./Stage_1/unstrained 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  19:29:10
 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 1.22 111 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 1.22 111 1.40   3 1.50
   5  0.097  0.661  0.915- 146 1.09   6 1.39   3 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 1.42   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 1.40
  13  0.347  0.802  0.330- 149 1.09  14 1.39  12 1.40
  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- 121 1.39  22 1.39  18 1.39
  18  0.435  0.918  0.523- 152 1.09  17 1.39  19 1.39
  19  0.478  0.002  0.566- 153 1.09  18 1.39  20 1.40
  20  0.418  0.077  0.605-  19 1.40  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 1.49
  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 1.49
  33  0.688  0.636  0.932-  34 1.40  38 1.40 114 1.43
  34  0.762  0.631  0.004- 158 1.08  35 1.39  33 1.40
  35  0.836  0.703  0.006- 159 1.09  34 1.39  36 1.39
  36  0.833  0.782  0.939-  35 1.39  37 1.39 126 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 1.40
  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 1.40  40 1.40
  42  0.981  0.950  0.222-  41 1.40  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 1.47
  46  0.936  0.967  0.488-  52 1.39  47 1.40  45 1.47
  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 1.40  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-  56 1.41  60 1.41 116 1.43
  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 1.40
  58  0.830  0.178  0.097- 131 1.39  57 1.40  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 1.40  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-  72 1.40  74 1.40  75 1.49
  74  0.300  0.503  0.533- 177 1.09  68 1.40  73 1.40
  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 1.41 118 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 1.41
  83  0.111  0.271  0.747- 135 1.24  88 1.45  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 1.35  84 1.50
  86  0.963  0.320  0.604-  85 1.35 119 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 1.45
  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 1.39  90 1.40  92 1.48
  92  0.913  0.406  0.445- 143 1.22 119 1.44  91 1.48
  93  0.846  0.560  0.348- 186 1.09  94 1.39  91 1.39
  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 1.47
  96  0.756  0.607  0.539- 187 1.09  95 1.39  90 1.39
  97  0.693  0.762  0.448- 144 1.23 120 1.40  95 1.47
  98  0.750  0.718  0.291- 145 1.22 120 1.42  94 1.49
  99  0.640  0.868  0.308- 100 1.40 104 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 1.09 110 1.39 108 1.39
 110  0.455  0.105  0.052- 195 1.09 109 1.39 105 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 1.42
 113  0.459  0.160  0.656-  26 1.41  23 1.42  20 1.42
 114  0.624  0.552  0.918-  32 1.42  31 1.42  33 1.43
 115  0.994  0.966  0.326-  45 1.41  48 1.42  42 1.43
 116  0.912  0.078  0.809-  53 1.40  55 1.43  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  76 1.43  77 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  99 1.42  98 1.42
 121  0.281  0.824  0.499-  14 1.37  17 1.39
 122  0.904  0.362  0.899-   1 1.22
 123  0.930  0.667  0.748-   4 1.22
 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 1.08
 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 simple cubic cell.
 ALAT       =    13.4707392100
  
  Lattice vectors:
  
 A1 = (  13.4707392100,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  13.4707392100,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  13.4707392100)


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 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 :    2444.4113

  direct lattice vectors                    reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210  0.000000000     0.000000000  0.074234976  0.000000000
     0.000000000  0.000000000 13.470739210     0.000000000  0.000000000  0.074234976

  length of vectors
    13.470739210 13.470739210 13.470739210     0.074234976  0.074234976  0.074234976

  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  0.074234976  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.074234976     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.074234976  0.074234976  0.074234976

  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     =   1.074943  2.031348 15.721565  1.155502
  Thomas-Fermi vector in A             =   2.210786
 
 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 :     2444.41
      direct lattice vectors                 reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210  0.000000000     0.000000000  0.074234976  0.000000000
     0.000000000  0.000000000 13.470739210     0.000000000  0.000000000  0.074234976

  length of vectors
    13.470739210 13.470739210 13.470739210     0.074234976  0.074234976  0.074234976


 
 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  5.99171933 11.86718902
   0.29685293  6.68924431 12.46502648
   0.38449342  7.96367983 11.88703788
  12.77468524  8.08001677 10.85657604
   1.30759630  8.90636149 12.32485967
   2.11928903  8.48970007 13.37293733
   2.04546924  7.20559176  0.46093556
   1.13761794  6.25386329  0.01318206
   2.89767374  7.17246896  1.67678158
   3.01492494  9.31821452  0.74383523
   3.65981085  9.06625889  3.11001058
   4.59311701 10.09097951  3.25145684
   4.67749152 10.80283574  4.44917919
   3.82322546 10.46801243  5.49790480
   2.89482737  9.42778322  5.36421660
   2.81315846  8.72765583  4.17481405
   4.46542814 12.27002002  7.01650245
   5.85352585 12.37210182  7.04730936
   6.43538028  0.03126154  7.61993970
   5.62536951  1.03882380  8.14626614
   4.23256162  0.94366556  8.07082905
   3.65800510 13.29235093  7.50210590
   7.18153504  2.06214104  9.84169957
   7.29914617  3.43136826 10.41421946
   6.33814094  4.24487738  9.80580396
   5.65280981  3.44869783  8.76532904
   6.13258393  5.57501468 10.15986334
   7.00671569  6.05770359 11.12542519
   7.98763687  5.25171478 11.70885071
   8.15870852  3.90775866 11.39772203
   8.84091552  6.10533438 12.56283887
   7.19903326  7.45025069 11.61068324
   9.26140814  8.56329126 12.55476585
  10.26621362  8.50360498  0.05636966
  11.25680692  9.47612365  0.08510746
  11.22548813 10.53096497 12.64710386
  10.18868695 10.63594351 11.72044134
   9.20802657  9.65085584 11.66817339
  12.58082379 11.97290482  0.42459272
   0.44958781 12.10537836  0.79951316
   0.76811421 12.50277688  2.10376050
  13.20824354 12.80131783  2.99612288
  11.87398190 12.77594785  2.56659085
  11.55496759 12.34797384  1.29434110
  12.55744235 12.31817899  5.29059915
  12.61066067 13.03243692  6.57084891
   0.19311652  0.48252821  6.50555179
   0.67483783  0.53567135  5.08031754
   0.61227419  1.17342599  7.63951996
  13.31585144  0.96687632  8.78926385
  12.15272140  0.20221344  8.76505343
  11.78704674 12.89052591  7.67608831
  11.45874287  0.30716464 10.06024575
   0.04728229  1.49321528 10.20317595
  11.92442120  1.47420523 12.21789069
  10.57499327  1.48702709 12.61600747
  10.21070569  1.93088727  0.41533872
  11.18267650  2.39532172  1.30266251
  12.52741689  2.36334663  0.92721186
  12.89972441  1.89423743 13.14163221
   9.78822518  3.38492950  3.06364092
   8.84048297  4.02927187  2.26116447
   7.77335162  4.71052164  2.85309246
   7.64395628  4.75248057  4.23975675
   8.58806974  4.09170780  5.03888168
   9.64904658  3.40666629  4.45946545
   5.40973005  5.37812097  5.40599206
   5.13503919  6.51901256  6.35426475
   6.24481095  7.37251105  6.34454345
   7.18741353  6.88409640  5.31521221
   6.39233279  8.45202242  7.21232322
   5.32319928  8.65972923  8.07213801
   4.16913950  7.87472904  8.03306249
   4.04282411  6.77172942  7.18530401
   3.16714577  8.49952900  8.94244866
   5.12582224  9.75900890  9.04770968
   3.06287215 10.78999529 10.01709883
   1.69902392 10.94407037  9.74562747
   1.02967596 12.11320836 10.09716594
   1.73322788 13.19317207 10.63735754
   3.06319989 12.99658805 11.02450928
   3.72087964 11.79972055 10.74122071
   1.49179452  3.64633836 10.05645777
   0.09225988  3.06792529 10.20732210
  12.56743428  3.59420943  9.21884236
  12.96617691  4.30783800  8.14055791
   0.90449615  4.53237879  7.86402896
   1.85986751  4.18866816  8.75776334
  11.07764137  5.87173196  7.92908051
  10.87064582  6.99731082  7.01359021
  11.51626211  6.71159887  5.80154577
  12.30418909  5.46765087  5.98958099
  11.39230599  7.53730049  4.68680802
  10.63389462  8.68395729  4.90187416
  10.11100982  9.01623732  6.15366133
  10.18844192  8.18026143  7.25524059
   9.33510683 10.26439426  6.02884550
  10.10095850  9.66724811  3.92302882
   8.61652978 11.69579272  4.14608433
   7.82207825 11.58330410  3.00083185
   7.02691830 12.65368459  2.59011979
   7.02994086  0.36928550  3.33833408
   7.86964464  0.49539048  4.45039587
   8.66391849 12.90630985  4.84966858
   5.58261541  1.72967646  1.94374186
   4.39382833  2.45712614  2.04886347
   3.75254759  2.86836707  0.88328593
   4.27862872  2.55007465 13.09826896
   5.46324647  1.81813786 13.01780379
   6.13492636  1.41461594  0.70034548
  12.06147627  6.88478583 10.95117983
   3.39801916  8.49087055  1.83582642
   6.18641381  2.14905640  8.83306544
   8.40241440  7.44252320 12.36163681
  13.38888359 13.01549450  4.39476926
  12.28272993  1.05335402 10.90322871
   6.71999410  5.63168190  4.89651887
   3.76799355  9.66691417  9.48125734
  12.04685702  5.03683117  7.33593948
   9.31070095 10.57769415  4.66618391
   3.78386477 11.09560407  6.71818148
  12.17561277  4.86999458 12.11307257
  12.53088425  8.98681319 10.07298866
   3.09913349  6.24039740  2.44023343
   3.32302701 10.49137379  0.60504283
  12.25522672 11.47539364 12.64034815
   7.76501148  1.04742918 10.18172676
   4.79669611  3.82512888  7.97629895
   9.75992814  5.74385463 13.28003126
   6.48500864  8.41949691 11.40159635
  10.93588030  2.76965120  2.61571083
  11.94757579 11.28493706  5.04961611
   1.50288781  1.27271490  4.57719365
  10.35003853 13.31369706 10.31122704
   2.25370680  3.71984239 11.02690720
   1.23347504  1.01202821 10.84063490
   4.71059721  4.42900259  5.11842694
   8.18199552  7.44277093  4.87355018
   2.02789451  8.09953385  9.15334183
   5.93928610 10.59784032  9.38857031
   6.20105422  1.44082474  3.14706023
  10.52359634  5.66549130  9.00764892
  13.05650334  4.90574579  5.21323629
   8.77913830 10.88226312  6.93374443
  10.24216606  9.68591047  2.71521877
   1.34974274  9.91419680 11.91771506
   1.04211053  5.26728669  0.46651999
   5.22888808 10.36221028  2.41143582
   5.38473604 11.62480475  4.54437273
   2.21678485  9.21017663  6.18982393
   2.07313424  7.93630123  4.05897283
   6.49694722 11.56629998  6.70104737
   7.51922465  0.08813527  7.70619810
   3.60865882  1.72597039  8.49652866
   2.58066562 13.14921476  7.49494754
   5.36955425  6.19316952  9.68913846
   8.93786281  3.29966148 11.85770790
  10.28897997  7.69382940  0.77761728
  12.03259770  9.43124655  0.84809915
  10.14413599 11.48546706 11.04183817
   8.40450182  9.74075861 10.93819700
   1.24668768 11.84665867  0.10271156
   1.81023633 12.53621718  2.42270059
  11.07642362 13.06754988  3.24959680
  10.51539185 12.27780126  0.97741003
   1.47576205  1.83591870  7.60854871
  10.92412802 12.22248340  7.70729597
   9.80840960  1.11517016 11.93892474
   9.16330169  1.89177835  0.71200131
  13.28605214  2.68214568  1.64338533
   0.48647258  1.85705873 12.88591421
   8.97141384  4.06759882  1.18318190
   7.05622079  5.24572367  2.22872383
   8.49854213  4.13961191  6.12658918
  10.39785143  2.90202533  5.07191800
   7.26621197  9.10298107  7.22053188
   3.14809734  6.15359519  7.16738106
   1.12422762 10.14304593  9.28799386
  13.43120731 12.13555349  9.93700357
   3.59162587  0.32800199 11.54011610
   4.76069165 11.68149865 11.03310819
  13.22925169  3.36674185 11.21656875
  11.51042457  3.42694339  9.42174766
   1.17891882  5.01049116  6.92319104
   2.91257211  4.40481210  8.57956041
  11.82789379  7.28842643  3.71887586
   9.73711787  8.42552615  8.21665883
   7.80178067 10.64479312  2.44746466
   6.37133675 12.53900751  1.72803882
   7.85469280  1.43119087  5.00455783
   9.29478136 13.00111556  5.73100395
   4.00477479  2.70374332  3.03765492
   2.83211152  3.44900483  0.96009191
   5.88195921  1.54118916 12.04994788
   7.07144246  0.86388336  0.62324113
  11.27683198  6.63278602 10.34205590
   3.76067651  2.87672431 12.19886084
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   44299

