440

  length of vectors
    13.470739210 13.470781306 13.470781306     0.074234976  0.074235672  0.074235672


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.481E+02 -.130E+02 -.764E+02   0.516E+02 0.141E+02 0.787E+02   -.356E+01 -.114E+01 -.225E+01   0.138E-02 0.408E-03 0.364E-03
   -.556E+02 0.699E+02 -.959E+02   0.561E+02 -.706E+02 0.965E+02   -.530E+00 0.655E+00 -.585E+00   0.550E-03 0.230E-02 -.250E-03
   -.523E+02 -.255E+02 -.186E+02   0.529E+02 0.266E+02 0.184E+02   -.622E+00 -.106E+01 0.207E+00   -.410E-03 -.608E-04 0.403E-03
   -.295E+02 -.335E+01 -.334E+01   0.331E+02 0.417E+01 0.599E+01   -.357E+01 -.840E+00 -.264E+01   -.125E-02 -.827E-03 0.162E-03
   -.550E+02 -.768E+02 -.442E+01   0.552E+02 0.802E+02 0.274E+01   -.170E+00 -.339E+01 0.167E+01   -.184E-02 -.729E-03 0.117E-02
   -.596E+02 -.849E+01 0.234E+01   0.590E+02 0.897E+01 -.348E+01   0.537E+00 -.491E+00 0.115E+01   -.222E-02 0.635E-03 0.183E-02
   -.396E+02 0.109E+03 -.433E+02   0.391E+02 -.110E+03 0.430E+02   0.452E+00 0.107E+01 0.281E+00   -.182E-02 0.388E-03 0.123E-02
   -.352E+02 0.149E+03 -.125E+03   0.349E+02 -.152E+03 0.126E+03   0.260E+00 0.294E+01 -.119E+01   0.558E-03 0.231E-02 0.685E-03
   -.961E+01 0.700E+02 0.267E+02   0.708E+01 -.708E+02 -.302E+02   0.253E+01 0.798E+00 0.346E+01   -.288E-03 0.672E-03 0.277E-03
   -.444E+02 0.221E+02 0.226E+02   0.415E+02 -.240E+02 -.255E+02   0.289E+01 0.193E+01 0.287E+01   -.192E-02 -.112E-02 0.715E-04
   -.333E+02 0.232E+02 0.734E+01   0.346E+02 -.207E+02 -.175E+01   -.132E+01 -.250E+01 -.557E+01   0.235E-04 -.941E-03 -.416E-03
   -.972E+02 -.440E+02 0.116E+03   0.987E+02 0.447E+02 -.117E+03   -.153E+01 -.705E+00 0.128E+01   -.110E-03 -.978E-03 -.464E-03
   -.608E+02 -.906E+02 0.921E+02   0.627E+02 0.920E+02 -.927E+02   -.196E+01 -.149E+01 0.598E+00   -.690E-03 -.970E-03 -.187E-02
   0.361E+02 -.267E+01 0.101E+03   -.362E+02 -.529E+00 -.108E+03   0.108E+00 0.321E+01 0.675E+01   -.133E-02 -.673E-03 -.121E-02
   0.147E+03 0.618E+02 -.573E+01   -.149E+03 -.624E+02 0.679E+01   0.135E+01 0.626E+00 -.104E+01   0.375E-03 -.280E-03 -.967E-03
   0.129E+03 0.100E+03 0.424E+01   -.130E+03 -.101E+03 -.425E+01   0.148E+01 0.915E+00 -.191E-01   0.958E-03 -.848E-03 -.578E-03
   -.132E+02 -.720E+02 0.700E+02   0.169E+02 0.785E+02 -.683E+02   -.362E+01 -.655E+01 -.168E+01   -.194E-03 0.216E-02 -.149E-02
   -.103E+03 0.108E+02 0.627E+02   0.105E+03 -.124E+02 -.630E+02   -.196E+01 0.164E+01 0.288E+00   0.114E-03 0.123E-02 -.482E-03
   -.140E+03 -.168E+02 0.241E+02   0.142E+03 0.164E+02 -.244E+02   -.226E+01 0.415E+00 0.339E+00   0.281E-04 0.833E-03 0.500E-03
   -.251E+02 -.211E+01 0.375E+02   0.226E+02 -.328E+01 -.407E+02   0.255E+01 0.538E+01 0.314E+01   0.980E-03 0.496E-03 0.804E-03
   0.630E+02 -.840E+02 0.130E+02   -.644E+02 0.849E+02 -.123E+02   0.145E+01 -.850E+00 -.721E+00   -.446E-04 -.518E-04 -.144E-03
   0.924E+02 -.593E+02 0.642E+02   -.944E+02 0.594E+02 -.642E+02   0.200E+01 -.595E-01 0.672E-01   0.949E-04 0.689E-03 -.141E-02
   -.347E+02 -.168E+02 -.262E+02   0.357E+02 0.203E+02 0.286E+02   -.929E+00 -.353E+01 -.234E+01   0.901E-03 0.164E-02 0.817E-03
   -.427E+02 0.287E+02 -.470E+02   0.436E+02 -.286E+02 0.479E+02   -.959E+00 -.431E-01 -.924E+00   0.105E-02 -.394E-03 -.708E-04
   0.347E+02 -.470E+02 -.110E+02   -.352E+02 0.481E+02 0.113E+02   0.475E+00 -.110E+01 -.344E+00   0.673E-03 -.468E-03 0.444E-03
   -.291E+02 -.319E+02 -.216E+02   0.306E+02 0.349E+02 0.246E+02   -.154E+01 -.297E+01 -.296E+01   0.889E-03 0.980E-03 0.235E-02
   0.107E+03 -.652E+02 -.183E+01   -.109E+03 0.670E+02 0.541E+00   0.232E+01 -.181E+01 0.129E+01   0.128E-02 -.161E-02 0.103E-02
   0.988E+02 -.188E+02 -.291E+02   -.997E+02 0.188E+02 0.283E+02   0.902E+00 0.137E-01 0.761E+00   0.199E-02 -.165E-02 0.784E-04
   0.296E+02 0.531E+02 -.664E+02   -.292E+02 -.543E+02 0.663E+02   -.389E+00 0.126E+01 0.128E+00   0.567E-03 0.455E-03 -.194E-02
   -.474E+02 0.837E+02 -.784E+02   0.499E+02 -.858E+02 0.801E+02   -.248E+01 0.215E+01 -.169E+01   0.733E-03 0.685E-04 -.157E-02
   0.830E+02 0.263E+02 -.423E+02   -.851E+02 -.293E+02 0.398E+02   0.205E+01 0.300E+01 0.248E+01   0.488E-03 -.922E-03 -.225E-02
   0.655E+02 0.176E+02 -.500E+02   -.668E+02 -.214E+02 0.482E+02   0.127E+01 0.373E+01 0.174E+01   -.297E-04 -.199E-02 -.202E-03
   0.787E+02 -.563E+02 -.588E+02   -.746E+02 0.618E+02 0.596E+02   -.418E+01 -.549E+01 -.839E+00   0.127E-02 -.566E-03 0.214E-03
   0.263E+02 0.595E+02 -.142E+03   -.259E+02 -.609E+02 0.145E+03   -.409E+00 0.134E+01 -.253E+01   0.225E-03 0.122E-03 -.675E-03
   -.404E+02 0.541E+02 -.126E+03   0.415E+02 -.545E+02 0.127E+03   -.107E+01 0.463E+00 -.149E+01   -.178E-02 -.826E-04 -.392E-03
   0.707E+02 0.118E+02 -.281E+01   -.761E+02 -.165E+02 0.258E+01   0.539E+01 0.470E+01 0.223E+00   -.203E-02 -.332E-03 0.478E-03
   0.117E+03 -.872E+02 0.776E+02   -.117E+03 0.898E+02 -.798E+02   0.625E+00 -.259E+01 0.215E+01   -.491E-03 -.156E-03 0.263E-02
   0.135E+03 -.809E+02 0.655E+02   -.136E+03 0.819E+02 -.676E+02   0.109E+01 -.965E+00 0.207E+01   0.131E-02 0.611E-03 0.141E-02
   -.421E+02 -.103E+02 -.548E+02   0.438E+02 0.125E+02 0.611E+02   -.169E+01 -.222E+01 -.641E+01   -.167E-02 -.634E-03 0.695E-03
   -.163E+03 0.193E+01 0.323E+01   0.165E+03 -.256E+01 -.439E+01   -.204E+01 0.636E+00 0.117E+01   -.166E-02 -.436E-03 0.324E-03
   -.189E+03 -.182E+02 -.241E+02   0.191E+03 0.179E+02 0.242E+02   -.219E+01 0.382E+00 -.126E+00   -.543E-03 0.772E-03 0.783E-03
   -.762E+02 -.296E+02 0.205E+02   0.755E+02 0.287E+02 -.270E+02   0.700E+00 0.961E+00 0.652E+01   0.487E-03 0.106E-02 -.262E-03
   0.811E+02 -.506E+02 -.398E+02   -.825E+02 0.511E+02 0.405E+02   0.143E+01 -.491E+00 -.662E+00   -.508E-03 0.360E-03 -.731E-03
   0.130E+03 -.107E+02 -.148E+02   -.132E+03 0.110E+02 0.145E+02   0.213E+01 -.245E+00 0.313E+00   -.141E-02 -.126E-02 -.107E-02
   -.295E+02 -.741E+01 -.348E+02   0.293E+02 0.938E+01 0.387E+02   0.270E+00 -.198E+01 -.389E+01   -.330E-03 0.589E-03 0.110E-02
   0.482E+02 0.298E+02 0.843E+01   -.490E+02 -.301E+02 -.745E+01   0.853E+00 0.297E+00 -.999E+00   0.659E-03 0.431E-03 -.461E-03
   -.511E+02 -.608E+02 0.582E+02   0.517E+02 0.618E+02 -.577E+02   -.602E+00 -.980E+00 -.472E+00   -.302E-03 0.672E-03 -.108E-02
   -.406E+02 -.481E+02 0.125E+02   0.398E+02 0.488E+02 -.837E+01   0.750E+00 -.700E+00 -.410E+01   -.982E-03 -.180E-03 -.226E-02
   -.102E+03 -.786E+02 0.986E+02   0.105E+03 0.805E+02 -.987E+02   -.244E+01 -.187E+01 0.132E+00   -.129E-02 0.623E-03 -.107E-02
   -.194E+02 -.168E+02 0.915E+02   0.202E+02 0.167E+02 -.921E+02   -.805E+00 0.845E-01 0.609E+00   -.125E-02 0.540E-03 0.816E-03
   0.113E+03 0.450E+02 0.792E+02   -.114E+03 -.457E+02 -.795E+02   0.895E+00 0.690E+00 0.324E+00   -.489E-03 0.105E-02 0.140E-02
   0.138E+03 0.837E+02 0.265E+02   -.140E+03 -.859E+02 -.262E+02   0.260E+01 0.228E+01 -.263E+00   0.149E-02 0.837E-03 0.755E-03
   0.743E+02 0.293E+02 0.622E+02   -.731E+02 -.305E+02 -.658E+02   -.120E+01 0.116E+01 0.362E+01   -.308E-03 0.133E-02 0.278E-02
   -.176E+02 -.450E+02 0.116E+02   0.166E+02 0.484E+02 -.161E+02   0.101E+01 -.337E+01 0.450E+01   -.202E-02 0.648E-03 0.563E-03
   0.376E+02 -.161E+02 -.702E+02   -.393E+02 0.178E+02 0.760E+02   0.170E+01 -.172E+01 -.575E+01   -.130E-02 -.124E-02 -.121E-03
   0.161E+03 0.213E+02 0.461E+01   -.163E+03 -.220E+02 -.615E+01   0.245E+01 0.737E+00 0.153E+01   -.501E-03 -.514E-03 -.102E-02
   0.157E+03 0.156E+02 -.281E+02   -.158E+03 -.162E+02 0.278E+02   0.156E+01 0.612E+00 0.243E+00   -.346E-03 0.402E-03 -.387E-03
   -.160E+02 -.380E+02 -.249E+02   0.177E+02 0.362E+02 0.176E+02   -.175E+01 0.178E+01 0.729E+01   -.699E-03 -.216E-03 -.966E-03
   -.152E+03 -.867E+02 -.125E+03   0.153E+03 0.875E+02 0.126E+03   -.173E+01 -.718E+00 -.886E+00   0.279E-03 -.190E-03 -.716E-03
   -.144E+03 -.396E+02 -.997E+02   0.147E+03 0.394E+02 0.100E+03   -.230E+01 0.276E+00 -.331E+00   -.334E-03 -.343E-03 0.743E-03
   0.311E+01 -.258E+02 -.152E+02   -.914E+01 0.292E+02 0.176E+02   0.602E+01 -.345E+01 -.241E+01   0.311E-03 -.340E-03 -.794E-04
   0.360E+02 -.378E+02 0.105E+03   -.365E+02 0.384E+02 -.108E+03   0.448E+00 -.556E+00 0.263E+01   -.147E-03 0.452E-03 -.101E-02
   0.966E+02 -.620E+02 0.129E+03   -.974E+02 0.630E+02 -.130E+03   0.892E+00 -.932E+00 0.110E+01   0.437E-03 0.161E-02 -.161E-02
   0.307E+02 0.416E+02 0.478E+02   -.271E+02 -.455E+02 -.508E+02   -.365E+01 0.391E+01 0.304E+01   0.848E-03 0.198E-02 -.458E-03
   -.164E+02 0.506E+02 -.115E+03   0.164E+02 -.504E+02 0.116E+03   0.418E-01 -.213E+00 -.934E+00   0.174E-02 0.837E-03 0.565E-03
   -.755E+02 0.545E+02 -.950E+02   0.764E+02 -.553E+02 0.962E+02   -.963E+00 0.790E+00 -.115E+01   0.786E-03 -.217E-03 -.551E-03
   0.567E+02 -.125E+01 0.402E+02   -.584E+02 0.394E+01 -.374E+02   0.168E+01 -.269E+01 -.281E+01   -.116E-02 0.107E-02 0.871E-03
   0.828E+02 0.511E+02 0.431E+02   -.839E+02 -.517E+02 -.427E+02   0.111E+01 0.566E+00 -.407E+00   0.110E-02 0.148E-03 -.358E-05
   -.293E+02 -.228E+02 0.199E+02   0.295E+02 0.237E+02 -.193E+02   -.147E+00 -.962E+00 -.667E+00   0.118E-02 -.462E-03 -.190E-03
   0.395E+02 -.103E+02 0.206E+02   -.420E+02 0.121E+02 -.175E+02   0.243E+01 -.177E+01 -.308E+01   0.192E-03 0.243E-03 0.755E-03
   -.117E+03 -.445E+02 -.451E+01   0.119E+03 0.466E+02 0.443E+01   -.267E+01 -.213E+01 0.791E-01   0.106E-02 -.399E-03 0.456E-03
   -.796E+02 0.194E+02 -.188E+02   0.807E+02 -.191E+02 0.185E+02   -.109E+01 -.255E+00 0.360E+00   0.102E-02 0.731E-03 0.672E-03
   0.574E+02 0.924E+02 0.630E+00   -.579E+02 -.931E+02 -.136E+01   0.558E+00 0.762E+00 0.738E+00   -.805E-03 -.637E-03 0.135E-03
   0.139E+03 0.970E+02 0.387E+02   -.142E+03 -.988E+02 -.389E+02   0.241E+01 0.178E+01 0.190E+00   0.781E-04 0.736E-03 0.113E-02
   -.732E+01 0.750E+02 0.314E+01   0.980E+01 -.772E+02 -.582E+01   -.247E+01 0.226E+01 0.270E+01   -.205E-03 -.905E-03 -.877E-03
   -.528E+02 0.446E+02 -.433E+02   0.540E+02 -.475E+02 0.403E+02   -.119E+01 0.289E+01 0.293E+01   0.139E-02 -.149E-02 -.116E-02
   -.178E+02 0.454E+00 -.750E+02   0.148E+02 0.489E+01 0.771E+02   0.301E+01 -.534E+01 -.208E+01   0.486E-03 -.772E-03 -.136E-03
   0.776E+02 0.655E+02 0.532E+02   -.793E+02 -.672E+02 -.546E+02   0.180E+01 0.164E+01 0.148E+01   -.191E-02 -.183E-02 -.220E-03
   0.718E+02 0.625E+02 0.147E+02   -.738E+02 -.633E+02 -.150E+02   0.207E+01 0.806E+00 0.339E+00   -.999E-03 -.172E-02 0.898E-03
   -.746E+02 0.337E+02 -.648E+02   0.779E+02 -.403E+02 0.635E+02   -.328E+01 0.660E+01 0.129E+01   -.810E-03 -.499E-03 0.479E-03
   -.144E+03 -.659E+02 -.144E+03   0.145E+03 0.671E+02 0.145E+03   -.172E+01 -.120E+01 -.881E+00   0.355E-03 -.809E-03 0.644E-04
   -.154E+03 -.243E+02 -.148E+03   0.156E+03 0.244E+02 0.149E+03   -.256E+01 -.111E+00 -.148E+01   0.128E-02 -.858E-03 -.401E-03
   -.470E+02 -.551E+02 0.333E+02   0.440E+02 0.550E+02 -.372E+02   0.298E+01 0.112E+00 0.388E+01   -.120E-02 0.620E-03 0.210E-02
   0.202E+01 -.707E+02 -.452E+02   -.137E+01 0.719E+02 0.472E+02   -.655E+00 -.122E+01 -.198E+01   -.868E-03 -.276E-04 0.287E-02
   0.118E+03 0.274E+01 0.140E+02   -.120E+03 -.385E+01 -.133E+02   0.200E+01 0.112E+01 -.753E+00   -.418E-03 -.126E-03 0.111E-02
   -.205E+02 0.883E+01 0.830E+02   0.242E+02 -.123E+02 -.793E+02   -.366E+01 0.349E+01 -.364E+01   0.287E-03 -.336E-04 0.151E-02
   -.838E+02 -.703E+02 0.156E+03   0.853E+02 0.709E+02 -.157E+03   -.160E+01 -.610E+00 0.142E+01   -.705E-03 0.184E-03 0.162E-02
   -.135E+03 -.559E+02 0.684E+02   0.138E+03 0.557E+02 -.685E+02   -.316E+01 0.175E+00 0.114E+00   -.103E-02 0.848E-03 0.109E-02
   0.404E+02 -.240E+02 0.558E+02   -.409E+02 0.284E+02 -.584E+02   0.556E+00 -.442E+01 0.249E+01   0.465E-03 -.643E-03 0.187E-02
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 -----------------------------------------------------------------------------------------------
   0.914E+01 0.445E+01 0.601E+02   0.122E-11 -.110E-11 -.163E-12   -.916E+01 -.455E+01 -.601E+02   -.218E-01 0.209E-01 0.968E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     12.59781      5.96150     11.85091        -0.004162     -0.010868      0.007035
      0.29513      6.65682     12.44718        -0.011496     -0.001587     -0.005286
      0.38476      7.93104     11.86892        -0.013535     -0.005234     -0.011803
     12.77516      8.04904     10.83923        -0.003804     -0.020994      0.006118
      1.30954      8.87274     12.30376         0.002561      0.000855     -0.006794
      2.12156      8.45436     13.35039         0.018375     -0.003336      0.008372
      2.04534      7.20450      0.43909         0.009578     -0.012957      0.007500
      1.13557      6.25406     -0.00559         0.001201     -0.015426      0.003852
      2.89718      7.16964      1.65423         0.004849      0.009854     -0.013454
      3.01788      9.31497      0.72141         0.007341      0.008732     -0.000782
      3.66013      9.05784      3.08660         0.002707      0.006263      0.006582
      4.59258     10.08293      3.22783        -0.000135     -0.005395     -0.006834
      4.67726     10.79357      4.42568        -0.005053     -0.007176      0.003961
      3.82367     10.45410      5.47325         0.003891      0.009919      0.015619
      2.89544      9.41455      5.33972        -0.000208      0.007868      0.014393
      2.81291      8.71620      4.15027         0.005033     -0.005684     -0.026386
      4.46586     12.25133      6.98862         0.008570     -0.003875      0.002856
      5.85438     12.35100      7.01580        -0.016217      0.001619      0.007316
      6.43601      0.01072      7.61904        -0.003405      0.002465      0.004920
      5.62433      1.01781      8.14246         0.002986      0.002149     -0.001792
      4.23148      0.92640      8.06931         0.014421     -0.001419      0.003112
      3.65721     13.27440      7.46968        -0.002956     -0.009312      0.002271
      7.18008      2.03785      9.83574        -0.003076     -0.005407     -0.000598
      7.29848      3.40644     10.40626        -0.008591     -0.003855     -0.004776
      6.33920      4.22072      9.79589         0.001613     -0.016237     -0.008975
      5.65410      3.42573      8.75620         0.001706      0.006606     -0.002055
      6.13339      5.55035     10.14687        -0.006429     -0.000619     -0.006343
      7.00696      6.03119     11.11254         0.006139      0.003490      0.008755
      7.98656      5.22510     11.69823        -0.006330      0.007789      0.006380