 maximum and minimum number of plane-waves per node :     44299    44299

 maximum number of plane-waves:     44299
 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   226726. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      25709. kBytes
   fftplans  :      24743. kBytes
   grid      :      63739. kBytes
   one-center:        605. kBytes
   wavefun   :      81930. 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         2567
 Maximum index for augmentation-charges          457 (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) : 0.3936897E+04  (-0.2893577E+05)
 number of electron     692.0000000 magnetization 
 augmentation part      692.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -20333.53003633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2458.35658820
  PAW double counting   =     22761.45876686   -22881.43165815
  entropy T*S    EENTRO =         0.00834901
  eigenvalues    EBANDS =     -2527.97324780
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      3936.89735430 eV

  energy without entropy =     3936.88900529  energy(sigma->0) =     3936.89457130


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




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



 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.4989620E+04  (-0.4802991E+04)
 number of electron     692.0000000 magnetization 
 augmentation part      692.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -20333.53003633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2458.35658820
  PAW double counting   =     22761.45876686   -22881.43165815
  entropy T*S    EENTRO =         0.03570910
  eigenvalues    EBANDS =     -7517.62018356
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1052.72222137 eV

  energy without entropy =    -1052.75793047  energy(sigma->0) =    -1052.73412441


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




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



 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.4738553E+03  (-0.4687407E+03)
 number of electron     692.0000000 magnetization 
 augmentation part      692.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -20333.53003633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2458.35658820
  PAW double counting   =     22761.45876686   -22881.43165815
  entropy T*S    EENTRO =         0.06334189
  eigenvalues    EBANDS =     -7991.50315997
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1526.57756499 eV

  energy without entropy =    -1526.64090688  energy(sigma->0) =    -1526.59867896


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




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



 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1214380E+02  (-0.1209131E+02)
 number of electron     692.0000000 magnetization 
 augmentation part      692.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -20333.53003633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2458.35658820
  PAW double counting   =     22761.45876686   -22881.43165815
  entropy T*S    EENTRO =         0.06406235
  eigenvalues    EBANDS =     -8003.64767997
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1538.72136454 eV

  energy without entropy =    -1538.78542689  energy(sigma->0) =    -1538.74271866


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




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



 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.3877954E+00  (-0.3871627E+00)
 number of electron     692.0000044 magnetization 
 augmentation part       33.0567778 magnetization 

 Broyden mixing:
  rms(total) = 0.62719E+01    rms(broyden)= 0.62648E+01
  rms(prec ) = 0.72552E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -20333.53003633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2458.35658820
  PAW double counting   =     22761.45876686   -22881.43165815
  entropy T*S    EENTRO =         0.06408936
  eigenvalues    EBANDS =     -8004.03550242
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1539.10915998 eV

  energy without entropy =    -1539.17324934  energy(sigma->0) =    -1539.13052310


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




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



 eigenvalue-minimisations  :  1000
 total energy-change (2. order) : 0.9071901E+02  (-0.1735773E+02)
 number of electron     692.0000049 magnetization 
 augmentation part       29.8590586 magnetization 

 Broyden mixing:
  rms(total) = 0.34147E+01    rms(broyden)= 0.34131E+01
  rms(prec ) = 0.37886E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3842
  1.3842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -21282.61874870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2515.47573022
  PAW double counting   =     36242.23956893   -36376.65454247
  entropy T*S    EENTRO =         0.05642740
  eigenvalues    EBANDS =     -7006.89717393
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1448.39014604 eV

  energy without entropy =    -1448.44657344  energy(sigma->0) =    -1448.40895517


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




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



 eigenvalue-minimisations  :  1064
 total energy-change (2. order) : 0.1799782E+02  (-0.4837519E+01)
 number of electron     692.0000045 magnetization 
 augmentation part       29.9740078 magnetization 

 Broyden mixing:
  rms(total) = 0.15952E+01    rms(broyden)= 0.15948E+01
  rms(prec ) = 0.17143E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5408
  0.9730  2.1087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -21816.09816357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2545.82521957
  PAW double counting   =     50561.57958209   -50699.52303073
  entropy T*S    EENTRO =         0.05377685
  eigenvalues    EBANDS =     -6482.23830252
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1430.39232578 eV

  energy without entropy =    -1430.44610263  energy(sigma->0) =    -1430.41025140


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




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



 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.1800761E+01  (-0.1058636E+01)
 number of electron     692.0000043 magnetization 
 augmentation part       29.6195857 magnetization 

 Broyden mixing:
  rms(total) = 0.58299E+00    rms(broyden)= 0.58269E+00
  rms(prec ) = 0.62920E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5589
  2.3693  0.9592  1.3482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -22093.72533470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2563.75366174
  PAW double counting   =     61506.66402501   -61646.87695735
  entropy T*S    EENTRO =         0.05154586
  eigenvalues    EBANDS =     -6218.46709741
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.59156434 eV

  energy without entropy =    -1428.64311019  energy(sigma->0) =    -1428.60874629


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




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



 eigenvalue-minimisations  :  1064
 total energy-change (2. order) : 0.5111249E-01  (-0.1299145E+00)
 number of electron     692.0000043 magnetization 
 augmentation part       29.4106108 magnetization 

 Broyden mixing:
  rms(total) = 0.19760E+00    rms(broyden)= 0.19730E+00
  rms(prec ) = 0.23309E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4796
  2.3652  0.9293  0.9293  1.6947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -22137.12941852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.17178158
  PAW double counting   =     65281.28071856   -65420.88041596
  entropy T*S    EENTRO =         0.05597583
  eigenvalues    EBANDS =     -6179.04768585
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.54045184 eV

  energy without entropy =    -1428.59642767  energy(sigma->0) =    -1428.55911045


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




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



 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.2936137E-02  (-0.3437030E-01)
 number of electron     692.0000043 magnetization 
 augmentation part       29.5057016 magnetization 

 Broyden mixing:
  rms(total) = 0.69918E-01    rms(broyden)= 0.69780E-01
  rms(prec ) = 0.97561E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3877
  2.3111  1.7511  0.9273  0.9744  0.9744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -22132.91776302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2566.76190973
  PAW double counting   =     65819.65870306   -65958.63580895
  entropy T*S    EENTRO =         0.05194789
  eigenvalues    EBANDS =     -6183.46509694
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.53751571 eV

  energy without entropy =    -1428.58946359  energy(sigma->0) =    -1428.55483167


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




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



 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.6633872E-02  (-0.7985109E-02)
 number of electron     692.0000043 magnetization 
 augmentation part       29.5279675 magnetization 

 Broyden mixing:
  rms(total) = 0.39964E-01    rms(broyden)= 0.39884E-01
  rms(prec ) = 0.63173E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3212
  2.2657  1.8343  1.2036  0.9076  0.9076  0.8087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -22136.64823321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2566.82137565
  PAW double counting   =     65818.22893977   -65957.12864615
  entropy T*S    EENTRO =         0.05356762
  eigenvalues    EBANDS =     -6179.87974578
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.54414958 eV

  energy without entropy =    -1428.59771720  energy(sigma->0) =    -1428.56200545


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




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



 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.9153152E-03  (-0.1108805E-02)
 number of electron     692.0000043 magnetization 
 augmentation part       29.5171782 magnetization 

 Broyden mixing:
  rms(total) = 0.23131E-01    rms(broyden)= 0.23107E-01
  rms(prec ) = 0.40348E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3796
  2.2905  2.2905  1.2520  1.2520  0.9562  0.9562  0.6593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -22142.66575865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.06752737
  PAW double counting   =     65797.40744645   -65936.29480095
  entropy T*S    EENTRO =         0.05188496
  eigenvalues    EBANDS =     -6174.11995658
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.54506489 eV

  energy without entropy =    -1428.59694985  energy(sigma->0) =    -1428.56235988


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




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



 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.9264424E-03  (-0.6231259E-03)
 number of electron     692.0000043 magnetization 
 augmentation part       29.5140399 magnetization 

 Broyden mixing:
  rms(total) = 0.11110E-01    rms(broyden)= 0.11097E-01
  rms(prec ) = 0.20648E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4202
  2.5346  2.5346  1.5338  0.9751  0.9751  1.0832  1.0832  0.6422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -22149.78836331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.32442065
  PAW double counting   =     65787.89602976   -65926.73275156
  entropy T*S    EENTRO =         0.05184949
  eigenvalues    EBANDS =     -6167.30391600
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.54413845 eV

  energy without entropy =    -1428.59598794  energy(sigma->0) =    -1428.56142161


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




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



 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.1653132E-02  (-0.3287284E-03)
 number of electron     692.0000043 magnetization 
 augmentation part       29.5130690 magnetization 

 Broyden mixing:
  rms(total) = 0.67538E-02    rms(broyden)= 0.67444E-02
  rms(prec ) = 0.10722E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4520
  2.9558  2.5433  1.6157  1.1881  1.1881  0.9818  0.9818  0.9717  0.6417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -22153.91394677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.46908259
  PAW double counting   =     65759.46225620   -65898.29435305
  entropy T*S    EENTRO =         0.05129286
  eigenvalues    EBANDS =     -6163.32540967
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.54248532 eV

  energy without entropy =    -1428.59377818  energy(sigma->0) =    -1428.55958294


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




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



 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.5182726E-03  (-0.1417631E-03)
 number of electron     692.0000043 magnetization 
 augmentation part       29.5132795 magnetization 