      8.15778      3.88128     11.38978         0.002331     -0.009581      0.004411
      8.84021      6.07799     12.54967         0.001928      0.010738      0.015521
      7.20045      7.42343     11.59361        -0.004682      0.011033      0.007571
      9.26156      8.53467     12.53280         0.004638      0.011840     -0.001433
     10.26695      8.50881      0.03249         0.014523     -0.005222      0.019807
     11.25897      9.47913      0.05928         0.010067     -0.004485      0.008758
     11.22781     10.49793     12.61927         0.010914      0.005105     -0.004814
     10.18998     10.60318     11.69460        -0.007731      0.012196     -0.029328
      9.20765      9.61996     11.64371         0.005319      0.007430     -0.009290
     12.58239     11.97284      0.39303         0.001954      0.001283     -0.021300
      0.45108     12.10354      0.76716         0.007848      0.002885      0.011600
      0.76899     12.49709      2.07208         0.005402      0.005131      0.009468
     13.20790     12.79277      2.96382        -0.000837      0.001415      0.000100
     11.87335     12.77020      2.53558         0.012040      0.006225      0.005409
     11.55558     12.34626      1.26212        -0.006795      0.004094      0.008406
     12.55721     12.30314      5.25534        -0.012660     -0.017329     -0.011807
     12.60950     13.01597      6.53562         0.018453     -0.001584     -0.018591
      0.19196      0.46648      6.50492         0.015224      0.001757     -0.005805
      0.67392      0.52199      5.08141         0.004260     -0.008339     -0.005206
      0.61423      1.15390      7.63902         0.001216      0.000576      0.003267
     13.31803      0.94330      8.78779        -0.018240     -0.001838     -0.000710
     12.15410      0.17963      8.76247        -0.001190      0.004777      0.007764
     11.78675     12.87057      7.63974         0.011150      0.002097     -0.000308
     11.45934      0.28209     10.05646         0.003960      0.002755      0.008995
      0.04715      1.47018     10.20006         0.009510     -0.009974     -0.005363
     11.92441      1.44491     12.21416         0.004002     -0.003556     -0.017170
     10.57424      1.45505     12.61093         0.007498      0.000414     -0.002529
     10.21056      1.92935      0.41065         0.004046      0.000454      0.004591
     11.18444      2.39190      1.29723        -0.003538      0.004225      0.010315
     12.52949      2.36196      0.92383         0.001705     -0.003285     -0.007004
     12.90105      1.86223     13.13717         0.009636      0.002618      0.001879
      9.78890      3.37768      3.05453        -0.007049      0.005135     -0.000818
      8.84316      4.02279      2.25034        -0.002415      0.001643     -0.005142
      7.77473      4.70108      2.84189         0.001062     -0.001382     -0.022904
      7.64316      4.73886      4.22739        -0.013495      0.006061     -0.000360
      8.58517      4.07952      5.02877         0.002980     -0.004827      0.009348
      9.64688      3.39707      4.44978         0.012569     -0.007657      0.003403
      5.40933      5.36080      5.38986        -0.002409      0.000997     -0.003031
      5.13409      6.50122      6.33575         0.008068      0.005095     -0.006751
      6.24254      7.35714      6.32492        -0.002232     -0.005574     -0.001199
      7.18498      6.87016      5.29680        -0.025149     -0.018774     -0.003475
      6.39162      8.43601      7.19213        -0.007014     -0.001907      0.001317
      5.32295      8.63985      8.05232        -0.014441      0.004578      0.013112
      4.16921      7.85435      8.01242        -0.006775     -0.001012      0.004520
      4.04201      6.75132      7.16584        -0.004077      0.000061      0.001024
      3.16713      8.47666      8.92192         0.014125      0.018773      0.012768
      5.12456      9.73837      9.02684        -0.016795     -0.006905     -0.006502
      3.05977     10.76624      9.99190        -0.006646      0.000257      0.002444
      1.69617     10.91870      9.71769         0.018285      0.001041      0.004800
      1.02801     12.08942     10.06607        -0.004543     -0.003980     -0.001445
      1.73275     13.16982     10.60478        -0.007688      0.010726     -0.001801
      3.06247     12.97433     10.99401        -0.019622     -0.001598     -0.004109
      3.71868     11.77633     10.71385        -0.006973     -0.010756     -0.002738
      1.49263      3.62221     10.04577         0.017078      0.002270     -0.013618
      0.09236      3.04508     10.19739        -0.009365      0.002925      0.019352
     12.56716      3.57171      9.20764         0.008969      0.009431     -0.008080
     12.96461      4.28781      8.12944         0.011661      0.007147     -0.002254
      0.90387      4.51175      7.85402        -0.009712     -0.009516      0.010318
      1.85914      4.16641      8.74714         0.012181      0.005721     -0.006643
     11.07655      5.85549      7.91198         0.010976     -0.008224     -0.017235
     10.87023      6.98139      6.99498        -0.007291      0.021081      0.010783
     11.51772      6.69583      5.78400        -0.004939      0.006917      0.003708
     12.30654      5.45134      5.97467        -0.001728      0.007662      0.001139
     11.39340      7.52238      4.66893        -0.000897     -0.001443      0.006153
     10.63325      8.66894      4.88182         0.001738     -0.003965     -0.018947
     10.10849      9.00182      6.13238        -0.000220     -0.002514     -0.000877
     10.18583      8.16486      7.23388         0.002969     -0.005816      0.003474
      9.33185     10.25102      6.00533        -0.008555     -0.001715      0.010160
     10.10163      9.65350      3.90125        -0.003910     -0.001781      0.020155
      8.61473     11.68367      4.11836         0.000842     -0.007673      0.002918
      7.82106     11.57191      2.97159         0.007979      0.007091      0.018468
      7.02867     12.64426      2.55903         0.001275      0.004377      0.003503
      7.03101      0.36193      3.33821         0.012028     -0.013560     -0.000442
      7.87009      0.48749      4.45167        -0.005414     -0.019112     -0.014131
      8.66219     12.89630      4.81913        -0.012272      0.000414     -0.006897
      5.58263      1.72367      1.94007        -0.000345     -0.006086     -0.001092
      4.39336      2.45176      2.04513         0.021886     -0.009897     -0.000587
      3.75337      2.86585      0.87947         0.008267     -0.004923      0.008061
      4.28028      2.51582     13.09432        -0.009005      0.001249     -0.007592
      5.46469      1.78389     13.01305        -0.000581     -0.004343      0.003106
      6.13492      1.41134      0.69571         0.003128     -0.004468     -0.000332
     12.05932      6.85464     10.93515        -0.008362      0.005222     -0.004709
      3.40020      8.48579      1.81177         0.003389      0.002247      0.002574
      6.18667      2.12658      8.82605         0.008991      0.012449      0.006845
      8.40240      7.41500     12.34526        -0.000552      0.009897      0.006875
     13.38890     13.00180      4.36177         0.002486     -0.000742     -0.010200
     12.28263      1.02887     10.89912         0.003837      0.007584     -0.002675
      6.71833      5.61657      4.88038        -0.007375      0.000287     -0.001885
      3.76692      9.64380      9.46082        -0.001414     -0.007568     -0.001212
     12.04818      5.02070      7.32195        -0.005024      0.001837     -0.000596
      9.30831     10.56454      4.64221         0.000351     -0.002980      0.005103
      3.78537     11.07672      6.69577        -0.003688     -0.016313     -0.012389
     12.17113      4.84050     12.09845        -0.005541      0.006379     -0.001365
     12.53329      8.95493     10.05431        -0.001903      0.001997     -0.009920
      3.09627      6.23904      2.41980        -0.004089     -0.022038      0.009899
      3.32527     10.48876      0.58448        -0.002785     -0.013845     -0.000135
     12.25800     11.44123     12.60914        -0.007075     -0.000482     -0.010258
      7.76081      1.02201     10.17762        -0.006230      0.008164      0.003989
      4.79878      3.80255      7.96616         0.009791      0.001978      0.002960
      9.75914      5.71636     13.26714        -0.004991      0.008637      0.003338
      6.48829      8.39344     11.38040         0.007656      0.003486     -0.004409
     10.93751      2.76454      2.60978         0.004013     -0.002120     -0.000751
     11.94830     11.26930      5.01288         0.014624      0.017048     -0.000346
      1.50181      1.25949      4.57869         0.006693      0.003977      0.005150
     10.35187     13.28534     10.27409        -0.001450     -0.005387     -0.004746
      2.25750      3.69241     11.01444        -0.002647     -0.005928     -0.004572
      1.23405      0.98999     10.83797        -0.016054      0.013414     -0.001768
      4.71067      4.41089      5.10314         0.001597     -0.002474     -0.003444
      8.17904      7.42932      4.85526         0.014687      0.008017     -0.010246
      2.02866      8.07555      9.13338        -0.019718     -0.012552      0.003490
      5.93650     10.57945      9.36520        -0.000837      0.007692      0.006345
      6.20302      1.43347      3.14310        -0.003079      0.012902      0.006503
     10.52028      5.64738      8.98873        -0.015544      0.001362      0.013890
     13.05891      4.88880      5.19896        -0.002337     -0.003910      0.002004
      8.77604     10.86970      6.90990         0.004189     -0.002415     -0.006306
     10.24676      9.67335      2.69428         0.005317     -0.004912     -0.017145
      1.35304      9.88043     11.89702        -0.000692      0.004241     -0.008364
      1.03902      5.26807      0.44958        -0.000626     -0.000823      0.000583
      5.22666     10.35388      2.38644         0.002022      0.003607      0.005154
      5.38488     11.61487      4.52083         0.000337      0.001809      0.008964
      2.21923      9.19723      6.16659        -0.008691     -0.004148      0.006721
      2.07275      7.92509      4.03370        -0.002402      0.001650     -0.003919
      6.49701     11.54428      6.67024        -0.008928      0.000514      0.005176
      7.51949      0.06948      7.70759        -0.000656     -0.001021      0.001063
      3.60911      1.70981      8.49568         0.007582     -0.003040     -0.002897
      2.57990     13.13027      7.46229         0.000833     -0.000886      0.002691
      5.37223      6.16857      9.67397         0.001534      0.009111     -0.002598
      8.93583      3.27207     11.84998        -0.001768      0.006383      0.008041
     10.28870      7.69889      0.75343         0.002088      0.008210      0.004514
     12.03489      9.43386      0.82232        -0.002799      0.005668     -0.011133
     10.14661     11.45282     11.01598         0.006047     -0.000880     -0.009842
      8.40351      9.70866     10.91392         0.009774      0.000242      0.001217
      1.24817     11.84536      0.07073         0.008009     -0.002975     -0.010388
      1.81078     12.53023      2.39287        -0.002922     -0.003183     -0.002961
     11.07627     13.06046      3.22026         0.012009     -0.005109     -0.013823
     10.51611     12.27575      0.94524         0.003918      0.002406     -0.009484
      1.47720      1.81789      7.60879        -0.005259     -0.013107     -0.002592
     10.92522     12.20236      7.67154        -0.019504     -0.011377     -0.002891
      9.80777      1.08368     11.93296         0.005718      0.001065      0.001866
      9.16294      1.88942      0.70717         0.002215     -0.001425      0.003814
     13.28763      2.67945      1.64170        -0.004194     -0.003036     -0.001068
      0.48805      1.82431     12.88023        -0.006962      0.000735     -0.000464
      8.97519      4.06308      1.17235         0.006136      0.000836      0.005709
      7.05809      5.23823      2.21882        -0.000406     -0.002974     -0.003950
      8.49384      4.12697      6.11648        -0.006992      0.000045     -0.005905
     10.39610      2.89158      5.06085         0.002665      0.002131      0.004656
      7.26508      9.08807      7.20055        -0.009815     -0.005539     -0.002422
      3.14754      6.13262      7.14922        -0.001907      0.000887     -0.001282
      1.12292     10.11562      9.26091        -0.000608      0.014701      0.008648
     13.42940     12.11135      9.90502        -0.001492      0.012620     -0.001635
      3.59236      0.30583     11.54159        -0.006512      0.010106     -0.000358
      4.75846     11.65538     11.00492        -0.001609      0.006530      0.007785
     13.23037      3.34512     11.20695         0.000258      0.009810     -0.007834
     11.51080      3.40438      9.41180        -0.012929     -0.001322      0.002887
      1.17785      4.99026      6.91400         0.003174      0.005237     -0.017203
      2.91212      4.38203      8.56854        -0.009168     -0.005156     -0.003613
     11.82989      7.27320      3.70089        -0.007540      0.001887      0.003857
      9.73443      8.41043      8.19562        -0.000932     -0.002505     -0.000279
      7.79917     10.63392      2.41697        -0.002593      0.002521      0.008873
      6.37451     12.52963      1.69591         0.003688     -0.001186     -0.002339
      7.85657      1.42420      5.00508         0.003490      0.000065     -0.001076
      9.29294     12.99136      5.70055         0.000355     -0.000297      0.010246
      4.00346      2.69829      3.03359         0.004774      0.000905      0.008345
      2.83368      3.44803      0.95624         0.004237      0.004357      0.006745
      5.88437      1.50937     12.04467        -0.003974     -0.000125      0.011854
      7.07189      0.86139      0.61774        -0.000690     -0.003843      0.002643
     11.27470      6.60397     10.32498        -0.000118     -0.004063      0.002930
      3.76207      2.84343     12.19463         0.000859     -0.004499      0.010050
 -----------------------------------------------------------------------------------
    total drift:                               -0.037750     -0.073715      0.041610


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.5060952745 eV

  energy  without entropy=    -1428.5559804417  energy(sigma->0) =    -1428.52272366
 
 d Force = 0.1140958E-03[ 0.284E-04, 0.200E-03]  d Energy = 0.1203576E-03-0.626E-05
 d Force = 0.5475974E+00[ 0.547E+00, 0.548E+00]  d Ewald  = 0.5475971E+00 0.342E-06


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




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




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




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



 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3123269E-03  (-0.5370358E-02)
 number of electron     692.0000047 magnetization 
 augmentation part       29.5145994 magnetization 

  free energy =  -0.142850641118E+04  energy without entropy=  -0.142855619549E+04


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




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



 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.9433986E-04  (-0.1293157E-03)
 number of electron     692.0000047 magnetization 
 augmentation part       29.5150176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8682
  0.8682

  free energy =  -0.142850650552E+04  energy without entropy=  -0.142855612681E+04


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




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



 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.8931464E-05  (-0.4192668E-05)
 number of electron     692.0000047 magnetization 
 augmentation part       29.5150176 magnetization 

  free energy =  -0.142850649659E+04  energy without entropy=  -0.142855617736E+04


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7089  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -57.1304       2 -55.2142       3 -55.2335       4 -57.1507       5 -55.0767
       6 -55.2801       7 -55.2942       8 -55.1801       9 -57.2136      10 -57.2405
      11 -55.3210      12 -54.4045      13 -54.2886      14 -55.8353      15 -54.3405
      16 -54.4591      17 -55.6520      18 -54.2360      19 -54.3346      20 -55.3766
      21 -54.3913      22 -54.2277      23 -57.4056      24 -55.5155      25 -55.5108
      26 -57.4462      27 -55.4152      28 -55.5216      29 -55.4880      30 -55.3376
      31 -57.3866      32 -57.4319      33 -55.3050      34 -54.1048      35 -54.0624
      36 -55.4203      37 -53.8702      38 -54.1329      39 -55.5652      40 -54.1307
      41 -54.2963      42 -55.2425      43 -54.2593      44 -54.1189      45 -57.2915
      46 -55.3169      47 -55.3978      48 -57.2825      49 -55.2667      50 -55.4685
      51 -55.2382      52 -55.1840      53 -56.9286      54 -57.4810      55 -55.3608
      56 -54.1955      57 -54.2832      58 -55.6894      59 -54.1679      60 -54.2621
      61 -55.9676      62 -54.3741      63 -54.5452      64 -55.3868      65 -54.6555
      66 -54.4978      67 -57.2017      68 -55.3744      69 -55.3768      70 -57.2657
      71 -55.2190      72 -55.3213      73 -55.3654      74 -55.2972      75 -57.3046
      76 -57.1594      77 -55.2894      78 -54.1546      79 -54.2103      80 -55.7361
      81 -54.1198      82 -54.1686      83 -56.4380      84 -55.0209      85 -55.0222
      86 -56.0361      87 -55.1694      88 -54.6086      89 -57.8575      90 -55.5879
      91 -55.5950      92 -57.7082      93 -55.4016      94 -55.4288      95 -55.4110
      96 -55.3896      97 -57.3373      98 -57.2802      99 -55.4395     100 -54.5336
     101 -54.4180     102 -55.8509     103 -54.3034     104 -54.5106     105 -55.4498
     106 -53.7768     107 -53.8374     108 -53.6415     109 -53.9677     110 -54.0336
     111 -70.2533     112 -70.5931     113 -70.8910     114 -70.8565     115 -70.6730
     116 -70.5550     117 -70.5808     118 -70.6784     119 -71.1746     120 -70.7828
     121 -77.2365     122 -75.8280     123 -75.7972     124 -75.9187     125 -75.9807
     126 -76.8547     127 -76.0819     128 -76.1709     129 -76.1328     130 -76.1395
     131 -77.2972     132 -76.0718     133 -75.9212     134 -75.5139     135 -75.7410
     136 -77.1754     137 -75.8344     138 -76.0046     139 -75.9939     140 -75.8693
     141 -77.1093     142 -76.6768     143 -76.4296     144 -76.0495     145 -75.9680
     146 -37.9408     147 -38.0907     148 -37.5942     149 -37.6068     150 -37.7309
     151 -37.7412     152 -37.4623     153 -37.4874     154 -37.7328     155 -37.6330
     156 -38.3976     157 -38.2056     158 -37.2660     159 -37.4003     160 -36.9451
     161 -37.2680     162 -37.3269     163 -37.4086     164 -37.5662     165 -37.4317
     166 -38.2753     167 -38.1075     168 -37.2368     169 -37.7082     170 -37.3992
     171 -37.4243     172 -37.6093     173 -37.7094     174 -38.0233     175 -37.8553
     176 -38.1622     177 -38.2524     178 -37.2510     179 -37.6625     180 -37.3539
     181 -37.1842     182 -37.8587     183 -38.0987     184 -38.1701     185 -37.7310
     186 -38.3095     187 -38.3454     188 -37.6871     189 -37.7276     190 -37.5841
     191 -37.8002     192 -36.8669     193 -37.0259     194 -37.3230     195 -37.5615
     196 -39.8351     197 -36.8041
 
 
 