 Broyden mixing:
  rms(total) = 0.41699E-02    rms(broyden)= 0.41625E-02
  rms(prec ) = 0.63646E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4653
  3.4170  2.4275  1.7810  1.3543  1.0231  1.0231  1.0567  0.9632  0.9632  0.6440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -22154.90990511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.49305224
  PAW double counting   =     65736.48759458   -65875.32194377
  entropy T*S    EENTRO =         0.05092058
  eigenvalues    EBANDS =     -6162.35027808
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.54196705 eV

  energy without entropy =    -1428.59288762  energy(sigma->0) =    -1428.55894057


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




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



 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.1742221E-03  (-0.2276009E-04)
 number of electron     692.0000043 magnetization 
 augmentation part       29.5123536 magnetization 

 Broyden mixing:
  rms(total) = 0.24870E-02    rms(broyden)= 0.24846E-02
  rms(prec ) = 0.40506E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4903
  3.7405  2.3588  2.1102  1.4405  1.0864  1.0864  1.0083  1.0083  0.9549  0.9549
  0.6447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -22155.46575368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.50992122
  PAW double counting   =     65734.79450691   -65873.63031706
  entropy T*S    EENTRO =         0.05074581
  eigenvalues    EBANDS =     -6161.80948855
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.54179282 eV

  energy without entropy =    -1428.59253863  energy(sigma->0) =    -1428.55870809


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




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



 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.7573618E-04  (-0.3791839E-05)
 number of electron     692.0000043 magnetization 
 augmentation part       29.5122658 magnetization 

 Broyden mixing:
  rms(total) = 0.12595E-02    rms(broyden)= 0.12580E-02
  rms(prec ) = 0.24374E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5506
  4.0986  2.4930  2.4930  1.5126  1.5126  0.9705  0.9705  0.6452  0.9419  0.9419
  1.0139  1.0139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -22155.49939337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.50313483
  PAW double counting   =     65733.34135326   -65872.17786458
  entropy T*S    EENTRO =         0.05043342
  eigenvalues    EBANDS =     -6161.76797317
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.54171709 eV

  energy without entropy =    -1428.59215051  energy(sigma->0) =    -1428.55852823


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




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



 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.3514256E-04  (-0.2322997E-05)
 number of electron     692.0000043 magnetization 
 augmentation part       29.5123203 magnetization 

 Broyden mixing:
  rms(total) = 0.73776E-03    rms(broyden)= 0.73638E-03
  rms(prec ) = 0.15254E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5953
  4.5715  2.8106  2.4330  1.7597  1.4339  1.1334  1.1334  0.9667  0.9667  0.6455
  0.9581  0.9581  0.9684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -22155.42257719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.49282105
  PAW double counting   =     65733.95388152   -65872.79003586
  entropy T*S    EENTRO =         0.05012678
  eigenvalues    EBANDS =     -6161.83449075
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.54168195 eV

  energy without entropy =    -1428.59180873  energy(sigma->0) =    -1428.55839087


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




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



 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.1411282E-04  (-0.3913586E-05)
 number of electron     692.0000043 magnetization 
 augmentation part       29.5126061 magnetization 

 Broyden mixing:
  rms(total) = 0.58866E-03    rms(broyden)= 0.58720E-03
  rms(prec ) = 0.10980E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5580
  4.6679  2.9251  2.4566  1.7856  1.4082  1.1679  1.1679  0.9617  0.9617  0.6454
  0.9512  0.9512  0.8808  0.8808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -22155.30034068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.48438593
  PAW double counting   =     65734.77299428   -65873.60846280
  entropy T*S    EENTRO =         0.04982006
  eigenvalues    EBANDS =     -6161.94865714
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.54166783 eV

  energy without entropy =    -1428.59148789  energy(sigma->0) =    -1428.55827452


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




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



 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.4941016E-05  (-0.2078086E-05)
 number of electron     692.0000043 magnetization 
 augmentation part       29.5126061 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       900.29345529
  Ewald energy   TEWEN  =     -6724.49831226
  -Hartree energ DENC   =    -22155.31230271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.48535914
  PAW double counting   =     65736.36672488   -65875.20252998
  entropy T*S    EENTRO =         0.04965784
  eigenvalues    EBANDS =     -6161.93716458
  atomic energy  EATOM  =     30284.21344948
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.54166289 eV

  energy without entropy =    -1428.59132073  energy(sigma->0) =    -1428.55821551


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




 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 -57.1282       2 -55.2117       3 -55.2313       4 -57.1502       5 -55.0729
       6 -55.2778       7 -55.2938       8 -55.1782       9 -57.2150      10 -57.2367
      11 -55.3248      12 -54.4083      13 -54.2906      14 -55.8397      15 -54.3444
      16 -54.4605      17 -55.6578      18 -54.2386      19 -54.3392      20 -55.3845
      21 -54.3926      22 -54.2297      23 -57.4068      24 -55.5174      25 -55.5138
      26 -57.4503      27 -55.4171      28 -55.5236      29 -55.4886      30 -55.3368
      31 -57.3849      32 -57.4339      33 -55.3086      34 -54.1101      35 -54.0632
      36 -55.4208      37 -53.8688      38 -54.1315      39 -55.5658      40 -54.1314
      41 -54.2985      42 -55.2474      43 -54.2596      44 -54.1188      45 -57.2955
      46 -55.3208      47 -55.4014      48 -57.2875      49 -55.2677      50 -55.4717
      51 -55.2424      52 -55.1894      53 -56.9311      54 -57.4814      55 -55.3628
      56 -54.1956      57 -54.2828      58 -55.6894      59 -54.1674      60 -54.2626
      61 -55.9711      62 -54.3756      63 -54.5518      64 -55.3957      65 -54.6588
      66 -54.5025      67 -57.2033      68 -55.3765      69 -55.3785      70 -57.2687
      71 -55.2184      72 -55.3221      73 -55.3678      74 -55.2988      75 -57.3080
      76 -57.1585      77 -55.2929      78 -54.1541      79 -54.2084      80 -55.7348
      81 -54.1202      82 -54.1728      83 -56.4356      84 -55.0129      85 -55.0115
      86 -56.0263      87 -55.1681      88 -54.6065      89 -57.8551      90 -55.5855
      91 -55.5913      92 -57.7029      93 -55.3992      94 -55.4274      95 -55.4086
      96 -55.3879      97 -57.3348      98 -57.2801      99 -55.4376     100 -54.5328
     101 -54.4224     102 -55.8514     103 -54.3028     104 -54.5103     105 -55.4523
     106 -53.7796     107 -53.8410     108 -53.6440     109 -53.9723     110 -54.0377
     111 -70.2543     112 -70.5891     113 -70.8918     114 -70.8542     115 -70.6765
     116 -70.5515     117 -70.5813     118 -70.6765     119 -71.1724     120 -70.7851
     121 -77.2342     122 -75.8232     123 -75.7939     124 -75.9175     125 -75.9752
     126 -76.8504     127 -76.0789     128 -76.1722     129 -76.1279     130 -76.1380
     131 -77.2912     132 -76.0755     133 -75.9220     134 -75.5147     135 -75.7408
     136 -77.1757     137 -75.8332     138 -76.0040     139 -75.9949     140 -75.8656
     141 -77.1185     142 -76.6771     143 -76.4271     144 -76.0501     145 -75.9705
     146 -37.9336     147 -38.0881     148 -37.5947     149 -37.6051     150 -37.7274
     151 -37.7399     152 -37.4616     153 -37.4879     154 -37.7306     155 -37.6322
     156 -38.3892     157 -38.1981     158 -37.2686     159 -37.3995     160 -36.9431
     161 -37.2668     162 -37.3225     163 -37.4101     164 -37.5652     165 -37.4300
     166 -38.2727     167 -38.1016     168 -37.2386     169 -37.7086     170 -37.4001
     171 -37.4266     172 -37.6109     173 -37.7101     174 -38.0216     175 -37.8581
     176 -38.1592     177 -38.2485     178 -37.2511     179 -37.6627     180 -37.3568
     181 -37.1862     182 -37.8551     183 -38.0944     184 -38.1679     185 -37.7280
     186 -38.3178     187 -38.3531     188 -37.6899     189 -37.7344     190 -37.5905
     191 -37.8053     192 -36.8751     193 -37.0324     194 -37.3277     195 -37.5675
     196 -39.8380     197 -36.8093
 
 
 