 E-fermi :  -0.3765     XC(G=0):  -7.3700     alpha+bet : -6.2189


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9688      2.00000
      2     -22.6546      2.00000
      3     -22.6514      2.00000
      4     -22.6279      2.00000
      5     -22.6091      2.00000
      6     -22.5615      2.00000
      7     -22.5266      2.00000
      8     -22.5145      2.00000
      9     -22.4463      2.00000
     10     -22.4243      2.00000
     11     -22.3838      2.00000
     12     -22.3752      2.00000
     13     -22.3333      2.00000
     14     -22.2860      2.00000
     15     -22.2053      2.00000
     16     -22.0816      2.00000
     17     -22.0699      2.00000
     18     -21.9596      2.00000
     19     -21.9089      2.00000
     20     -21.8682      2.00000
     21     -21.8618      2.00000
     22     -21.8416      2.00000
     23     -21.7787      2.00000
     24     -21.7204      2.00000
     25     -21.4743      2.00000
     26     -20.2501      2.00000
     27     -19.9440      2.00000
     28     -19.8803      2.00000
     29     -19.8492      2.00000
     30     -19.7607      2.00000
     31     -19.7235      2.00000
     32     -19.7142      2.00000
     33     -19.6883      2.00000
     34     -19.6410      2.00000
     35     -19.3653      2.00000
     36     -18.1384      2.00000
     37     -18.0927      2.00000
     38     -17.9622      2.00000
     39     -17.9215      2.00000
     40     -17.7327      2.00000
     41     -17.2601      2.00000
     42     -17.1172      2.00000
     43     -17.0985      2.00000
     44     -16.9560      2.00000
     45     -16.8858      2.00000
     46     -16.8291      2.00000
     47     -16.7469      2.00000
     48     -16.6725      2.00000
     49     -16.5756      2.00000
     50     -16.3804      2.00000
     51     -16.0005      2.00000
     52     -15.9373      2.00000
     53     -15.8442      2.00000
     54     -15.7363      2.00000
     55     -15.6007      2.00000
     56     -15.3465      2.00000
     57     -15.2469      2.00000
     58     -15.2448      2.00000
     59     -15.0609      2.00000
     60     -14.9910      2.00000
     61     -14.9734      2.00000
     62     -14.7616      2.00000
     63     -14.7293      2.00000
     64     -14.7025      2.00000
     65     -14.4051      2.00000
     66     -14.3121      2.00000
     67     -14.2782      2.00000
     68     -14.2004      2.00000
     69     -14.1764      2.00000
     70     -14.1569      2.00000
     71     -14.0666      2.00000
     72     -14.0197      2.00000
     73     -13.9758      2.00000
     74     -13.9517      2.00000
     75     -13.9079      2.00000
     76     -13.8502      2.00000
     77     -13.6890      2.00000
     78     -13.6218      2.00000
     79     -13.4686      2.00000
     80     -13.3634      2.00000
     81     -13.0232      2.00000
     82     -12.8989      2.00000
     83     -12.8579      2.00000
     84     -12.7803      2.00000
     85     -12.6412      2.00000
     86     -12.5516      2.00000
     87     -12.5396      2.00000
     88     -12.4867      2.00000
     89     -12.4248      2.00000
     90     -12.2648      2.00000
     91     -12.1488      2.00000
     92     -11.9774      2.00000
     93     -11.9608      2.00000
     94     -11.7260      2.00000
     95     -11.6925      2.00000
     96     -11.6000      2.00000
     97     -11.4391      2.00000
     98     -11.4261      2.00000
     99     -11.3004      2.00000
    100     -11.1974      2.00000
    101     -11.1548      2.00000
    102     -11.0502      2.00000
    103     -11.0229      2.00000
    104     -10.9765      2.00000
    105     -10.9534      2.00000
    106     -10.8804      2.00000
    107     -10.8176      2.00000
    108     -10.6697      2.00000
    109     -10.6330      2.00000
    110     -10.5466      2.00000
    111     -10.5231      2.00000
    112     -10.5120      2.00000
    113     -10.3990      2.00000
    114     -10.3591      2.00000
    115     -10.3124      2.00000
    116     -10.2489      2.00000
    117     -10.2446      2.00000
    118     -10.1833      2.00000
    119     -10.1639      2.00000
    120     -10.0842      2.00000
    121     -10.0325      2.00000
    122      -9.9868      2.00000
    123      -9.8990      2.00000
    124      -9.7792      2.00000
    125      -9.6912      2.00000
    126      -9.5472      2.00000
    127      -9.4479      2.00000
    128      -9.3954      2.00000
    129      -9.3024      2.00000
    130      -9.1961      2.00000
    131      -9.1536      2.00000
    132      -9.0960      2.00000
    133      -9.0697      2.00000
    134      -9.0219      2.00000
    135      -8.9308      2.00000
    136      -8.8392      2.00000
    137      -8.7982      2.00000
    138      -8.7806      2.00000
    139      -8.7680      2.00000
    140      -8.6860      2.00000
    141      -8.6746      2.00000
    142      -8.4456      2.00000
    143      -8.3802      2.00000
    144      -8.3251      2.00000
    145      -8.2623      2.00000
    146      -8.1191      2.00000
    147      -8.0838      2.00000
    148      -8.0652      2.00000
    149      -7.9922      2.00000
    150      -7.8868      2.00000
    151      -7.8425      2.00000
    152      -7.8263      2.00000
    153      -7.7793      2.00000
    154      -7.7708      2.00000
    155      -7.6926      2.00000
    156      -7.6509      2.00000
    157      -7.6091      2.00000
    158      -7.5532      2.00000
    159      -7.5072      2.00000
    160      -7.4036      2.00000
    161      -7.3686      2.00000
    162      -7.3246      2.00000
    163      -7.2765      2.00000
    164      -7.1945      2.00000
    165      -7.1731      2.00000
    166      -7.1356      2.00000
    167      -7.1218      2.00000
    168      -7.1018      2.00000
    169      -7.0961      2.00000
    170      -7.0774      2.00000
    171      -7.0345      2.00000
    172      -7.0121      2.00000
    173      -6.9968      2.00000
    174      -6.9875      2.00000
    175      -6.9438      2.00000
    176      -6.9131      2.00000
    177      -6.8932      2.00000
    178      -6.8679      2.00000
    179      -6.8356      2.00000
    180      -6.8016      2.00000
    181      -6.7918      2.00000
    182      -6.7744      2.00000
    183      -6.7269      2.00000
    184      -6.7175      2.00000
    185      -6.6662      2.00000
    186      -6.6621      2.00000
    187      -6.6375      2.00000
    188      -6.6144      2.00000
    189      -6.5663      2.00000
    190      -6.5506      2.00000
    191      -6.4980      2.00000
    192      -6.4548      2.00000
    193      -6.4377      2.00000
    194      -6.4152      2.00000
    195      -6.3767      2.00000
    196      -6.3571      2.00000
    197      -6.3539      2.00000
    198      -6.3328      2.00000
    199      -6.3127      2.00000
    200      -6.2713      2.00000
    201      -6.2467      2.00000
    202      -6.2065      2.00000
    203      -6.1740      2.00000
    204      -6.1587      2.00000
    205      -6.1261      2.00000
    206      -6.1022      2.00000
    207      -6.0836      2.00000
    208      -6.0754      2.00000
    209      -6.0281      2.00000
    210      -6.0095      2.00000
    211      -5.9845      2.00000
    212      -5.9723      2.00000
    213      -5.9287      2.00000
    214      -5.9219      2.00000
    215      -5.8958      2.00000
    216      -5.8831      2.00000
    217      -5.8679      2.00000
    218      -5.8448      2.00000
    219      -5.8317      2.00000
    220      -5.8043      2.00000
    221      -5.7752      2.00000
    222      -5.7461      2.00000
    223      -5.7347      2.00000
    224      -5.6904      2.00000
    225      -5.6689      2.00000
    226      -5.6584      2.00000
    227      -5.6142      2.00000
    228      -5.5954      2.00000
    229      -5.5528      2.00000
    230      -5.5294      2.00000
    231      -5.5104      2.00000
    232      -5.4970      2.00000
    233      -5.4918      2.00000
    234      -5.4401      2.00000
    235      -5.4279      2.00000
    236      -5.3746      2.00000
    237      -5.3533      2.00000
    238      -5.3323      2.00000
    239      -5.3058      2.00000
    240      -5.2842      2.00000
    241      -5.2600      2.00000
    242      -5.2326      2.00000
    243      -5.2154      2.00000
    244      -5.1841      2.00000
    245      -5.1644      2.00000
    246      -5.1550      2.00000
    247      -5.0955      2.00000
    248      -5.0767      2.00000
    249      -5.0692      2.00000
    250      -5.0498      2.00000
    251      -5.0333      2.00000
    252      -4.9863      2.00000
    253      -4.9533      2.00000
    254      -4.9432      2.00000
    255      -4.9148      2.00000
    256      -4.8945      2.00000
    257      -4.8284      2.00000
    258      -4.8159      2.00000
    259      -4.7967      2.00000
    260      -4.7613      2.00000
    261      -4.7446      2.00000
    262      -4.7138      2.00000
    263      -4.6720      2.00000
    264      -4.6204      2.00000
    265      -4.6042      2.00000
    266      -4.5390      2.00000
    267      -4.4682      2.00000
    268      -4.3783      2.00000
    269      -4.3187      2.00000
    270      -4.2951      2.00000
    271      -4.2726      2.00000
    272      -4.1269      2.00000
    273      -4.1215      2.00000
    274      -4.0899      2.00000
    275      -4.0598      2.00000
    276      -3.9698      2.00000
    277      -3.9684      2.00000
    278      -3.8476      2.00000
    279      -3.7915      2.00000
    280      -3.6878      2.00000
    281      -3.5894      2.00000
    282      -3.5488      2.00000
    283      -3.4302      2.00000
    284      -3.4240      2.00000
    285      -3.4018      2.00000
    286      -3.3842      2.00000
    287      -3.2459      2.00000
    288      -3.1147      2.00000
    289      -3.0392      2.00000
    290      -2.9652      2.00000
    291      -2.9107      2.00000
    292      -2.8846      2.00000
    293      -2.8545      2.00000
    294      -2.8475      2.00000
    295      -2.8264      2.00000
    296      -2.7922      2.00000
    297      -2.7618      2.00000
    298      -2.7327      2.00000
    299      -2.7196      2.00000
    300      -2.6582      2.00000
    301      -2.6146      2.00000
    302      -2.6053      2.00000
    303      -2.5782      2.00000
    304      -2.5378      2.00000
    305      -2.4923      2.00000
    306      -2.4716      2.00000
    307      -2.4508      2.00000
    308      -2.3677      2.00000
    309      -2.3533      2.00000
    310      -2.3496      2.00000
    311      -2.3319      2.00000
    312      -2.2974      2.00000
    313      -2.2791      2.00000
    314      -2.2658      2.00000
    315      -2.2128      2.00000
    316      -2.1963      2.00000
    317      -2.1624      2.00000
    318      -2.0563      2.00000
    319      -1.9686      2.00000
    320      -1.9177      2.00000
    321      -1.8812      2.00000
    322      -1.8376      2.00000
    323      -1.8272      2.00000
    324      -1.7939      2.00000
    325      -1.7852      2.00000
    326      -1.7686      2.00000
    327      -1.7515      2.00000
    328      -1.7225      2.00000
    329      -1.6705      2.00000
    330      -1.6244      2.00000
    331      -1.6174      2.00000
    332      -1.5457      2.00000
    333      -1.5314      2.00000
    334      -1.4837      2.00000
    335      -1.4744      2.00000
    336      -1.4509      2.00000
    337      -1.4318      2.00000
    338      -1.3884      2.00000
    339      -1.3609      2.00000
    340      -1.2966      2.00000
    341      -1.1847      2.00000
    342      -0.8648      2.00299
    343      -0.6954      2.04664
    344      -0.6241      2.07086
    345      -0.5357      1.97802
    346      -0.5114      1.90148
    347       0.5134     -0.00000
    348       0.6054     -0.00000
    349       0.8057     -0.00000
    350       0.8649     -0.00000
    351       1.0445     -0.00000
    352       1.1705     -0.00000
    353       1.6251     -0.00000
    354       1.6468     -0.00000
    355       1.7984     -0.00000
    356       1.8213     -0.00000
    357       1.8709     -0.00000
    358       1.9313     -0.00000
    359       1.9519     -0.00000
    360       2.1359     -0.00000
    361       2.1969     -0.00000
    362       2.7051     -0.00000
    363       2.9405     -0.00000
    364       3.0412     -0.00000
    365       3.0556     -0.00000
    366       3.1014     -0.00000
    367       3.1931     -0.00000
    368       3.2223     -0.00000
    369       3.2484     -0.00000
    370       3.3306     -0.00000
    371       3.3403     -0.00000
    372       3.3848     -0.00000
    373       3.4087     -0.00000
    374       3.5069     -0.00000
    375       3.5738     -0.00000
    376       3.5790     -0.00000
    377       3.6167     -0.00000
    378       3.6375     -0.00000
    379       3.7177     -0.00000
    380       3.8041     -0.00000
    381       3.8419     -0.00000
    382       4.0141     -0.00000
    383       4.0962     -0.00000
    384       4.2014     -0.00000
    385       4.4257     -0.00000
    386       4.5861     -0.00000
    387       4.6266     -0.00000
    388       4.6587     -0.00000
    389       4.6805     -0.00000
    390       4.6960     -0.00000
    391       4.7529     -0.00000
    392       4.7872     -0.00000
    393       4.8281     -0.00000
    394       4.8508     -0.00000
    395       4.8998     -0.00000
    396       4.9641      0.00000
    397       4.9845      0.00000
    398       5.0129      0.00000
    399       5.0356      0.00000
    400       5.0592      0.00000
    401       5.0757      0.00000
    402       5.1204      0.00000
    403       5.1295      0.00000
    404       5.1619      0.00000
    405       5.2490      0.00000
    406       5.2762      0.00000
    407       5.4042      0.00000
    408       5.4468      0.00000
    409       5.5004      0.00000
    410       5.5650      0.00000
    411       5.6353      0.00000
    412       5.7018      0.00000
    413       5.7377      0.00000
    414       5.8338      0.00000
    415       5.9106      0.00000
    416       5.9788      0.00000
    417       6.0199      0.00000
    418       6.1156      0.00000
    419       6.1774      0.00000
    420       6.2080      0.00000
    421       6.2474      0.00000
    422       6.3105      0.00000
    423       6.3603      0.00000
    424       6.3931      0.00000
    425       6.3993      0.00000
    426       6.4638      0.00000
    427       6.5449      0.00000
    428       6.6001      0.00000
    429       6.6261      0.00000
    430       6.7052      0.00000
    431       6.7365      0.00000
    432       6.7530      0.00000
    433       6.7674      0.00000
    434       6.8164      0.00000
    435       6.8268      0.00000
    436       6.8846      0.00000
    437       6.9157      0.00000
    438       6.9486      0.00000
    439       6.9675      0.00000
    440       7.0309      0.00000
    441       7.0386      0.00000
    442       7.0648      0.00000
    443       7.1119      0.00000
    444       7.1666      0.00000
    445       7.1766      0.00000
    446       7.2097      0.00000
    447       7.2301      0.00000
    448       7.2592      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
 10.143  13.487  -0.001  -0.002  -0.003   0.004   0.007   0.011
 13.487  17.933  -0.001  -0.003  -0.005   0.006   0.009   0.015
 -0.001  -0.001  -4.304   0.005  -0.003   8.421  -0.008   0.004
 -0.002  -0.003   0.005  -4.290   0.002  -0.008   8.399  -0.004
 -0.003  -0.005  -0.003   0.002  -4.288   0.004  -0.004   8.396
  0.004   0.006   8.421  -0.008   0.004 -18.611   0.013  -0.004
  0.007   0.009  -0.008   8.399  -0.004   0.013 -18.578   0.011
  0.011   0.015   0.004  -0.004   8.396  -0.004   0.011 -18.569
 total augmentation occupancy for first ion, spin component:           1
  9.125  -4.357  -0.448  -0.028  -0.314  -0.105  -0.003  -0.070
 -4.357   2.232   0.283   0.050   0.240   0.067   0.002   0.046
 -0.448   0.283   1.884  -0.201   0.248   0.204  -0.039   0.035
 -0.028   0.050  -0.201   1.398   0.207  -0.039   0.119   0.027
 -0.314   0.240   0.248   0.207   1.531   0.035   0.027   0.131
 -0.105   0.067   0.204  -0.039   0.035   0.026  -0.007   0.006
 -0.003   0.002  -0.039   0.119   0.027  -0.007   0.011   0.003
 -0.070   0.046   0.035   0.027   0.131   0.006   0.003   0.013