 E-fermi :  -0.3790     XC(G=0):  -7.3705     alpha+bet : -6.2188


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9702      2.00000
      2     -22.6544      2.00000
      3     -22.6326      2.00000
      4     -22.6086      2.00000
      5     -22.6061      2.00000
      6     -22.5576      2.00000
      7     -22.5447      2.00000
      8     -22.5195      2.00000
      9     -22.4455      2.00000
     10     -22.4253      2.00000
     11     -22.3821      2.00000
     12     -22.3685      2.00000
     13     -22.3287      2.00000
     14     -22.2739      2.00000
     15     -22.2037      2.00000
     16     -22.0823      2.00000
     17     -22.0686      2.00000
     18     -21.9616      2.00000
     19     -21.9110      2.00000
     20     -21.8657      2.00000
     21     -21.8599      2.00000
     22     -21.8418      2.00000
     23     -21.7812      2.00000
     24     -21.7186      2.00000
     25     -21.4778      2.00000
     26     -20.2606      2.00000
     27     -19.9322      2.00000
     28     -19.8689      2.00000
     29     -19.8602      2.00000
     30     -19.7561      2.00000
     31     -19.7179      2.00000
     32     -19.7021      2.00000
     33     -19.6775      2.00000
     34     -19.6308      2.00000
     35     -19.3638      2.00000
     36     -18.1470      2.00000
     37     -18.0827      2.00000
     38     -17.9556      2.00000
     39     -17.9123      2.00000
     40     -17.7266      2.00000
     41     -17.2659      2.00000
     42     -17.1134      2.00000
     43     -17.0931      2.00000
     44     -16.9586      2.00000
     45     -16.8830      2.00000
     46     -16.8242      2.00000
     47     -16.7452      2.00000
     48     -16.6703      2.00000
     49     -16.5721      2.00000
     50     -16.3877      2.00000
     51     -16.0038      2.00000
     52     -15.9337      2.00000
     53     -15.8404      2.00000
     54     -15.7341      2.00000
     55     -15.5967      2.00000
     56     -15.3429      2.00000
     57     -15.2574      2.00000
     58     -15.2323      2.00000
     59     -15.0494      2.00000
     60     -14.9840      2.00000
     61     -14.9679      2.00000
     62     -14.7621      2.00000
     63     -14.7329      2.00000
     64     -14.7001      2.00000
     65     -14.4025      2.00000
     66     -14.3193      2.00000
     67     -14.2743      2.00000
     68     -14.1944      2.00000
     69     -14.1761      2.00000
     70     -14.1540      2.00000
     71     -14.0625      2.00000
     72     -14.0139      2.00000
     73     -13.9696      2.00000
     74     -13.9503      2.00000
     75     -13.9064      2.00000
     76     -13.8486      2.00000
     77     -13.6919      2.00000
     78     -13.6290      2.00000
     79     -13.4709      2.00000
     80     -13.3655      2.00000
     81     -13.0224      2.00000
     82     -12.8976      2.00000
     83     -12.8672      2.00000
     84     -12.7660      2.00000
     85     -12.6401      2.00000
     86     -12.5417      2.00000
     87     -12.5292      2.00000
     88     -12.4858      2.00000
     89     -12.4252      2.00000
     90     -12.2649      2.00000
     91     -12.1537      2.00000
     92     -11.9842      2.00000
     93     -11.9476      2.00000
     94     -11.7175      2.00000
     95     -11.6823      2.00000
     96     -11.5984      2.00000
     97     -11.4434      2.00000
     98     -11.4260      2.00000
     99     -11.3043      2.00000
    100     -11.1881      2.00000
    101     -11.1518      2.00000
    102     -11.0507      2.00000
    103     -11.0235      2.00000
    104     -10.9741      2.00000
    105     -10.9489      2.00000
    106     -10.8790      2.00000
    107     -10.8145      2.00000
    108     -10.6701      2.00000
    109     -10.6286      2.00000
    110     -10.5488      2.00000
    111     -10.5260      2.00000
    112     -10.5098      2.00000
    113     -10.3977      2.00000
    114     -10.3562      2.00000
    115     -10.3100      2.00000
    116     -10.2495      2.00000
    117     -10.2454      2.00000
    118     -10.1808      2.00000
    119     -10.1653      2.00000
    120     -10.0800      2.00000
    121     -10.0360      2.00000
    122      -9.9837      2.00000
    123      -9.8984      2.00000
    124      -9.7798      2.00000
    125      -9.6903      2.00000
    126      -9.5489      2.00000
    127      -9.4499      2.00000
    128      -9.3970      2.00000
    129      -9.3061      2.00000
    130      -9.1976      2.00000
    131      -9.1540      2.00000
    132      -9.0972      2.00000
    133      -9.0700      2.00000
    134      -9.0231      2.00000
    135      -8.9283      2.00000
    136      -8.8409      2.00000
    137      -8.7969      2.00000
    138      -8.7793      2.00000
    139      -8.7670      2.00000
    140      -8.6861      2.00000
    141      -8.6715      2.00000
    142      -8.4448      2.00000
    143      -8.3795      2.00000
    144      -8.3253      2.00000
    145      -8.2633      2.00000
    146      -8.1214      2.00000
    147      -8.0849      2.00000
    148      -8.0587      2.00000
    149      -7.9940      2.00000
    150      -7.8826      2.00000
    151      -7.8409      2.00000
    152      -7.8221      2.00000
    153      -7.7744      2.00000
    154      -7.7646      2.00000
    155      -7.6895      2.00000
    156      -7.6458      2.00000
    157      -7.6050      2.00000
    158      -7.5524      2.00000
    159      -7.5074      2.00000
    160      -7.3997      2.00000
    161      -7.3699      2.00000
    162      -7.3223      2.00000
    163      -7.2767      2.00000
    164      -7.1944      2.00000
    165      -7.1740      2.00000
    166      -7.1369      2.00000
    167      -7.1190      2.00000
    168      -7.1016      2.00000
    169      -7.0953      2.00000
    170      -7.0811      2.00000
    171      -7.0323      2.00000
    172      -7.0093      2.00000
    173      -6.9978      2.00000
    174      -6.9821      2.00000
    175      -6.9409      2.00000
    176      -6.9131      2.00000
    177      -6.8897      2.00000
    178      -6.8664      2.00000
    179      -6.8319      2.00000
    180      -6.7996      2.00000
    181      -6.7897      2.00000
    182      -6.7719      2.00000
    183      -6.7252      2.00000
    184      -6.7166      2.00000
    185      -6.6667      2.00000
    186      -6.6637      2.00000
    187      -6.6372      2.00000
    188      -6.6160      2.00000
    189      -6.5673      2.00000
    190      -6.5507      2.00000
    191      -6.4997      2.00000
    192      -6.4541      2.00000
    193      -6.4363      2.00000
    194      -6.4180      2.00000
    195      -6.3763      2.00000
    196      -6.3568      2.00000
    197      -6.3532      2.00000
    198      -6.3318      2.00000
    199      -6.3125      2.00000
    200      -6.2698      2.00000
    201      -6.2463      2.00000
    202      -6.2059      2.00000
    203      -6.1738      2.00000
    204      -6.1591      2.00000
    205      -6.1252      2.00000
    206      -6.1036      2.00000
    207      -6.0840      2.00000
    208      -6.0728      2.00000
    209      -6.0265      2.00000
    210      -6.0072      2.00000
    211      -5.9824      2.00000
    212      -5.9723      2.00000
    213      -5.9276      2.00000
    214      -5.9205      2.00000
    215      -5.8939      2.00000
    216      -5.8824      2.00000
    217      -5.8689      2.00000
    218      -5.8444      2.00000
    219      -5.8289      2.00000
    220      -5.8036      2.00000
    221      -5.7753      2.00000
    222      -5.7462      2.00000
    223      -5.7326      2.00000
    224      -5.6897      2.00000
    225      -5.6698      2.00000
    226      -5.6584      2.00000
    227      -5.6138      2.00000
    228      -5.5935      2.00000
    229      -5.5521      2.00000
    230      -5.5282      2.00000
    231      -5.5089      2.00000
    232      -5.4974      2.00000
    233      -5.4926      2.00000
    234      -5.4391      2.00000
    235      -5.4268      2.00000
    236      -5.3759      2.00000
    237      -5.3547      2.00000
    238      -5.3326      2.00000
    239      -5.3042      2.00000
    240      -5.2833      2.00000
    241      -5.2590      2.00000
    242      -5.2311      2.00000
    243      -5.2168      2.00000
    244      -5.1844      2.00000
    245      -5.1660      2.00000
    246      -5.1552      2.00000
    247      -5.0938      2.00000
    248      -5.0791      2.00000
    249      -5.0692      2.00000
    250      -5.0519      2.00000
    251      -5.0331      2.00000
    252      -4.9869      2.00000
    253      -4.9550      2.00000
    254      -4.9421      2.00000
    255      -4.9136      2.00000
    256      -4.8944      2.00000
    257      -4.8292      2.00000
    258      -4.8170      2.00000
    259      -4.7925      2.00000
    260      -4.7599      2.00000
    261      -4.7433      2.00000
    262      -4.7124      2.00000
    263      -4.6697      2.00000
    264      -4.6160      2.00000
    265      -4.6031      2.00000
    266      -4.5378      2.00000
    267      -4.4669      2.00000
    268      -4.3768      2.00000
    269      -4.3239      2.00000
    270      -4.2947      2.00000
    271      -4.2712      2.00000
    272      -4.1274      2.00000
    273      -4.1182      2.00000
    274      -4.0896      2.00000
    275      -4.0595      2.00000
    276      -3.9705      2.00000
    277      -3.9649      2.00000
    278      -3.8464      2.00000
    279      -3.7898      2.00000
    280      -3.6876      2.00000
    281      -3.5856      2.00000
    282      -3.5456      2.00000
    283      -3.4268      2.00000
    284      -3.4208      2.00000
    285      -3.4045      2.00000
    286      -3.3872      2.00000
    287      -3.2514      2.00000
    288      -3.1141      2.00000
    289      -3.0388      2.00000
    290      -2.9656      2.00000
    291      -2.9129      2.00000
    292      -2.8833      2.00000
    293      -2.8505      2.00000
    294      -2.8465      2.00000
    295      -2.8264      2.00000
    296      -2.7892      2.00000
    297      -2.7613      2.00000
    298      -2.7321      2.00000
    299      -2.7178      2.00000
    300      -2.6579      2.00000
    301      -2.6113      2.00000
    302      -2.6049      2.00000
    303      -2.5784      2.00000
    304      -2.5368      2.00000
    305      -2.4920      2.00000
    306      -2.4707      2.00000
    307      -2.4514      2.00000
    308      -2.3703      2.00000
    309      -2.3543      2.00000
    310      -2.3469      2.00000
    311      -2.3320      2.00000
    312      -2.2973      2.00000
    313      -2.2785      2.00000
    314      -2.2658      2.00000
    315      -2.2117      2.00000
    316      -2.1962      2.00000
    317      -2.1628      2.00000
    318      -2.0564      2.00000
    319      -1.9693      2.00000
    320      -1.9166      2.00000
    321      -1.8793      2.00000
    322      -1.8364      2.00000
    323      -1.8274      2.00000
    324      -1.7949      2.00000
    325      -1.7844      2.00000
    326      -1.7682      2.00000
    327      -1.7505      2.00000
    328      -1.7203      2.00000
    329      -1.6673      2.00000
    330      -1.6236      2.00000
    331      -1.6172      2.00000
    332      -1.5417      2.00000
    333      -1.5294      2.00000
    334      -1.4838      2.00000
    335      -1.4774      2.00000
    336      -1.4483      2.00000
    337      -1.4317      2.00000
    338      -1.3901      2.00000
    339      -1.3665      2.00000
    340      -1.2960      2.00000
    341      -1.1876      2.00000
    342      -0.8686      2.00291
    343      -0.6965      2.04727
    344      -0.6287      2.07075
    345      -0.5366      1.97379
    346      -0.5149      1.90527
    347       0.5092     -0.00000
    348       0.6110     -0.00000
    349       0.8108     -0.00000
    350       0.8705     -0.00000
    351       1.0453     -0.00000
    352       1.1740     -0.00000
    353       1.6262     -0.00000
    354       1.6451     -0.00000
    355       1.7962     -0.00000
    356       1.8190     -0.00000
    357       1.8677     -0.00000
    358       1.9351     -0.00000
    359       1.9542     -0.00000
    360       2.1391     -0.00000
    361       2.2014     -0.00000
    362       2.7054     -0.00000
    363       2.9392     -0.00000
    364       3.0392     -0.00000
    365       3.0513     -0.00000
    366       3.1015     -0.00000
    367       3.1921     -0.00000
    368       3.2204     -0.00000
    369       3.2472     -0.00000
    370       3.3302     -0.00000
    371       3.3411     -0.00000
    372       3.3835     -0.00000
    373       3.4084     -0.00000
    374       3.5038     -0.00000
    375       3.5733     -0.00000
    376       3.5771     -0.00000
    377       3.6163     -0.00000
    378       3.6342     -0.00000
    379       3.7162     -0.00000
    380       3.8014     -0.00000
    381       3.8393     -0.00000
    382       4.0134     -0.00000
    383       4.0982     -0.00000
    384       4.2007     -0.00000
    385       4.4269     -0.00000
    386       4.5889     -0.00000
    387       4.6236     -0.00000
    388       4.6582     -0.00000
    389       4.6786     -0.00000
    390       4.6952     -0.00000
    391       4.7516     -0.00000
    392       4.7842     -0.00000
    393       4.8254     -0.00000
    394       4.8488     -0.00000
    395       4.8972     -0.00000
    396       4.9650      0.00000
    397       4.9830      0.00000
    398       5.0126      0.00000
    399       5.0347      0.00000
    400       5.0585      0.00000
    401       5.0748      0.00000
    402       5.1214      0.00000
    403       5.1301      0.00000
    404       5.1629      0.00000
    405       5.2492      0.00000
    406       5.2768      0.00000
    407       5.4035      0.00000
    408       5.4491      0.00000
    409       5.4994      0.00000
    410       5.5638      0.00000
    411       5.6360      0.00000
    412       5.7007      0.00000
    413       5.7371      0.00000
    414       5.8332      0.00000
    415       5.9081      0.00000
    416       5.9797      0.00000
    417       6.0186      0.00000
    418       6.1156      0.00000
    419       6.1807      0.00000
    420       6.2066      0.00000
    421       6.2482      0.00000
    422       6.3086      0.00000
    423       6.3577      0.00000
    424       6.3920      0.00000
    425       6.4016      0.00000
    426       6.4620      0.00000
    427       6.5456      0.00000
    428       6.5977      0.00000
    429       6.6281      0.00000
    430       6.7040      0.00000
    431       6.7331      0.00000
    432       6.7512      0.00000
    433       6.7649      0.00000
    434       6.8141      0.00000
    435       6.8243      0.00000
    436       6.8822      0.00000
    437       6.9160      0.00000
    438       6.9478      0.00000
    439       6.9678      0.00000
    440       7.0293      0.00000
    441       7.0362      0.00000
    442       7.0645      0.00000
    443       7.1120      0.00000
    444       7.1714      0.00000
    445       7.1825      0.00000
    446       7.2301      0.00000
    447       7.2475      0.00000
    448       7.3299      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
  9.121  -4.355  -0.450  -0.029  -0.314  -0.105  -0.003  -0.070
 -4.355   2.231   0.285   0.051   0.240   0.067   0.003   0.046
 -0.450   0.285   1.884  -0.200   0.248   0.204  -0.039   0.035
 -0.029   0.051  -0.200   1.398   0.208  -0.039   0.119   0.027
 -0.314   0.240   0.248   0.208   1.529   0.035   0.027   0.131
 -0.105   0.067   0.204  -0.039   0.035   0.026  -0.007   0.006
 -0.003   0.003  -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   900.29346   900.29346   900.29346
  Ewald   -3810.65225    77.99828 -2992.11057  -197.61759  2256.75477  1109.87437
  Hartree  5996.83851  9649.08577  6509.32416  -320.47305  1151.34910   202.99414
  E(xc)   -2772.67191 -2774.56030 -2772.34267     0.99425     5.78943     4.86601
  Local  -10820.65713-18453.50119-12210.13105   545.02332 -3336.89889 -1233.89534
  n-local -1260.18915 -1258.86884 -1258.01524    -8.12025    -0.03714    -5.14941
  augment   137.05810   139.32865   140.81067    -0.37363     2.29055     0.26597
  Kinetic 11610.78521 11704.96447 11664.22048   -17.58956   -80.60182   -74.77173
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -19.1951619    -15.2596904    -17.9507721      1.8434873     -1.3539888      4.1840047
  in kB      -12.5813741    -10.0018888    -11.7657450      1.2083046     -0.8874653      2.7423852
  external PRESSURE =     -11.4496693 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2444.41
      direct lattice vectors                 reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210  0.000000000     0.000000000  0.074234976  0.000000000
     0.000000000  0.000000000 13.470739210     0.000000000  0.000000000  0.074234976