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   900.29908   900.29908   900.29908
  Ewald   -3803.21823    78.30541 -2992.98917  -179.88904  2243.13780  1106.22197
  Hartree  6003.38520  9649.14495  6508.90722  -310.71954  1149.57115   201.78209
  E(xc)   -2772.81699 -2774.70549 -2772.49627     1.02653     5.70577     4.85406
  Local  -10834.88557-18453.79629-12208.96614   518.36666 -3322.92590 -1229.24525
  n-local -1260.21025 -1259.08690 -1258.36172    -8.24132    -0.22541    -5.06574
  augment   137.05235   139.30005   140.79831    -0.38365     2.30696     0.26024
  Kinetic 11611.29275 11705.50745 11666.05564   -17.75617   -77.00927   -74.89223
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -19.1016654    -15.0317456    -16.7530517      2.4034499      0.5611021      3.9151250
  in kB      -12.5201706     -9.8525450    -10.9807737      1.5753392      0.3677739      2.5661654
  external PRESSURE =     -11.1178298 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2444.40
      direct lattice vectors                 reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210 -0.033676850     0.000000000  0.074235440  0.000185589
     0.000000000 -0.033676850 13.470739210     0.000000000  0.000185589  0.074235440

  length of vectors
    13.470739210 13.470781306 13.470781306     0.074234976  0.074235672  0.074235672