  length of vectors
    13.470739210 13.470739210 13.470739210     0.074234976  0.074234976  0.074234976


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.485E+02 -.133E+02 -.764E+02   0.520E+02 0.144E+02 0.787E+02   -.355E+01 -.114E+01 -.226E+01   0.225E-02 0.172E-02 -.733E-03
   -.557E+02 0.701E+02 -.959E+02   0.562E+02 -.708E+02 0.965E+02   -.529E+00 0.641E+00 -.584E+00   0.220E-02 0.128E-02 -.362E-03
   -.520E+02 -.254E+02 -.186E+02   0.526E+02 0.265E+02 0.184E+02   -.616E+00 -.106E+01 0.225E+00   0.308E-02 -.224E-03 -.507E-03
   -.294E+02 -.332E+01 -.339E+01   0.330E+02 0.417E+01 0.603E+01   -.356E+01 -.843E+00 -.263E+01   0.332E-02 -.986E-03 -.417E-03
   -.545E+02 -.762E+02 -.495E+01   0.546E+02 0.796E+02 0.328E+01   -.174E+00 -.339E+01 0.166E+01   0.291E-02 -.338E-03 -.995E-03
   -.591E+02 -.827E+01 0.177E+01   0.586E+02 0.875E+01 -.290E+01   0.540E+00 -.487E+00 0.113E+01   0.188E-02 0.577E-03 0.744E-03
   -.395E+02 0.109E+03 -.436E+02   0.391E+02 -.110E+03 0.433E+02   0.449E+00 0.108E+01 0.274E+00   0.125E-02 0.187E-02 0.138E-02
   -.355E+02 0.149E+03 -.125E+03   0.352E+02 -.152E+03 0.126E+03   0.256E+00 0.294E+01 -.118E+01   0.129E-02 0.225E-02 0.474E-04
   -.947E+01 0.694E+02 0.265E+02   0.695E+01 -.702E+02 -.299E+02   0.252E+01 0.785E+00 0.346E+01   0.107E-02 0.281E-02 0.347E-02
   -.440E+02 0.226E+02 0.221E+02   0.411E+02 -.245E+02 -.249E+02   0.289E+01 0.194E+01 0.287E+01   0.169E-02 0.570E-04 0.274E-02
   -.332E+02 0.232E+02 0.804E+01   0.345E+02 -.207E+02 -.249E+01   -.131E+01 -.251E+01 -.556E+01   0.441E-03 0.895E-03 0.368E-02
   -.970E+02 -.438E+02 0.116E+03   0.985E+02 0.444E+02 -.118E+03   -.152E+01 -.693E+00 0.129E+01   -.327E-02 -.271E-02 0.332E-02
   -.608E+02 -.903E+02 0.921E+02   0.627E+02 0.917E+02 -.927E+02   -.195E+01 -.146E+01 0.606E+00   -.323E-02 -.334E-02 0.317E-02
   0.361E+02 -.305E+01 0.101E+03   -.362E+02 -.183E+00 -.108E+03   0.997E-01 0.323E+01 0.674E+01   0.197E-03 -.131E-02 0.616E-03
   0.147E+03 0.612E+02 -.540E+01   -.148E+03 -.618E+02 0.646E+01   0.135E+01 0.623E+00 -.105E+01   0.345E-02 0.148E-02 -.201E-03
   0.129E+03 0.100E+03 0.450E+01   -.130E+03 -.101E+03 -.449E+01   0.147E+01 0.901E+00 -.112E-01   0.330E-02 0.171E-02 0.588E-03
   -.130E+02 -.719E+02 0.706E+02   0.167E+02 0.785E+02 -.689E+02   -.362E+01 -.654E+01 -.170E+01   -.152E-02 -.418E-02 -.665E-03
   -.103E+03 0.101E+02 0.626E+02   0.105E+03 -.117E+02 -.629E+02   -.196E+01 0.162E+01 0.276E+00   -.443E-02 -.250E-02 0.155E-03
   -.140E+03 -.170E+02 0.237E+02   0.142E+03 0.166E+02 -.241E+02   -.224E+01 0.414E+00 0.334E+00   -.455E-02 -.210E-02 0.361E-03
   -.257E+02 -.250E+01 0.370E+02   0.232E+02 -.287E+01 -.401E+02   0.253E+01 0.536E+01 0.314E+01   -.240E-02 -.334E-02 -.925E-03
   0.626E+02 -.839E+02 0.130E+02   -.640E+02 0.848E+02 -.122E+02   0.144E+01 -.829E+00 -.720E+00   0.805E-03 -.344E-02 -.529E-03
   0.920E+02 -.597E+02 0.641E+02   -.940E+02 0.597E+02 -.642E+02   0.200E+01 -.545E-01 0.586E-01   0.155E-02 -.402E-02 -.160E-03
   -.341E+02 -.167E+02 -.259E+02   0.350E+02 0.202E+02 0.283E+02   -.918E+00 -.353E+01 -.233E+01   -.260E-02 -.239E-02 -.279E-02
   -.427E+02 0.290E+02 -.467E+02   0.436E+02 -.289E+02 0.476E+02   -.959E+00 -.383E-01 -.920E+00   -.111E-02 -.104E-02 -.193E-02
   0.350E+02 -.468E+02 -.110E+02   -.355E+02 0.479E+02 0.114E+02   0.480E+00 -.109E+01 -.342E+00   -.177E-02 -.642E-03 -.210E-02
   -.292E+02 -.312E+02 -.222E+02   0.308E+02 0.341E+02 0.252E+02   -.155E+01 -.296E+01 -.296E+01   -.149E-02 -.245E-02 -.156E-02
   0.106E+03 -.646E+02 -.244E+01   -.109E+03 0.664E+02 0.116E+01   0.231E+01 -.180E+01 0.128E+01   -.212E-02 0.117E-02 -.189E-02
   0.986E+02 -.191E+02 -.290E+02   -.995E+02 0.191E+02 0.282E+02   0.900E+00 0.599E-02 0.757E+00   -.143E-02 0.834E-03 -.988E-03
   0.291E+02 0.529E+02 -.661E+02   -.287E+02 -.541E+02 0.659E+02   -.393E+00 0.125E+01 0.134E+00   -.277E-03 0.402E-03 -.938E-03
   -.472E+02 0.833E+02 -.778E+02   0.497E+02 -.855E+02 0.795E+02   -.247E+01 0.215E+01 -.168E+01   -.120E-03 0.147E-03 -.147E-02
   0.831E+02 0.262E+02 -.415E+02   -.851E+02 -.292E+02 0.390E+02   0.204E+01 0.299E+01 0.249E+01   -.128E-03 0.142E-03 -.827E-03
   0.649E+02 0.181E+02 -.500E+02   -.662E+02 -.218E+02 0.483E+02   0.126E+01 0.373E+01 0.174E+01   -.220E-02 0.467E-03 -.647E-03
   0.788E+02 -.557E+02 -.591E+02   -.746E+02 0.612E+02 0.600E+02   -.418E+01 -.549E+01 -.862E+00   -.103E-02 -.159E-02 -.683E-03
   0.264E+02 0.601E+02 -.142E+03   -.259E+02 -.614E+02 0.145E+03   -.411E+00 0.134E+01 -.253E+01   0.962E-03 -.188E-02 0.512E-04
   -.404E+02 0.546E+02 -.125E+03   0.414E+02 -.551E+02 0.127E+03   -.107E+01 0.468E+00 -.148E+01   0.232E-02 -.238E-02 -.325E-03
   0.708E+02 0.124E+02 -.310E+01   -.762E+02 -.171E+02 0.287E+01   0.540E+01 0.470E+01 0.241E+00   0.174E-02 -.181E-02 -.172E-02
   0.117E+03 -.864E+02 0.771E+02   -.117E+03 0.890E+02 -.793E+02   0.632E+00 -.262E+01 0.217E+01   0.723E-04 -.777E-03 -.237E-02
   0.135E+03 -.804E+02 0.650E+02   -.136E+03 0.813E+02 -.671E+02   0.108E+01 -.966E+00 0.206E+01   -.135E-02 -.468E-03 -.204E-02
   -.422E+02 -.891E+01 -.550E+02   0.439E+02 0.111E+02 0.614E+02   -.169E+01 -.222E+01 -.640E+01   0.269E-02 -.171E-02 -.968E-03
   -.163E+03 0.283E+01 0.279E+01   0.165E+03 -.347E+01 -.394E+01   -.204E+01 0.638E+00 0.115E+01   0.460E-02 -.301E-02 -.102E-02
   -.189E+03 -.178E+02 -.242E+02   0.191E+03 0.175E+02 0.243E+02   -.219E+01 0.379E+00 -.125E+00   0.457E-02 -.363E-02 0.123E-02
   -.766E+02 -.295E+02 0.199E+02   0.759E+02 0.285E+02 -.264E+02   0.694E+00 0.981E+00 0.650E+01   0.289E-02 -.224E-02 0.222E-02
   0.804E+02 -.502E+02 -.398E+02   -.818E+02 0.507E+02 0.404E+02   0.142E+01 -.494E+00 -.654E+00   0.752E-03 -.130E-02 0.112E-02
   0.130E+03 -.983E+01 -.149E+02   -.132E+03 0.101E+02 0.146E+02   0.214E+01 -.238E+00 0.311E+00   0.610E-03 -.114E-02 0.402E-03
   -.299E+02 -.802E+01 -.350E+02   0.296E+02 0.100E+02 0.389E+02   0.253E+00 -.199E+01 -.389E+01   0.330E-02 -.149E-02 0.202E-02
   0.482E+02 0.299E+02 0.827E+01   -.490E+02 -.302E+02 -.728E+01   0.841E+00 0.297E+00 -.992E+00   0.276E-02 -.173E-02 0.158E-02
   -.515E+02 -.610E+02 0.583E+02   0.522E+02 0.620E+02 -.578E+02   -.624E+00 -.973E+00 -.473E+00   0.379E-02 -.195E-02 0.183E-02
   -.404E+02 -.481E+02 0.122E+02   0.397E+02 0.488E+02 -.814E+01   0.748E+00 -.694E+00 -.409E+01   0.381E-02 -.227E-02 0.246E-02
   -.102E+03 -.790E+02 0.989E+02   0.104E+03 0.809E+02 -.991E+02   -.242E+01 -.186E+01 0.123E+00   0.417E-02 -.144E-02 0.133E-02
   -.192E+02 -.178E+02 0.919E+02   0.200E+02 0.177E+02 -.925E+02   -.781E+00 0.710E-01 0.609E+00   0.333E-02 -.123E-02 0.106E-02
   0.114E+03 0.448E+02 0.796E+02   -.115E+03 -.455E+02 -.799E+02   0.901E+00 0.691E+00 0.319E+00   0.213E-02 -.107E-02 0.483E-03
   0.138E+03 0.833E+02 0.265E+02   -.140E+03 -.856E+02 -.262E+02   0.258E+01 0.227E+01 -.266E+00   0.138E-02 -.135E-02 0.955E-03
   0.740E+02 0.294E+02 0.626E+02   -.728E+02 -.305E+02 -.662E+02   -.121E+01 0.116E+01 0.361E+01   0.151E-02 -.875E-04 -.957E-03
   -.179E+02 -.447E+02 0.127E+02   0.169E+02 0.481E+02 -.172E+02   0.101E+01 -.339E+01 0.451E+01   0.339E-02 -.113E-02 -.314E-03
   0.375E+02 -.160E+02 -.697E+02   -.391E+02 0.178E+02 0.754E+02   0.169E+01 -.174E+01 -.573E+01   0.151E-02 0.925E-03 -.283E-02
   0.161E+03 0.212E+02 0.447E+01   -.163E+03 -.220E+02 -.598E+01   0.243E+01 0.733E+00 0.152E+01   0.848E-04 0.122E-02 -.208E-02
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   0.654E+02 0.123E+02 -.866E+01   -.710E+02 -.126E+02 0.102E+02   0.557E+01 0.236E+00 -.156E+01   -.522E-04 0.206E-03 -.267E-03
   -.622E+02 -.322E+02 -.494E+02   0.663E+02 0.339E+02 0.533E+02   -.403E+01 -.168E+01 -.384E+01   0.398E-03 0.654E-03 -.137E-03
   -.710E+02 -.840E+01 -.315E+02   0.768E+02 0.817E+01 0.302E+02   -.577E+01 0.231E+00 0.135E+01   0.449E-03 0.134E-03 -.770E-03
   0.114E+02 -.722E+01 0.422E+02   -.107E+02 0.753E+01 -.481E+02   -.761E+00 -.308E+00 0.588E+01   -.965E-05 0.457E-03 -.261E-03
   0.483E+02 -.339E+02 0.471E+02   -.521E+02 0.367E+02 -.504E+02   0.384E+01 -.283E+01 0.331E+01   -.743E-03 0.900E-03 0.244E-03
   -.166E+01 0.146E+02 -.593E+02   0.120E+01 -.143E+02 0.650E+02   0.466E+00 -.232E+00 -.569E+01   -.644E-03 0.228E-03 0.404E-03
   -.373E+02 0.288E+02 -.383E+02   0.413E+02 -.314E+02 0.415E+02   -.398E+01 0.267E+01 -.319E+01   0.123E-04 0.102E-03 0.370E-03
   -.402E+02 -.251E+02 -.967E+01   0.450E+02 0.287E+02 0.976E+01   -.473E+01 -.360E+01 -.920E-01   -.147E-02 0.368E-03 -.292E-03
   0.555E+02 0.320E+02 0.183E+02   -.604E+02 -.353E+02 -.184E+02   0.485E+01 0.338E+01 0.105E+00   0.203E-03 0.953E-03 -.378E-03
   0.414E+02 0.310E+02 0.387E+02   -.446E+02 -.354E+02 -.411E+02   0.323E+01 0.445E+01 0.244E+01   0.124E-02 0.580E-04 -.178E-03
   0.477E+02 0.296E+02 0.113E+02   -.536E+02 -.297E+02 -.121E+02   0.589E+01 0.403E-01 0.831E+00   0.147E-02 -.436E-03 -.244E-03
   -.455E+02 -.330E+02 -.476E+02   0.483E+02 0.373E+02 0.504E+02   -.281E+01 -.427E+01 -.279E+01   -.358E-03 -.105E-02 -.129E-02
   -.679E+02 -.692E+01 -.523E+02   0.737E+02 0.626E+01 0.538E+02   -.576E+01 0.663E+00 -.155E+01   -.840E-03 -.392E-03 -.943E-03
   0.657E+01 -.259E+02 -.575E+02   -.828E+01 0.276E+02 0.627E+02   0.172E+01 -.165E+01 -.517E+01   0.323E-03 0.514E-03 -.255E-03
   0.733E+02 0.117E+02 0.498E-01   -.790E+02 -.125E+02 0.108E+01   0.573E+01 0.805E+00 -.112E+01   0.285E-03 0.206E-03 0.191E-03
   -.339E+02 -.270E+02 0.652E+02   0.354E+02 0.295E+02 -.704E+02   -.153E+01 -.248E+01 0.514E+01   0.738E-03 0.655E-03 -.220E-04
   -.413E+02 -.186E+02 0.138E+02   0.470E+02 0.197E+02 -.148E+02   -.576E+01 -.111E+01 0.981E+00   0.304E-03 0.252E-03 -.266E-03
   -.409E+02 0.216E+02 0.634E+02   0.432E+02 -.230E+02 -.687E+02   -.234E+01 0.135E+01 0.525E+01   0.814E-03 0.107E-03 -.119E-03
   0.242E+02 -.180E+02 -.570E+02   -.266E+02 0.193E+02 0.622E+02   0.241E+01 -.138E+01 -.522E+01   -.302E-03 0.148E-03 0.681E-04
   0.229E+02 0.497E+02 0.549E+02   -.229E+02 -.548E+02 -.579E+02   0.460E-01 0.504E+01 0.300E+01   -.135E-02 -.703E-03 0.511E-03
   0.381E+02 0.215E+02 0.614E+02   -.416E+02 -.221E+02 -.660E+02   0.353E+01 0.627E+00 0.463E+01   -.102E-02 -.123E-02 0.434E-03
   -.553E-01 -.462E+02 -.371E+02   -.557E-01 0.513E+02 0.401E+02   0.113E+00 -.507E+01 -.296E+01   -.825E-03 -.366E-03 0.859E-03
   -.276E+02 -.339E+02 -.467E+02   0.310E+02 0.344E+02 0.515E+02   -.334E+01 -.497E+00 -.477E+01   -.733E-03 -.310E-03 0.633E-03
   0.380E+02 -.159E+02 -.446E+02   -.401E+02 0.173E+02 0.500E+02   0.210E+01 -.136E+01 -.534E+01   -.211E-03 0.478E-03 0.861E-03
   0.440E+02 -.293E+02 -.180E+02   -.489E+02 0.324E+02 0.184E+02   0.484E+01 -.309E+01 -.428E+00   -.337E-03 0.103E-02 0.697E-04
   -.144E+02 0.260E+02 0.248E+02   0.166E+02 -.275E+02 -.299E+02   -.221E+01 0.151E+01 0.507E+01   -.243E-03 -.420E-03 -.114E-02
   -.398E+02 0.358E+02 0.208E+02   0.447E+02 -.387E+02 -.213E+02   -.494E+01 0.293E+01 0.470E+00   -.193E-03 -.346E-03 -.260E-03
   0.562E+02 0.238E+01 0.316E+02   -.618E+02 -.423E+01 -.359E+02   0.559E+01 0.184E+01 0.431E+01   0.989E-03 0.214E-03 0.438E-03
   0.937E+01 -.183E+02 0.177E+02   -.123E+02 0.201E+02 -.225E+02   0.290E+01 -.184E+01 0.486E+01   -.390E-03 0.653E-04 -.916E-03
 -----------------------------------------------------------------------------------------------
   0.855E+01 0.466E+01 0.604E+02   -.805E-12 0.113E-11 0.547E-12   -.860E+01 -.470E+01 -.603E+02   0.100E-01 -.132E-01 -.125E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     12.60089      5.99172     11.86719         0.005524     -0.006432      0.005750
      0.29685      6.68924     12.46503        -0.006404     -0.012240      0.000537
      0.38449      7.96368     11.88704        -0.002038     -0.003928      0.009704
     12.77469      8.08002     10.85658         0.007519      0.005905      0.008134
      1.30760      8.90636     12.32486        -0.006159      0.008771     -0.011603
      2.11929      8.48970     13.37294         0.010955     -0.006273      0.000331
      2.04547      7.20559      0.46094         0.001953      0.000735      0.002192
      1.13762      6.25386      0.01318         0.002650      0.005768     -0.000257
      2.89767      7.17247      1.67678         0.004748      0.004266      0.005767
      3.01492      9.31821      0.74384         0.007912     -0.006726      0.007054
      3.65981      9.06626      3.11001         0.000282     -0.000993     -0.001475
      4.59312     10.09098      3.25146         0.001995      0.002589      0.001291
      4.67749     10.80284      4.44918        -0.002194      0.007991      0.008850
      3.82323     10.46801      5.49790        -0.000145      0.004526     -0.008839
      2.89483      9.42778      5.36422         0.000834      0.010688      0.010029
      2.81316      8.72766      4.17481         0.000666     -0.001411     -0.006127
      4.46543     12.27002      7.01650        -0.005283     -0.004908     -0.001746
      5.85353     12.37210      7.04731         0.003229      0.001729      0.000040
      6.43538      0.03126      7.61994         0.003887      0.002332      0.005463
      5.62537      1.03882      8.14627        -0.000373     -0.006909     -0.001967
      4.23256      0.94367      8.07083         0.005669      0.005640      0.005943
      3.65801     13.29235      7.50211         0.006931     -0.001027     -0.002417
      7.18154      2.06214      9.84170         0.002787     -0.001365      0.005465
      7.29915      3.43137     10.41422        -0.006834     -0.001082     -0.004701
      6.33814      4.24488      9.80580         0.003883      0.005810     -0.000566
      5.65281      3.44870      8.76533         0.004544      0.006237      0.007907
      6.13258      5.57501     10.15986        -0.009026     -0.003747     -0.010330
      7.00672      6.05770     11.12543         0.005127     -0.004453     -0.003466
      7.98764      5.25171     11.70885         0.002486      0.008324      0.011178
      8.15871      3.90776     11.39772         0.007500     -0.001022      0.006441
      8.84092      6.10533     12.56284        -0.005724     -0.002302     -0.003077
      7.19903      7.45025     11.61068         0.005374      0.005279      0.000809
      9.26141      8.56329     12.55477         0.004752     -0.000949      0.003355
     10.26621      8.50360      0.05637         0.003627      0.007649     -0.003510
     11.25681      9.47612      0.08511        -0.003596      0.001925     -0.003510
     11.22549     10.53096     12.64710         0.006464     -0.004033      0.002412
     10.18869     10.63594     11.72044         0.003706     -0.008076      0.002248
      9.20803      9.65086     11.66817         0.003586      0.003176     -0.008684
     12.58082     11.97290      0.42459        -0.003525      0.003426     -0.001676
      0.44959     12.10538      0.79951         0.002590     -0.001759     -0.000150
      0.76811     12.50278      2.10376         0.005943     -0.001511      0.002290
     13.20824     12.80132      2.99612        -0.007695     -0.001626      0.000777
     11.87398     12.77595      2.56659         0.000925      0.002414      0.005757
     11.55497     12.34797      1.29434         0.004924      0.004709      0.005931
     12.55744     12.31818      5.29060        -0.005930      0.000997     -0.009398
     12.61066     13.03244      6.57085        -0.000295      0.003071      0.007241
      0.19312      0.48253      6.50555         0.004245      0.006031     -0.009387
      0.67484      0.53567      5.08032         0.007494      0.005155      0.006180
      0.61227      1.17343      7.63952         0.010397     -0.004929     -0.007036
     13.31585      0.96688      8.78926         0.005808     -0.002568     -0.000839
     12.15272      0.20221      8.76505        -0.001679     -0.004953     -0.001551
     11.78705     12.89053      7.67609        -0.002185     -0.001726     -0.003372
     11.45874      0.30716     10.06025        -0.002428      0.006763      0.002554
      0.04728      1.49322     10.20318        -0.006004      0.004573      0.003209
     11.92442      1.47421     12.21789         0.005049     -0.004549     -0.003226
     10.57499      1.48703     12.61601        -0.005821      0.001183      0.008498
     10.21071      1.93089      0.41534        -0.004301     -0.000450     -0.003182
     11.18268      2.39532      1.30266         0.004397      0.000525     -0.004179
     12.52742      2.36335      0.92721         0.001920     -0.000336      0.002872
     12.89972      1.89424     13.14163        -0.007077     -0.001710     -0.001555
      9.78823      3.38493      3.06364         0.011519     -0.006942     -0.009315
      8.84048      4.02927      2.26116        -0.009088      0.006775      0.008213
      7.77335      4.71052      2.85309        -0.000563      0.000653      0.004163
      7.64396      4.75248      4.23976        -0.002765      0.003509     -0.003820
      8.58807      4.09171      5.03888        -0.000690      0.001082     -0.001510
      9.64905      3.40667      4.45947        -0.015722      0.010910      0.000163
      5.40973      5.37812      5.40599        -0.007120     -0.002499      0.008618
      5.13504      6.51901      6.35426        -0.001894     -0.005687     -0.001504
      6.24481      7.37251      6.34454        -0.001430      0.001867     -0.001356
      7.18741      6.88410      5.31521        -0.007324      0.002100     -0.005229
      6.39233      8.45202      7.21232        -0.009518      0.001739      0.001686
      5.32320      8.65973      8.07214         0.006060     -0.001016      0.006209
      4.16914      7.87473      8.03306        -0.000493      0.001619     -0.011769
      4.04282      6.77173      7.18530         0.004953     -0.007496     -0.012109
      3.16715      8.49953      8.94245        -0.008954      0.011058      0.008841
      5.12582      9.75901      9.04771        -0.000596     -0.007458     -0.006596
      3.06287     10.79000     10.01710        -0.001935     -0.001627     -0.005959
      1.69902     10.94407      9.74563         0.002475     -0.002031     -0.003663
      1.02968     12.11321     10.09717         0.000576     -0.004084     -0.001845
      1.73323     13.19317     10.63736         0.002554      0.000561     -0.000393
      3.06320     12.99659     11.02451        -0.011809      0.005495      0.001932
      3.72088     11.79972     10.74122        -0.001871     -0.012004     -0.007006
      1.49179      3.64634     10.05646         0.003192      0.003097     -0.011354
      0.09226      3.06793     10.20732        -0.007036     -0.002847      0.002168
     12.56743      3.59421      9.21884         0.002927     -0.010514      0.011006
     12.96618      4.30784      8.14056        -0.002220     -0.005527      0.000116
      0.90450      4.53238      7.86403         0.016267      0.000590     -0.003857
      1.85987      4.18867      8.75776         0.003575      0.001529     -0.010141