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.481E+02 -.130E+02 -.765E+02   0.516E+02 0.141E+02 0.787E+02   -.356E+01 -.114E+01 -.226E+01   0.332E-02 0.235E-02 -.716E-04
   -.556E+02 0.699E+02 -.960E+02   0.561E+02 -.705E+02 0.966E+02   -.526E+00 0.653E+00 -.582E+00   0.355E-02 0.397E-02 0.116E-02
   -.523E+02 -.255E+02 -.187E+02   0.530E+02 0.266E+02 0.184E+02   -.618E+00 -.105E+01 0.209E+00   0.343E-02 0.126E-02 0.370E-02
   -.295E+02 -.339E+01 -.328E+01   0.330E+02 0.422E+01 0.591E+01   -.357E+01 -.840E+00 -.264E+01   0.902E-03 0.989E-03 0.154E-02
   -.550E+02 -.767E+02 -.447E+01   0.551E+02 0.801E+02 0.280E+01   -.166E+00 -.339E+01 0.167E+01   -.852E-03 -.111E-02 0.296E-02
   -.596E+02 -.847E+01 0.241E+01   0.590E+02 0.895E+01 -.356E+01   0.532E+00 -.492E+00 0.114E+01   -.483E-02 0.171E-02 0.158E-03
   -.396E+02 0.109E+03 -.432E+02   0.391E+02 -.110E+03 0.429E+02   0.451E+00 0.107E+01 0.280E+00   -.490E-02 0.423E-02 -.219E-02
   -.352E+02 0.149E+03 -.125E+03   0.349E+02 -.152E+03 0.126E+03   0.257E+00 0.294E+01 -.119E+01   -.576E-03 0.760E-02 -.260E-02
   -.970E+01 0.700E+02 0.267E+02   0.718E+01 -.708E+02 -.301E+02   0.253E+01 0.797E+00 0.346E+01   -.649E-04 0.377E-02 0.631E-03
   -.444E+02 0.221E+02 0.227E+02   0.415E+02 -.241E+02 -.255E+02   0.289E+01 0.193E+01 0.287E+01   -.280E-02 -.125E-02 -.675E-03
   -.333E+02 0.232E+02 0.735E+01   0.346E+02 -.207E+02 -.177E+01   -.132E+01 -.250E+01 -.558E+01   0.691E-03 0.538E-03 -.203E-02
   -.972E+02 -.440E+02 0.116E+03   0.987E+02 0.447E+02 -.117E+03   -.153E+01 -.703E+00 0.128E+01   -.106E-02 -.560E-03 -.233E-03
   -.608E+02 -.905E+02 0.921E+02   0.627E+02 0.920E+02 -.927E+02   -.196E+01 -.148E+01 0.599E+00   -.178E-02 -.173E-02 -.827E-03
   0.361E+02 -.261E+01 0.101E+03   -.362E+02 -.601E+00 -.108E+03   0.105E+00 0.321E+01 0.675E+01   -.760E-03 -.121E-02 -.184E-02
   0.147E+03 0.619E+02 -.561E+01   -.149E+03 -.625E+02 0.666E+01   0.135E+01 0.621E+00 -.105E+01   0.146E-02 -.116E-02 -.365E-02
   0.129E+03 0.100E+03 0.412E+01   -.130E+03 -.101E+03 -.411E+01   0.148E+01 0.919E+00 -.870E-02   0.951E-03 0.201E-02 0.459E-02
   -.132E+02 -.720E+02 0.699E+02   0.168E+02 0.785E+02 -.682E+02   -.362E+01 -.655E+01 -.168E+01   -.289E-02 0.148E-03 -.114E-03
   -.103E+03 0.107E+02 0.627E+02   0.105E+03 -.124E+02 -.630E+02   -.196E+01 0.163E+01 0.287E+00   0.185E-02 0.497E-03 0.498E-03
   -.140E+03 -.168E+02 0.241E+02   0.142E+03 0.164E+02 -.244E+02   -.226E+01 0.415E+00 0.339E+00   -.667E-03 -.169E-02 0.398E-03
   -.252E+02 -.213E+01 0.375E+02   0.226E+02 -.325E+01 -.407E+02   0.255E+01 0.538E+01 0.314E+01   0.187E-04 -.522E-03 0.170E-02
   0.630E+02 -.840E+02 0.130E+02   -.645E+02 0.848E+02 -.123E+02   0.145E+01 -.852E+00 -.720E+00   -.263E-02 -.253E-02 0.233E-03
   0.924E+02 -.594E+02 0.641E+02   -.944E+02 0.594E+02 -.642E+02   0.201E+01 -.570E-01 0.669E-01   0.376E-03 0.662E-03 0.523E-03
   -.348E+02 -.168E+02 -.262E+02   0.357E+02 0.203E+02 0.286E+02   -.929E+00 -.353E+01 -.234E+01   0.507E-03 0.497E-03 -.643E-03
   -.427E+02 0.286E+02 -.470E+02   0.437E+02 -.286E+02 0.479E+02   -.955E+00 -.437E-01 -.921E+00   0.204E-02 0.721E-03 -.891E-04
   0.347E+02 -.471E+02 -.110E+02   -.351E+02 0.482E+02 0.114E+02   0.473E+00 -.110E+01 -.343E+00   -.264E-05 0.215E-02 0.910E-03
   -.291E+02 -.319E+02 -.216E+02   0.306E+02 0.349E+02 0.246E+02   -.154E+01 -.297E+01 -.296E+01   -.113E-02 -.176E-03 0.147E-02
   0.107E+03 -.651E+02 -.186E+01   -.109E+03 0.669E+02 0.566E+00   0.232E+01 -.181E+01 0.129E+01   0.204E-02 -.170E-02 0.137E-02
   0.988E+02 -.188E+02 -.290E+02   -.997E+02 0.188E+02 0.283E+02   0.898E+00 0.139E-01 0.758E+00   0.252E-03 -.707E-03 -.218E-02
   0.296E+02 0.531E+02 -.664E+02   -.292E+02 -.544E+02 0.663E+02   -.386E+00 0.125E+01 0.128E+00   0.199E-02 -.267E-03 -.302E-02
   -.474E+02 0.836E+02 -.784E+02   0.498E+02 -.858E+02 0.801E+02   -.248E+01 0.215E+01 -.169E+01   0.695E-04 0.242E-02 -.370E-02
   0.831E+02 0.263E+02 -.422E+02   -.851E+02 -.293E+02 0.398E+02   0.205E+01 0.300E+01 0.248E+01   0.348E-03 -.107E-02 -.377E-02
   0.655E+02 0.177E+02 -.500E+02   -.668E+02 -.214E+02 0.482E+02   0.128E+01 0.373E+01 0.174E+01   -.903E-03 -.239E-02 -.927E-03
   0.787E+02 -.563E+02 -.588E+02   -.745E+02 0.618E+02 0.596E+02   -.418E+01 -.549E+01 -.835E+00   0.188E-02 -.693E-03 0.419E-03
   0.264E+02 0.595E+02 -.142E+03   -.259E+02 -.608E+02 0.145E+03   -.411E+00 0.134E+01 -.254E+01   -.152E-02 0.505E-03 -.512E-02
   -.404E+02 0.540E+02 -.126E+03   0.415E+02 -.545E+02 0.127E+03   -.107E+01 0.468E+00 -.149E+01   -.261E-02 0.224E-02 -.453E-02
   0.708E+02 0.119E+02 -.279E+01   -.762E+02 -.166E+02 0.256E+01   0.539E+01 0.470E+01 0.221E+00   -.429E-02 -.176E-02 0.592E-03
   0.117E+03 -.871E+02 0.775E+02   -.117E+03 0.897E+02 -.797E+02   0.630E+00 -.259E+01 0.215E+01   0.142E-02 -.994E-03 0.785E-02
   0.135E+03 -.809E+02 0.655E+02   -.136E+03 0.818E+02 -.675E+02   0.109E+01 -.966E+00 0.207E+01   0.664E-05 -.581E-03 0.347E-02
   -.421E+02 -.103E+02 -.548E+02   0.438E+02 0.125E+02 0.612E+02   -.169E+01 -.223E+01 -.641E+01   0.323E-03 -.795E-03 0.130E-02
   -.163E+03 0.196E+01 0.325E+01   0.165E+03 -.259E+01 -.441E+01   -.204E+01 0.634E+00 0.116E+01   -.233E-02 -.210E-02 -.230E-02
   -.189E+03 -.182E+02 -.241E+02   0.191E+03 0.178E+02 0.242E+02   -.219E+01 0.382E+00 -.129E+00   -.151E-02 -.101E-02 -.161E-03
   -.762E+02 -.296E+02 0.206E+02   0.755E+02 0.287E+02 -.271E+02   0.701E+00 0.959E+00 0.652E+01   0.216E-03 -.653E-03 -.755E-03
   0.811E+02 -.506E+02 -.398E+02   -.825E+02 0.511E+02 0.405E+02   0.143E+01 -.493E+00 -.667E+00   -.954E-04 -.903E-03 -.662E-03
   0.130E+03 -.107E+02 -.147E+02   -.132E+03 0.109E+02 0.144E+02   0.214E+01 -.247E+00 0.304E+00   0.228E-02 -.218E-02 -.182E-02
   -.296E+02 -.751E+01 -.349E+02   0.293E+02 0.949E+01 0.388E+02   0.271E+00 -.198E+01 -.389E+01   0.528E-03 0.157E-02 0.263E-02
   0.483E+02 0.299E+02 0.839E+01   -.491E+02 -.302E+02 -.740E+01   0.851E+00 0.299E+00 -.992E+00   -.622E-03 0.231E-03 0.216E-02
   -.511E+02 -.608E+02 0.581E+02   0.517E+02 0.617E+02 -.577E+02   -.603E+00 -.980E+00 -.473E+00   -.125E-02 0.652E-03 0.233E-02
   -.405E+02 -.480E+02 0.125E+02   0.398E+02 0.487E+02 -.845E+01   0.752E+00 -.697E+00 -.410E+01   -.214E-02 -.117E-02 -.135E-02
   -.102E+03 -.786E+02 0.986E+02   0.105E+03 0.804E+02 -.987E+02   -.245E+01 -.187E+01 0.135E+00   -.141E-02 -.751E-03 0.114E-02
   -.194E+02 -.169E+02 0.916E+02   0.202E+02 0.168E+02 -.922E+02   -.800E+00 0.827E-01 0.609E+00   0.269E-02 -.384E-03 0.105E-02
   0.113E+03 0.450E+02 0.792E+02   -.114E+03 -.457E+02 -.795E+02   0.892E+00 0.689E+00 0.322E+00   0.199E-04 -.743E-03 0.105E-02
   0.138E+03 0.837E+02 0.265E+02   -.140E+03 -.859E+02 -.263E+02   0.259E+01 0.227E+01 -.270E+00   0.181E-02 0.714E-04 -.146E-03
   0.744E+02 0.293E+02 0.621E+02   -.732E+02 -.305E+02 -.657E+02   -.120E+01 0.116E+01 0.361E+01   0.133E-02 0.102E-02 0.290E-02
   -.175E+02 -.451E+02 0.117E+02   0.165E+02 0.484E+02 -.162E+02   0.101E+01 -.337E+01 0.451E+01   -.939E-04 -.658E-03 -.191E-03
   0.376E+02 -.161E+02 -.703E+02   -.393E+02 0.178E+02 0.760E+02   0.170E+01 -.172E+01 -.575E+01   0.324E-03 -.152E-02 0.102E-02
   0.161E+03 0.213E+02 0.461E+01   -.163E+03 -.220E+02 -.615E+01   0.245E+01 0.735E+00 0.153E+01   0.718E-03 -.207E-03 -.816E-03
   0.157E+03 0.156E+02 -.280E+02   -.158E+03 -.163E+02 0.278E+02   0.155E+01 0.613E+00 0.242E+00   0.104E-02 0.909E-03 -.184E-02
   -.160E+02 -.379E+02 -.249E+02   0.177E+02 0.362E+02 0.176E+02   -.175E+01 0.178E+01 0.729E+01   0.848E-03 0.412E-03 -.121E-02
   -.152E+03 -.867E+02 -.125E+03   0.153E+03 0.874E+02 0.126E+03   -.173E+01 -.716E+00 -.882E+00   -.205E-02 0.128E-03 -.464E-03
   -.144E+03 -.396E+02 -.997E+02   0.147E+03 0.393E+02 0.100E+03   -.230E+01 0.275E+00 -.332E+00   -.274E-02 -.180E-02 -.200E-02
   0.310E+01 -.258E+02 -.153E+02   -.913E+01 0.292E+02 0.177E+02   0.602E+01 -.345E+01 -.241E+01   0.123E-02 0.425E-03 0.232E-03
   0.360E+02 -.378E+02 0.105E+03   -.365E+02 0.384E+02 -.108E+03   0.452E+00 -.558E+00 0.263E+01   0.251E-02 0.731E-03 0.594E-03
   0.965E+02 -.620E+02 0.129E+03   -.974E+02 0.630E+02 -.130E+03   0.890E+00 -.930E+00 0.110E+01   0.225E-02 0.272E-02 0.319E-02
   0.306E+02 0.416E+02 0.478E+02   -.270E+02 -.455E+02 -.509E+02   -.365E+01 0.390E+01 0.303E+01   0.318E-02 0.229E-02 -.450E-03
   -.164E+02 0.506E+02 -.115E+03   0.164E+02 -.504E+02 0.116E+03   0.404E-01 -.210E+00 -.939E+00   0.208E-02 0.193E-02 -.210E-02
   -.755E+02 0.545E+02 -.950E+02   0.764E+02 -.553E+02 0.962E+02   -.964E+00 0.791E+00 -.114E+01   -.168E-03 0.127E-02 -.102E-02
   0.568E+02 -.131E+01 0.401E+02   -.584E+02 0.399E+01 -.373E+02   0.168E+01 -.269E+01 -.281E+01   -.743E-03 0.307E-02 0.387E-02
   0.829E+02 0.511E+02 0.431E+02   -.840E+02 -.517E+02 -.427E+02   0.110E+01 0.564E+00 -.406E+00   0.346E-03 0.591E-03 0.215E-02
   -.294E+02 -.228E+02 0.199E+02   0.295E+02 0.237E+02 -.193E+02   -.145E+00 -.962E+00 -.671E+00   0.945E-03 0.119E-02 0.157E-02
   0.394E+02 -.104E+02 0.206E+02   -.418E+02 0.122E+02 -.175E+02   0.243E+01 -.177E+01 -.308E+01   0.799E-03 0.184E-02 0.248E-02
   -.117E+03 -.445E+02 -.451E+01   0.119E+03 0.466E+02 0.443E+01   -.268E+01 -.213E+01 0.835E-01   -.221E-02 -.285E-03 0.183E-02
   -.797E+02 0.194E+02 -.188E+02   0.807E+02 -.191E+02 0.185E+02   -.109E+01 -.255E+00 0.357E+00   0.132E-02 0.154E-02 -.402E-03
   0.574E+02 0.924E+02 0.630E+00   -.580E+02 -.932E+02 -.136E+01   0.557E+00 0.763E+00 0.740E+00   0.916E-03 0.113E-02 0.603E-05
   0.139E+03 0.970E+02 0.387E+02   -.142E+03 -.988E+02 -.389E+02   0.241E+01 0.178E+01 0.189E+00   0.343E-02 0.225E-02 0.147E-02
   -.722E+01 0.751E+02 0.311E+01   0.968E+01 -.773E+02 -.580E+01   -.246E+01 0.225E+01 0.269E+01   -.137E-03 0.120E-02 -.681E-03
   -.529E+02 0.446E+02 -.433E+02   0.541E+02 -.475E+02 0.403E+02   -.119E+01 0.289E+01 0.293E+01   0.481E-03 0.739E-03 -.959E-03
   -.178E+02 0.500E+00 -.750E+02   0.148E+02 0.484E+01 0.771E+02   0.302E+01 -.534E+01 -.208E+01   0.230E-02 -.520E-03 -.983E-03
   0.776E+02 0.655E+02 0.531E+02   -.794E+02 -.671E+02 -.546E+02   0.179E+01 0.164E+01 0.148E+01   -.705E-03 0.858E-03 -.233E-03
   0.718E+02 0.626E+02 0.147E+02   -.738E+02 -.634E+02 -.150E+02   0.207E+01 0.809E+00 0.340E+00   0.315E-02 -.168E-02 0.146E-02
   -.746E+02 0.337E+02 -.648E+02   0.778E+02 -.403E+02 0.635E+02   -.328E+01 0.660E+01 0.129E+01   -.599E-03 -.235E-02 -.850E-03
   -.144E+03 -.659E+02 -.144E+03   0.145E+03 0.671E+02 0.145E+03   -.172E+01 -.120E+01 -.881E+00   0.149E-02 -.368E-02 -.202E-02
   -.154E+03 -.244E+02 -.148E+03   0.156E+03 0.245E+02 0.149E+03   -.256E+01 -.106E+00 -.148E+01   0.610E-03 0.180E-03 -.128E-02
   -.469E+02 -.551E+02 0.333E+02   0.439E+02 0.550E+02 -.372E+02   0.298E+01 0.110E+00 0.389E+01   -.187E-02 -.485E-03 0.125E-02
   0.198E+01 -.707E+02 -.452E+02   -.133E+01 0.719E+02 0.472E+02   -.652E+00 -.122E+01 -.199E+01   0.204E-02 -.205E-02 0.633E-03
   0.118E+03 0.273E+01 0.140E+02   -.120E+03 -.384E+01 -.133E+02   0.200E+01 0.111E+01 -.753E+00   -.645E-03 -.211E-02 0.919E-03
   -.205E+02 0.880E+01 0.830E+02   0.242E+02 -.123E+02 -.793E+02   -.366E+01 0.349E+01 -.364E+01   -.946E-03 -.542E-03 -.371E-03
   -.838E+02 -.703E+02 0.156E+03   0.854E+02 0.709E+02 -.157E+03   -.160E+01 -.607E+00 0.141E+01   0.139E-02 0.507E-03 0.571E-03
   -.135E+03 -.559E+02 0.684E+02   0.138E+03 0.557E+02 -.686E+02   -.317E+01 0.172E+00 0.119E+00   -.196E-02 -.397E-03 0.179E-02
   0.403E+02 -.239E+02 0.558E+02   -.409E+02 0.283E+02 -.583E+02   0.553E+00 -.441E+01 0.249E+01   0.668E-03 -.151E-02 0.220E-02
   0.952E+01 -.265E+02 -.193E+02   -.102E+02 0.280E+02 0.193E+02   0.695E+00 -.151E+01 0.571E-01   0.104E-02 -.348E-02 -.642E-03
   -.766E+02 0.728E+01 0.111E+03   0.767E+02 -.639E+01 -.112E+03   -.833E-01 -.874E+00 0.140E+01   0.471E-03 -.229E-02 0.635E-03
   -.159E+02 -.261E+02 0.958E+02   0.136E+02 0.301E+02 -.974E+02   0.231E+01 -.400E+01 0.158E+01   0.534E-03 -.445E-03 -.400E-03
   -.132E+03 0.539E+02 0.166E+03   0.133E+03 -.545E+02 -.168E+03   -.889E+00 0.593E+00 0.296E+01   0.200E-02 0.164E-03 -.979E-03
   -.105E+03 0.535E+02 0.796E+02   0.106E+03 -.543E+02 -.803E+02   -.515E+00 0.735E+00 0.706E+00   0.239E-02 0.180E-03 0.156E-02
   -.447E+02 -.336E+01 -.803E+02   0.449E+02 0.303E+01 0.812E+02   -.196E+00 0.312E+00 -.840E+00   0.156E-02 0.673E-03 0.163E-02
   0.237E+02 -.379E+02 -.135E+03   -.253E+02 0.388E+02 0.138E+03   0.160E+01 -.873E+00 -.267E+01   -.140E-02 0.304E-02 0.149E-02
   -.178E+02 0.211E+02 -.446E+02   0.200E+02 -.247E+02 0.457E+02   -.225E+01 0.360E+01 -.110E+01   0.863E-03 0.414E-03 0.248E-02
   -.278E+02 0.711E+02 0.360E+02   0.303E+02 -.742E+02 -.337E+02   -.252E+01 0.303E+01 -.237E+01   0.479E-03 0.263E-02 -.305E-02
   0.402E+02 -.327E+02 0.620E+02   -.434E+02 0.376E+02 -.644E+02   0.315E+01 -.490E+01 0.236E+01   0.413E-02 -.319E-03 0.775E-03
   0.654E+02 0.827E+02 0.156E+03   -.660E+02 -.843E+02 -.157E+03   0.610E+00 0.164E+01 0.112E+01   -.207E-03 -.281E-02 -.533E-02
   0.831E+02 0.472E+02 0.161E+03   -.840E+02 -.481E+02 -.162E+03   0.986E+00 0.837E+00 0.173E+01   -.732E-03 -.602E-02 -.420E-02
   0.186E+02 0.143E+02 0.304E+02   -.143E+02 -.198E+02 -.291E+02   -.430E+01 0.551E+01 -.136E+01   -.589E-04 -.121E-02 0.157E-03
   -.880E+01 -.110E+03 -.653E+02   0.910E+01 0.112E+03 0.666E+02   -.305E+00 -.191E+01 -.126E+01   0.375E-02 0.326E-02 0.657E-02
   -.448E+02 -.956E+02 -.707E+02   0.457E+02 0.963E+02 0.721E+02   -.902E+00 -.690E+00 -.135E+01   0.570E-02 0.297E-03 0.351E-02
   0.631E+02 -.322E+01 0.321E+02   -.671E+02 0.516E+01 -.385E+02   0.405E+01 -.195E+01 0.648E+01   -.154E-03 0.641E-03 -.339E-02
   0.112E+03 -.472E+02 -.869E+02   -.114E+03 0.481E+02 0.888E+02   0.188E+01 -.990E+00 -.190E+01   -.696E-02 0.393E-02 0.246E-04
   0.108E+03 -.734E+02 -.424E+02   -.109E+03 0.741E+02 0.421E+02   0.978E+00 -.696E+00 0.326E+00   -.530E-02 0.260E-02 -.155E-02
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 -----------------------------------------------------------------------------------------------
   0.914E+01 0.441E+01 0.601E+02   0.579E-12 0.107E-12 0.252E-12   -.921E+01 -.451E+01 -.601E+02   0.284E-01 0.261E-01 0.529E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     12.59747      5.96107     11.85106        -0.004476     -0.003745      0.003066
      0.29482      6.65651     12.44710        -0.000674     -0.003136      0.005604
      0.38448      7.93077     11.86876        -0.006799     -0.001367     -0.007415
     12.77496      8.04880     10.83916        -0.007715     -0.009417     -0.004464
      1.30951      8.87258     12.30347         0.009104     -0.004513      0.003446
      2.12203      8.45428     13.35026         0.006986     -0.004208     -0.001538
      2.04565      7.20432      0.43903         0.005944     -0.012017      0.003011
      1.13565      6.25376     -0.00556        -0.002942     -0.002781     -0.005221
      2.89738      7.16960      1.65415         0.006515     -0.006652     -0.000934
      3.01824      9.31514      0.72135         0.003228     -0.001291     -0.000551
      3.66022      9.05787      3.08658         0.001436      0.001954      0.002934
      4.59252     10.08289      3.22792         0.004687      0.001986     -0.001034
      4.67721     10.79352      4.42588        -0.000403     -0.003662      0.001077
      3.82375     10.45420      5.47360        -0.001864     -0.003765      0.002649
      2.89543      9.41465      5.33986         0.000176     -0.001999     -0.003380
      2.81294      8.71612      4.14986         0.002674      0.005614      0.001389