     11.07764      5.87173      7.92908        -0.005955     -0.004443      0.005663
     10.87065      6.99731      7.01359         0.009274     -0.000944      0.000400
     11.51626      6.71160      5.80155        -0.004112      0.007891     -0.004467
     12.30419      5.46765      5.98958        -0.003841      0.005753      0.003485
     11.39231      7.53730      4.68681        -0.004733      0.012704      0.012395
     10.63389      8.68396      4.90187         0.006326     -0.015552      0.001028
     10.11101      9.01624      6.15366         0.009542     -0.002227     -0.002468
     10.18844      8.18026      7.25524        -0.004520      0.003974     -0.011089
      9.33511     10.26439      6.02885        -0.006858      0.000351      0.008617
     10.10096      9.66725      3.92303        -0.004170      0.001362      0.001463
      8.61653     11.69579      4.14608         0.000119      0.002927     -0.001194
      7.82208     11.58330      3.00083        -0.002354     -0.001206      0.002445
      7.02692     12.65368      2.59012         0.003168      0.002442      0.007557
      7.02994      0.36929      3.33833        -0.001949      0.010717     -0.002955
      7.86964      0.49539      4.45040        -0.000632     -0.005549     -0.003675
      8.66392     12.90631      4.84967        -0.003646     -0.002734     -0.002743
      5.58262      1.72968      1.94374        -0.000263     -0.005581      0.005994
      4.39383      2.45713      2.04886         0.000435     -0.000934     -0.005246
      3.75255      2.86837      0.88329         0.002119     -0.000643      0.002775
      4.27863      2.55007     13.09827         0.006805     -0.005655      0.011741
      5.46325      1.81814     13.01780        -0.003764     -0.000437     -0.002329
      6.13493      1.41462      0.70035        -0.004232     -0.001439     -0.009892
     12.06148      6.88479     10.95118        -0.003231     -0.011108      0.008401
      3.39802      8.49087      1.83583        -0.007795     -0.008895     -0.005165
      6.18641      2.14906      8.83307         0.001092      0.001954     -0.002131
      8.40241      7.44252     12.36164        -0.002704     -0.001614     -0.000430
     13.38888     13.01549      4.39477        -0.007655     -0.010646     -0.006136
     12.28273      1.05335     10.90323        -0.000340      0.001718     -0.006160
      6.71999      5.63168      4.89652        -0.001388     -0.010462     -0.004734
      3.76799      9.66691      9.48126        -0.003213     -0.006431      0.002669
     12.04686      5.03683      7.33594        -0.000686      0.000332     -0.016137
      9.31070     10.57769      4.66618        -0.002531      0.006413      0.008434
      3.78386     11.09560      6.71818         0.005244      0.008146      0.004821
     12.17561      4.86999     12.11307        -0.000408      0.004378     -0.001618
     12.53088      8.98681     10.07299         0.000997     -0.003902     -0.005197
      3.09913      6.24040      2.44023        -0.002980      0.007761      0.005779
      3.32303     10.49137      0.60504        -0.004199      0.001126     -0.003338
     12.25523     11.47539     12.64035         0.001880     -0.003425     -0.003128
      7.76501      1.04743     10.18173        -0.007356      0.002751      0.006188
      4.79670      3.82513      7.97630         0.003008     -0.000043      0.000480
      9.75993      5.74385     13.28003         0.003547      0.002905      0.004546
      6.48501      8.41950     11.40160         0.002415      0.008356     -0.007135
     10.93588      2.76965      2.61571        -0.008549      0.003498     -0.006442
     11.94758     11.28494      5.04962         0.001570     -0.001734     -0.004325
      1.50289      1.27271      4.57719         0.003479     -0.001139      0.004516
     10.35004     13.31370     10.31123        -0.010718     -0.003178     -0.000286
      2.25371      3.71984     11.02691         0.011780     -0.003899      0.005080
      1.23348      1.01203     10.84063        -0.001320     -0.000144     -0.004643
      4.71060      4.42900      5.11843        -0.003130      0.000668     -0.004540
      8.18200      7.44277      4.87355         0.002380      0.004717      0.002864
      2.02789      8.09953      9.15334         0.000982     -0.001609      0.003529
      5.93929     10.59784      9.38857        -0.011670     -0.000580     -0.001431
      6.20105      1.44082      3.14706         0.008149     -0.001699      0.003311
     10.52360      5.66549      9.00765         0.001475     -0.003400      0.000343
     13.05650      4.90575      5.21324        -0.002507     -0.007251     -0.002639
      8.77914     10.88226      6.93374         0.000232      0.002168      0.000611
     10.24217      9.68591      2.71522         0.004330      0.000206     -0.001864
      1.34974      9.91420     11.91772         0.001144     -0.002395      0.001688
      1.04211      5.26729      0.46652        -0.000646     -0.009971      0.007108
      5.22889     10.36221      2.41144        -0.000725     -0.001739     -0.000410
      5.38474     11.62480      4.54437         0.002082     -0.005805      0.000572
      2.21678      9.21018      6.18982        -0.002348      0.001436      0.003468
      2.07313      7.93630      4.05897        -0.006660      0.000379     -0.000391
      6.49695     11.56630      6.70105        -0.000706      0.003691      0.001646
      7.51922      0.08814      7.70620        -0.001151      0.001050      0.008082
      3.60866      1.72597      8.49653        -0.000085      0.001290      0.003575
      2.58067     13.14921      7.49495        -0.004340      0.002713      0.002397
      5.36955      6.19317      9.68914         0.008932      0.001206      0.000880
      8.93786      3.29966     11.85771        -0.004213      0.003606      0.002863
     10.28898      7.69383      0.77762        -0.001875      0.005213     -0.003644
     12.03260      9.43125      0.84810        -0.002088      0.003101     -0.005073
     10.14414     11.48547     11.04184         0.006685     -0.002642     -0.003863
      8.40450      9.74076     10.93820         0.001834     -0.005603     -0.007601
      1.24669     11.84666      0.10271         0.003911     -0.000854      0.001681
      1.81024     12.53622      2.42270         0.004739     -0.000486      0.000296
     11.07642     13.06755      3.24960         0.004464     -0.000090     -0.003717
     10.51539     12.27780      0.97741         0.005267      0.000925     -0.001336
      1.47576      1.83592      7.60855         0.007371      0.002519     -0.002266
     10.92413     12.22248      7.70730         0.006432      0.005502      0.001396
      9.80841      1.11517     11.93892        -0.006506     -0.005092     -0.002360
      9.16330      1.89178      0.71200        -0.010151     -0.003296     -0.003042
     13.28605      2.68215      1.64339         0.007563      0.001006      0.007537
      0.48647      1.85706     12.88591         0.013784     -0.002830     -0.002092
      8.97141      4.06760      1.18318         0.000345     -0.001379     -0.002097
      7.05622      5.24572      2.22872         0.001041     -0.001903      0.001341
      8.49854      4.13961      6.12659        -0.004526      0.000961     -0.000018
     10.39785      2.90203      5.07192         0.002136      0.002486     -0.003346
      7.26621      9.10298      7.22053        -0.000191      0.002303      0.000271
      3.14810      6.15360      7.16738        -0.007336      0.000874      0.001213
      1.12423     10.14305      9.28799        -0.000879      0.000058      0.000639
     13.43121     12.13555      9.93700        -0.010218      0.002916     -0.004649
      3.59163      0.32800     11.54012         0.004121      0.005457      0.000763
      4.76069     11.68150     11.03311         0.002927     -0.004980      0.001093
     13.22925      3.36674     11.21657         0.006533      0.000876      0.000015
     11.51042      3.42694      9.42175         0.003339     -0.000173      0.002480
      1.17892      5.01049      6.92319        -0.006300     -0.004244      0.000549
      2.91257      4.40481      8.57956        -0.003700     -0.005010     -0.003554
     11.82789      7.28843      3.71888        -0.002694     -0.003439     -0.010188
      9.73712      8.42553      8.21666        -0.002167      0.000617      0.009707
      7.80178     10.64479      2.44746        -0.005952     -0.000097      0.000193
      6.37134     12.53901      1.72804         0.005432     -0.000652      0.003695
      7.85469      1.43119      5.00456         0.001464      0.013987      0.003306
      9.29478     13.00112      5.73100         0.002459     -0.003112      0.005509
      4.00477      2.70374      3.03765         0.002449      0.003769      0.005828
      2.83211      3.44900      0.96009         0.000210      0.009913      0.003649
      5.88196      1.54119     12.04995        -0.002430      0.000833      0.003269
      7.07144      0.86388      0.62324        -0.001123      0.001188     -0.000591
     11.27683      6.63279     10.34206        -0.005687     -0.004314     -0.006537
      3.76068      2.87672     12.19886        -0.009541     -0.003536     -0.005602
 -----------------------------------------------------------------------------------
    total drift:                               -0.040111     -0.057420      0.043580


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.5416628923 eV

  energy  without entropy=    -1428.5913207341  energy(sigma->0) =    -1428.55821551
 


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




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




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


  
 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   1.453   0.093   2.244
    2        0.700   1.507   0.037   2.244
    3        0.700   1.498   0.037   2.234
    4        0.696   1.442   0.092   2.230
    5        0.699   1.491   0.033   2.223
    6        0.699   1.508   0.038   2.245
    7        0.699   1.506   0.037   2.243
    8        0.696   1.490   0.033   2.219
    9        0.697   1.443   0.091   2.231
   10        0.698   1.441   0.090   2.230
   11        0.682   1.490   0.047   2.219
   12        0.696   1.494   0.033   2.223
   13        0.692   1.510   0.032   2.234
   14        0.689   1.455   0.056   2.200
   15        0.695   1.510   0.032   2.238
   16        0.696   1.499   0.033   2.229
   17        0.688   1.459   0.055   2.202
   18        0.696   1.504   0.032   2.232
   19        0.695   1.494   0.032   2.222
   20        0.683   1.488   0.046   2.218
   21        0.697   1.502   0.033   2.232
   22        0.699   1.513   0.033   2.245
   23        0.698   1.445   0.091   2.233
   24        0.700   1.506   0.038   2.243
   25        0.700   1.511   0.038   2.249
   26        0.698   1.451   0.092   2.241
   27        0.696   1.492   0.033   2.221
   28        0.700   1.508   0.038   2.246
   29        0.701   1.511   0.038   2.250
   30        0.697   1.491   0.033   2.221
   31        0.698   1.448   0.091   2.237
   32        0.696   1.443   0.090   2.229
   33        0.682   1.480   0.046   2.208
   34        0.697   1.502   0.033   2.231
   35        0.697   1.508   0.033   2.238
   36        0.689   1.453   0.054   2.196
   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   1.499   0.031   2.225
   41        0.694   1.489   0.032   2.215
   42        0.682   1.485   0.046   2.212
   43        0.699   1.501   0.033   2.233
   44        0.698   1.512   0.033   2.243
   45        0.700   1.455   0.092   2.247
   46        0.701   1.520   0.039   2.260
   47        0.697   1.497   0.037   2.231
   48        0.695   1.434   0.090   2.219
   49        0.694   1.491   0.033   2.218
   50        0.698   1.494   0.037   2.229
   51        0.703   1.519   0.039   2.261
   52        0.697   1.496   0.033   2.226
   53        0.696   1.459   0.093   2.248
   54        0.657   1.365   0.059   2.080
   55        0.680   1.472   0.045   2.197
   56        0.695   1.497   0.032   2.223
   57        0.693   1.506   0.032   2.232
   58        0.686   1.452   0.054   2.192
   59        0.695   1.501   0.032   2.229
   60        0.694   1.494   0.032   2.221
   61        0.686   1.447   0.055   2.188
   62        0.693   1.505   0.031   2.229
   63        0.697   1.487   0.033   2.217
   64        0.680   1.482   0.046   2.208
   65        0.696   1.492   0.033   2.221
   66        0.694   1.504   0.032   2.230
   67        0.695   1.432   0.090   2.218
   68        0.697   1.492   0.036   2.226
   69        0.700   1.508   0.038   2.246
   70        0.700   1.452   0.092   2.245
   71        0.696   1.494   0.033   2.223
   72        0.702   1.511   0.038   2.250
   73        0.698   1.505   0.037   2.241
   74        0.695   1.483   0.032   2.211
   75        0.695   1.437   0.089   2.221
   76        0.697   1.443   0.091   2.231
   77        0.681   1.478   0.045   2.203
   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   2.183
   81        0.695   1.501   0.032   2.228
   82        0.695   1.490   0.032   2.217
   83        0.703   1.435   0.077   2.215
   84        0.674   1.494   0.031   2.199
   85        0.696   1.477   0.031   2.204
   86        0.683   1.484   0.047   2.214
   87        0.702   1.480   0.033   2.215
   88        0.704   1.502   0.031   2.238
   89        0.700   1.444   0.090   2.234
   90        0.700   1.518   0.038   2.257
   91        0.698   1.505   0.037   2.240
   92        0.698   1.435   0.090   2.223
   93        0.695   1.487   0.033   2.214
   94        0.701   1.501   0.037   2.239
   95        0.703   1.513   0.038   2.254
   96        0.697   1.496   0.033   2.227
   97        0.698   1.450   0.091   2.240
   98        0.699   1.443   0.092   2.233
   99        0.682   1.492   0.047   2.220
  100        0.695   1.493   0.033   2.220
  101        0.692   1.505   0.032   2.228
  102        0.687   1.454   0.057   2.198
  103        0.698   1.510   0.032   2.240
  104        0.696   1.501   0.033   2.230
  105        0.688   1.453   0.055   2.195
  106        0.697   1.501   0.032   2.230
  107        0.696   1.487   0.033   2.216
  108        0.696   1.498   0.033   2.227
  109        0.695   1.492   0.033   2.220
  110        0.693   1.509   0.032   2.234
  111        0.973   2.267   0.027   3.267
  112        0.967   2.229   0.032   3.228
  113        0.966   2.235   0.032   3.234
  114        0.965   2.225   0.031   3.222
  115        0.966   2.232   0.032   3.229
  116        0.961   2.218   0.030   3.209
  117        0.965   2.233   0.032   3.229
  118        0.963   2.219   0.031   3.212
  119        0.966   2.227   0.031   3.225
  120        0.966   2.244   0.033   3.242
  121        1.244   2.931   0.022   4.197
  122        1.277   2.880   0.023   4.180
  123        1.276   2.877   0.023   4.176
  124        1.279   2.871   0.024   4.173
  125        1.278   2.875   0.024   4.177
  126        1.248   2.912   0.021   4.181
  127        1.282   2.869   0.025   4.175
  128        1.278   2.882   0.024   4.184
  129        1.280   2.877   0.024   4.181
  130        1.279   2.874   0.024   4.176
  131        1.245   2.922   0.021   4.188
  132        1.276   2.887   0.023   4.186
  133        1.280   2.869   0.024   4.173
  134        1.277   2.886   0.023   4.186
  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        1.274   2.888   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   0.165
  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        0.166   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   0.165
  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   0.167
  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  257.78    6.08  390.21
 

 total amount of memory used by VASP MPI-rank0   226726. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      25709. kBytes
   fftplans  :      24743. kBytes
   grid      :      63739. kBytes
   one-center:        605. kBytes
   wavefun   :      81930. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      116.584
                            User time (sec):       90.992
                          System time (sec):       25.592
                         Elapsed time (sec):      127.408
  
                   Maximum memory used (kb):      597136.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       179735
                          Major page faults:            0
                 Voluntary context switches:         7785