      4.46592     12.25106      6.98886        -0.005499      0.000225      0.004128
      5.85410     12.35089      7.01599         0.001117     -0.001223      0.005935
      6.43587      0.01071      7.61908         0.002225      0.000322      0.004623
      5.62442      1.01791      8.14245         0.005336      0.002841     -0.001727
      4.23172      0.92644      8.06933         0.001830     -0.006216      0.001596
      3.65722     13.27422      7.46983         0.000844     -0.003420      0.005061
      7.18007      2.03770      9.83576        -0.003681      0.002625      0.001350
      7.29837      3.40647     10.40629         0.000415     -0.008083      0.002122
      6.33925      4.22062      9.79584        -0.003120     -0.000461     -0.007319
      5.65415      3.42582      8.75602         0.004450      0.007004      0.001357
      6.13335      5.55051     10.14685         0.004468     -0.009633     -0.000607
      7.00698      6.03136     11.11278        -0.003447      0.004976      0.001502
      7.98643      5.22532     11.69851         0.000674     -0.000917      0.009325
      8.15774      3.88129     11.39001        -0.007743      0.000597     -0.001159
      8.84024      6.07823     12.55013        -0.005839      0.012779      0.009579
      7.20036      7.42381     11.59374        -0.001235      0.004767      0.007335
      9.26154      8.53486     12.53280         0.012671      0.014549      0.004721
     10.26718      8.50901      0.03267         0.007242     -0.000270      0.008691
     11.25932      9.47920      0.05930         0.006150      0.004440     -0.002853
     11.22826     10.49814     12.61903        -0.006587     -0.006617     -0.008947
     10.19008     10.60324     11.69412         0.004983      0.008691     -0.016022
      9.20773      9.62005     11.64349         0.004569      0.005336     -0.008695
     12.58257     11.97293      0.39273        -0.001689      0.005575     -0.008119
      0.45132     12.10358      0.76723         0.003228     -0.000718     -0.001328
      0.76904     12.49710      2.07206         0.005829      0.005528      0.010109
     13.20796     12.79281      2.96371         0.003984      0.000666     -0.000337
     11.87360     12.77031      2.53555         0.006882      0.004429     -0.000948
     11.55561     12.34645      1.26217         0.001914     -0.001587     -0.006804
     12.55724     12.30291      5.25496        -0.002960      0.000648     -0.003417
     12.60963     13.01581      6.53531         0.010670     -0.001696     -0.004381
      0.19209      0.46631      6.50482         0.014916      0.000067     -0.008341
      0.67401      0.52184      5.08132         0.006067     -0.007259     -0.005051
      0.61436      1.15375      7.63892        -0.009069     -0.003699      0.009315
     13.31788      0.94336      8.78772        -0.007142      0.000450     -0.006162
     12.15423      0.17963      8.76246        -0.008395      0.002623      0.009260
     11.78677     12.87059      7.63979         0.011115     -0.005355     -0.015354
     11.45947      0.28212     10.05652         0.002537      0.000870      0.003886
      0.04721      1.47012     10.20000         0.002259      0.002178     -0.007903
     11.92449      1.44498     12.21393         0.004169      0.000962     -0.005140
     10.57434      1.45508     12.61096         0.011355     -0.001205     -0.006271
     10.21075      1.92930      0.41071         0.000669      0.000893      0.005721
     11.18450      2.39193      1.29737         0.000537      0.001731      0.002269
     12.52959      2.36192      0.92380        -0.000221     -0.001105     -0.001310
     12.90114      1.86230     13.13718         0.004524      0.000154     -0.003203
      9.78899      3.37774      3.05446        -0.008279      0.005079      0.003913
      8.84320      4.02279      2.25020         0.004570     -0.002795     -0.007243
      7.77478      4.70090      2.84159        -0.004276      0.002260     -0.009948
      7.64289      4.73884      4.22728        -0.002132     -0.003057     -0.004374
      8.58503      4.07938      5.02891        -0.001086     -0.000044     -0.004014
      9.64693      3.39706      4.44981         0.009431     -0.005087      0.003414
      5.40909      5.36068      5.38969        -0.001840     -0.001251     -0.004010
      5.13395      6.50118      6.33560        -0.001795      0.003147     -0.001500
      6.24226      7.35703      6.32491         0.004974     -0.004368     -0.006603
      7.18460      6.86987      5.29663        -0.002674     -0.001980     -0.009644
      6.39144      8.43595      7.19205        -0.015719     -0.001282      0.008577
      5.32275      8.63991      8.05254        -0.005710      0.000183      0.002921
      4.16918      7.85434      8.01247        -0.013399      0.001972      0.010200
      4.04183      6.75134      7.16583         0.002205      0.001436     -0.002102
      3.16719      8.47695      8.92228        -0.005901     -0.002508      0.006024
      5.12426      9.73836      9.02699        -0.005623      0.004386     -0.001660
      3.05948     10.76632      9.99209         0.006215     -0.004855      0.002373
      1.69631     10.91881      9.71782        -0.000881      0.006501      0.003265
      1.02790     12.08956     10.06602        -0.001103     -0.002350     -0.000311
      1.73255     13.17013     10.60479        -0.011556      0.008231     -0.004150
      3.06212     12.97458     10.99406        -0.010499     -0.001167     -0.001552
      3.71832     11.77633     10.71392        -0.004581      0.001019      0.003403
      1.49296      3.62229     10.04553         0.009327     -0.001554     -0.006567
      0.09224      3.04519     10.19741         0.000133      0.007127      0.012866
     12.56712      3.57192      9.20761         0.002534      0.004209     -0.003424
     12.96473      4.28791      8.12946         0.004602      0.008225     -0.003224
      0.90378      4.51166      7.85408         0.000915     -0.001689     -0.002788
      1.85936      4.16644      8.74695        -0.003652      0.001490     -0.002987
     11.07665      5.85553      7.91173         0.001595     -0.002303     -0.006654
     10.87024      6.98172      6.99500         0.004377     -0.000024      0.006956
     11.51779      6.69592      5.78398        -0.008241      0.012251      0.005148
     12.30651      5.45149      5.97462         0.001312      0.003233      0.000476
     11.39324      7.52245      4.66896         0.004520     -0.008240      0.002281
     10.63309      8.66888      4.88183        -0.002009     -0.000200     -0.009028
     10.10830      9.00181      6.13248         0.004641     -0.011222     -0.001890
     10.18586      8.16465      7.23396        -0.007811      0.015482      0.005504
      9.33173     10.25089      6.00542        -0.008743     -0.000434      0.008710
     10.10146      9.65340      3.90169         0.000270     -0.002626     -0.003540
      8.61458     11.68357      4.11850         0.003690     -0.008494      0.006143
      7.82109     11.57184      2.97189         0.003119      0.006516      0.011120
      7.02877     12.64426      2.55918         0.005452     -0.003686      0.003006
      7.03129      0.36168      3.33822        -0.001649      0.000457     -0.005804
      7.86999      0.48735      4.45155         0.000345     -0.009867     -0.002879
      8.66190     12.89624      4.81913        -0.003632     -0.000454      0.002259
      5.58272      1.72346      1.94008         0.005679     -0.008376      0.001807
      4.39372      2.45158      2.04534         0.011337     -0.003952      0.001702
      3.75357      2.86574      0.87974         0.007529     -0.003880      0.004249
      4.28025      2.51571     13.09442        -0.003424     -0.002325      0.001709
      5.46471      1.78370     13.01311        -0.005602     -0.000906      0.009426
      6.13501      1.41113      0.69574        -0.001670     -0.001912     -0.001687
     12.05902      6.85444     10.93524        -0.003684      0.007683     -0.002335
      3.40045      8.48573      1.81179         0.003581      0.001081     -0.001275
      6.18680      2.12682      8.82599         0.008020      0.000733      0.002257
      8.40222      7.41528     12.34547         0.003907      0.009410      0.009407
     13.38894     13.00159      4.36151         0.009949      0.008218     -0.005623
     12.28269      1.02921     10.89902        -0.003596     -0.000407     -0.004545
      6.71804      5.61647      4.88017        -0.006392      0.002632     -0.001811
      3.76667      9.64370      9.46106        -0.000151      0.000587      0.002345
     12.04809      5.02084      7.32194         0.001333     -0.000983     -0.001888
      9.30815     10.56444      4.64233         0.001633     -0.003378      0.003790
      3.78547     11.07639      6.69583        -0.002014     -0.007431     -0.000747
     12.17059      4.84014     12.09842        -0.004512      0.008079     -0.000561
     12.53340      8.95500     10.05404         0.000044     -0.015513      0.002820
      3.09600      6.23854      2.41981        -0.005274     -0.002452     -0.002277
      3.32542     10.48893      0.58468        -0.001762     -0.012051     -0.000609
     12.25820     11.44132     12.60884        -0.004193      0.003248     -0.007427
      7.76062      1.02183     10.17776        -0.007196      0.008739      0.002719
      4.79887      3.80258      7.96597         0.009255      0.002497      0.002104
      9.75926      5.71689     13.26753        -0.005260      0.007297      0.003319
      6.48851      8.39394     11.38026         0.005656      0.003426     -0.004822
     10.93765      2.76456      2.60973         0.001586      0.000311      0.003639
     11.94856     11.26939      5.01234         0.002041     -0.001983     -0.003184
      1.50202      1.25955      4.57902         0.003388      0.000021      0.003287
     10.35196     13.28506     10.27372         0.002659     -0.001278     -0.001172
      2.25781      3.69228     11.01429        -0.003822     -0.005665     -0.007531
      1.23372      0.99032     10.83782        -0.006966      0.006237      0.001112
      4.71082      4.41054      5.10280        -0.000872     -0.000204     -0.000931
      8.17901      7.42927      4.85505        -0.006136     -0.003845     -0.001391
      2.02854      8.07530      9.13345        -0.004948     -0.004239      0.002931
      5.93610     10.57976      9.36546        -0.008772     -0.002129      0.001705
      6.20323      1.43352      3.14310         0.001347      0.007369      0.008204
     10.51990      5.64768      8.98844        -0.011428     -0.000668      0.010204
     13.05887      4.88860      5.19906        -0.005270     -0.000276      0.003040
      8.77605     10.86979      6.90978         0.001693     -0.000848     -0.000777
     10.24711      9.67288      2.69453         0.000980     -0.001800     -0.004513
      1.35329      9.88048     11.89706        -0.002929      0.000757     -0.009300
      1.03873      5.26785      0.44944         0.001038     -0.003704      0.003523
      5.22661     10.35385      2.38658         0.003073      0.004270      0.004438
      5.38484     11.61495      4.52137        -0.001696     -0.001691      0.006217
      2.21920      9.19727      6.16669        -0.009122     -0.004739      0.006192
      2.07271      7.92509      4.03325        -0.002326      0.001598     -0.003888
      6.49673     11.54402      6.67027        -0.010895      0.004811      0.007556
      7.51944      0.06950      7.70771        -0.003461     -0.002225     -0.000139
      3.60940      1.70998      8.49579         0.008203     -0.005482     -0.004637
      2.57986     13.13023      7.46235         0.001937     -0.000737      0.003218
      5.37242      6.16874      9.67392        -0.001711      0.011218     -0.004588
      8.93572      3.27231     11.85022         0.001794      0.002550      0.010013
     10.28874      7.69919      0.75351         0.002650      0.005504      0.008013
     12.03520      9.43428      0.82215         0.000494      0.003950     -0.006790
     10.14687     11.45284     11.01564         0.005078      0.001154     -0.012775
      8.40344      9.70839     10.91374         0.011860      0.001673      0.002214
      1.24832     11.84529      0.07050         0.006106     -0.001328     -0.005882
      1.81067     12.53017      2.39291         0.000938     -0.003055     -0.001642
     11.07661     13.06037      3.22008         0.007397     -0.002871     -0.009014
     10.51621     12.27584      0.94494         0.004532      0.003243     -0.006956
      1.47713      1.81764      7.60913         0.000872     -0.008937     -0.004829
     10.92502     12.20215      7.67105        -0.012717     -0.005114     -0.000043
      9.80799      1.08366     11.93290         0.004437      0.001259      0.002578
      9.16310      1.88936      0.70722         0.002744     -0.001672      0.003541
     13.28755      2.67944      1.64192        -0.004005     -0.003926     -0.003449
      0.48798      1.82430     12.88017        -0.002761      0.001228     -0.000573
      8.97560      4.06302      1.17225         0.004781      0.001279      0.005968
      7.05810      5.23813      2.21881        -0.001811     -0.002003     -0.007566
      8.49340      4.12715      6.11646        -0.005670     -0.001303     -0.001944
     10.39623      2.89165      5.06086         0.002472      0.002136      0.004473
      7.26465      9.08810      7.20071        -0.004914     -0.003862     -0.004308
      3.14761      6.13248      7.14896        -0.006292     -0.000012      0.000189
      1.12295     10.11586      9.26110        -0.001477      0.012012      0.007259
     13.42933     12.11167      9.90490        -0.001645      0.010670     -0.002257
      3.59212      0.30633     11.54162        -0.008961      0.004242     -0.003283
      4.75811     11.65566     11.00511        -0.001996      0.005418      0.007284
     13.23039      3.34582     11.20676         0.000074      0.006883     -0.006024
     11.51054      3.40441      9.41174        -0.005516      0.000804      0.000985
      1.17788      4.99024      6.91373        -0.000288      0.000545     -0.007812
      2.91194      4.38186      8.56843         0.004271     -0.001615     -0.007445
     11.82990      7.27279      3.70105        -0.009516      0.004859      0.004509
      9.73421      8.41079      8.19556         0.001563     -0.006605     -0.002078
      7.79897     10.63396      2.41713        -0.001573      0.001496      0.009457
      6.37494     12.52931      1.69601         0.000491      0.000162     -0.005168
      7.85676      1.42427      5.00513         0.002296     -0.006867     -0.006197
      9.29269     12.99163      5.70071        -0.002840     -0.002043      0.005424
      4.00355      2.69841      3.03385         0.009270     -0.001788      0.002744
      2.83397      3.44816      0.95668         0.005868      0.002879      0.006599
      5.88438      1.50930     12.04496        -0.001639     -0.002048      0.004941
      7.07187      0.86126      0.61761         0.002335     -0.005700      0.003106
     11.27465      6.60376     10.32504        -0.005272     -0.005403     -0.000977
      3.76209      2.84321     12.19493        -0.002529     -0.002066      0.004662
 -----------------------------------------------------------------------------------
    total drift:                               -0.037783     -0.072006      0.041207


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.5064965916 eV

  energy  without entropy=    -1428.5561773554  energy(sigma->0) =    -1428.52305685
 
 d Force = 0.4061818E-03[ 0.236E-03, 0.576E-03]  d Energy = 0.4013171E-03 0.486E-05
 d Force = 0.6763499E+00[ 0.676E+00, 0.677E+00]  d Ewald  = 0.6763496E+00 0.348E-06


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000401  1 .order   -0.000406   -0.000576   -0.000236
  (g-gl).g = 0.173E-02      g.g   = 0.180E-02  gl.gl    = 0.347E-02
 g(Force)  = 0.180E-02   g(Stress)= 0.000E+00 ortho     = 0.185E-03
 gamma     =   0.49909
 trial     =   0.30415
 opt step  =   0.51571  (harmonic =   0.51571) maximal distance =0.00118114
 next E    = -1428.506584   (d E  =  -0.00049)


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


  
 reached required accuracy - stopping structural energy minimisation

volume of typ            1:     8.6 %

volume of typ            2:     0.7 %

volume of typ            3:     1.7 %

volume of typ            4:     0.3 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.697   1.454   0.093   2.244
    2        0.700   1.507   0.037   2.245
    3        0.700   1.498   0.037   2.235
    4        0.696   1.442   0.092   2.230
    5        0.699   1.492   0.033   2.223
    6        0.700   1.508   0.038   2.245
    7        0.700   1.507   0.038   2.244
    8        0.696   1.490   0.033   2.219
    9        0.698   1.444   0.091   2.232
   10        0.698   1.441   0.090   2.230
   11        0.682   1.491   0.047   2.220
   12        0.696   1.495   0.033   2.224
   13        0.692   1.510   0.032   2.234
   14        0.689   1.456   0.057   2.202
   15        0.696   1.511   0.032   2.239
   16        0.696   1.500   0.033   2.229
   17        0.688   1.460   0.055   2.204
   18        0.696   1.505   0.032   2.233
   19        0.696   1.495   0.033   2.223
   20        0.684   1.490   0.047   2.220
   21        0.697   1.503   0.033   2.233
   22        0.699   1.514   0.033   2.246
   23        0.698   1.445   0.091   2.234
   24        0.700   1.507   0.038   2.244
   25        0.700   1.512   0.038   2.250
   26        0.698   1.452   0.092   2.242
   27        0.696   1.493   0.033   2.222
   28        0.700   1.509   0.038   2.247
   29        0.701   1.512   0.038   2.251
   30        0.697   1.492   0.033   2.222
   31        0.698   1.448   0.091   2.237
   32        0.696   1.444   0.091   2.231
   33        0.683   1.481   0.046   2.209
   34        0.697   1.503   0.033   2.233
   35        0.697   1.509   0.033   2.239
   36        0.689   1.454   0.054   2.197
   37        0.698   1.507   0.032   2.237
   38        0.694   1.496   0.032   2.223
   39        0.689   1.451   0.055   2.195
   40        0.694   1.500   0.031   2.226
   41        0.695   1.489   0.032   2.216
   42        0.682   1.486   0.046   2.214
   43        0.699   1.501   0.033   2.233
   44        0.698   1.512   0.033   2.243
   45        0.700   1.456   0.092   2.248
   46        0.702   1.520   0.039   2.261
   47        0.698   1.498   0.037   2.233
   48        0.695   1.434   0.090   2.220
   49        0.695   1.492   0.033   2.219
   50        0.698   1.495   0.037   2.230
   51        0.703   1.520   0.039   2.262
   52        0.697   1.497   0.033   2.227
   53        0.696   1.459   0.093   2.248
   54        0.657   1.366   0.059   2.081
   55        0.680   1.473   0.045   2.198
   56        0.695   1.497   0.032   2.223
   57        0.693   1.507   0.032   2.232
   58        0.686   1.452   0.055   2.193
   59        0.695   1.502   0.032   2.229
   60        0.694   1.495   0.032   2.221
   61        0.686   1.448   0.055   2.189
   62        0.693   1.505   0.031   2.230
   63        0.697   1.488   0.033   2.218
   64        0.680   1.484   0.046   2.211
   65        0.696   1.493   0.033   2.222
   66        0.695   1.505   0.032   2.231
   67        0.696   1.433   0.091   2.219
   68        0.697   1.494   0.036   2.227
   69        0.700   1.509   0.038   2.247
   70        0.700   1.453   0.092   2.245
   71        0.697   1.495   0.033   2.224
   72        0.702   1.511   0.038   2.251
   73        0.699   1.506   0.037   2.242
   74        0.695   1.484   0.033   2.212
   75        0.695   1.438   0.089   2.222
   76        0.697   1.443   0.091   2.231
   77        0.681   1.479   0.045   2.205
   78        0.697   1.502   0.033   2.232
   79        0.694   1.510   0.033   2.237
   80        0.685   1.444   0.053   2.182
   81        0.695   1.501   0.032   2.228
   82        0.695   1.491   0.032   2.218
   83        0.703   1.434   0.076   2.214
   84        0.674   1.493   0.031   2.198
   85        0.696   1.476   0.031   2.203
   86        0.683   1.482   0.047   2.211
   87        0.702   1.480   0.033   2.215
   88        0.704   1.502   0.031   2.238
   89        0.700   1.443   0.090   2.233
   90        0.700   1.517   0.038   2.256
   91        0.697   1.504   0.037   2.238
   92        0.698   1.434   0.090   2.222
   93        0.695   1.486   0.033   2.213
   94        0.701   1.501   0.037   2.238
   95        0.703   1.512   0.038   2.253
   96        0.697   1.495   0.033   2.225
   97        0.698   1.449   0.091   2.238
   98        0.699   1.442   0.092   2.232
   99        0.681   1.491   0.047   2.218
  100        0.695   1.492   0.033   2.219
  101        0.692   1.505   0.032   2.228
  102        0.687   1.454   0.057   2.197
  103        0.697   1.509   0.032   2.239
  104        0.696   1.500   0.033   2.229
  105        0.688   1.452   0.055   2.194
  106        0.697   1.501   0.032   2.229
  107        0.696   1.486   0.033   2.215
  108        0.696   1.498   0.033   2.226
  109        0.695   1.492   0.033   2.220
  110        0.693   1.508   0.032   2.233
  111        0.973   2.267   0.027   3.267
  112        0.967   2.230   0.032   3.229
  113        0.967   2.237   0.032   3.236
  114        0.965   2.226   0.031   3.223
  115        0.966   2.233   0.032   3.231
  116        0.961   2.219   0.030   3.210
  117        0.965   2.235   0.032   3.231
  118        0.964   2.220   0.031   3.214
  119        0.966   2.226   0.031   3.223
  120        0.966   2.242   0.033   3.240
  121        1.245   2.932   0.022   4.199
  122        1.277   2.880   0.023   4.181
  123        1.276   2.876   0.023   4.176
  124        1.279   2.871   0.024   4.174
  125        1.278   2.875   0.024   4.177
  126        1.248   2.912   0.021   4.182
  127        1.282   2.868   0.025   4.175
  128        1.278   2.882   0.024   4.184
  129        1.280   2.876   0.024   4.181
  130        1.279   2.874   0.024   4.176
  131        1.245   2.923   0.022   4.190
  132        1.276   2.887   0.023   4.186
  133        1.280   2.869   0.024   4.173
  134        1.277   2.885   0.023   4.185
  135        1.278   2.867   0.022   4.167
  136        1.251   2.902   0.019   4.172
  137        1.281   2.870   0.025   4.176
  138        1.276   2.886   0.023   4.185
  139        1.276   2.879   0.023   4.178
  140        1.281   2.875   0.024   4.180
  141        1.247   2.925   0.022   4.195
  142        1.273   2.889   0.023   4.185
  143        1.281   2.869   0.024   4.174
  144        1.276   2.879   0.023   4.178
  145        1.280   2.880   0.024   4.184
  146        0.162   0.002   0.000   0.165
  147        0.162   0.002   0.000   0.164
  148        0.165   0.002   0.000   0.167
  149        0.164   0.002   0.000   0.166
  150        0.164   0.002   0.000   0.167
  151        0.165   0.002   0.000   0.167
  152        0.164   0.002   0.000   0.166
  153        0.164   0.002   0.000   0.166
  154        0.165   0.002   0.000   0.168
  155        0.165   0.002   0.000   0.167
  156        0.163   0.002   0.000   0.165
  157        0.161   0.002   0.000   0.164
  158        0.165   0.002   0.000   0.167
  159        0.165   0.002   0.000   0.167
  160        0.161   0.002   0.000   0.164
  161        0.163   0.002   0.000   0.166
  162        0.163   0.002   0.000   0.165
  163        0.163   0.002   0.000   0.166
  164        0.165   0.002   0.000   0.168
  165        0.164   0.002   0.000   0.166
  166        0.163   0.002   0.000   0.165
  167        0.161   0.002   0.000   0.163
  168        0.162   0.002   0.000   0.165
  169        0.165   0.002   0.000   0.167
  170        0.163   0.002   0.000   0.166
  171        0.164   0.002   0.000   0.166
  172        0.164   0.002   0.000   0.166
  173        0.164   0.002   0.000   0.166
  174        0.165   0.002   0.000   0.167
  175        0.164   0.002   0.000   0.166
  176        0.162   0.002   0.000   0.164
  177        0.164   0.002   0.000   0.166
  178        0.163   0.002   0.000   0.166
  179        0.167   0.002   0.000   0.169
  180        0.163   0.002   0.000   0.166
  181        0.164   0.002   0.000   0.166
  182        0.159   0.002   0.000   0.161
  183        0.163   0.002   0.000   0.166
  184        0.164   0.002   0.000   0.166
  185        0.162   0.002   0.000   0.164
  186        0.162   0.002   0.000   0.164
  187        0.162   0.002   0.000   0.164
  188        0.164   0.002   0.000   0.166
  189        0.164   0.002   0.000   0.166
  190        0.164   0.002   0.000   0.166
  191        0.165   0.002   0.000   0.168
  192        0.162   0.002   0.000   0.164
  193        0.165   0.002   0.000   0.168
  194        0.166   0.002   0.000   0.169
  195        0.165   0.002   0.000   0.168
  196        0.153   0.004   0.000   0.157
  197        0.164   0.002   0.000   0.166
--------------------------------------------------
tot         126.36  257.82    6.08  390.26
 

 total amount of memory used by VASP MPI-rank0   226655. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      25724. kBytes
   fftplans  :      24743. kBytes
   grid      :      63739. kBytes
   one-center:        605. kBytes
   wavefun   :      81844. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2219.633
                            User time (sec):     1687.699
                          System time (sec):      531.934
                         Elapsed time (sec):     2242.484
  
                   Maximum memory used (kb):      599908.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       668037
                          Major page faults:            0
                 Voluntary context switches:        39629