Stage_1/0.005_+e4 OUTCAR.out output for 744: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3)

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  19:38:03
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   SYSTEM = MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3)
   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

 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_pyromel
  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 1.49
   2  0.022  0.497  0.925-   8 1.39   3 1.40   1 1.49
   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 1.39   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   2 1.39   7 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 1.38  13 1.39  15 1.40
  15  0.215  0.700  0.398- 150 1.09  16 1.39  14 1.40
  16  0.209  0.648  0.310- 151 1.09  15 1.39  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 1.40
  19  0.478  0.002  0.566- 153 1.09  18 1.40  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 1.39  20 1.40
  22  0.272  0.987  0.557- 155 1.09  21 1.39  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 1.40  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 1.40  46 1.40  48 1.51
  48  0.050  0.040  0.377- 133 1.22 115 1.43  47 1.51
  49  0.045  0.087  0.567- 166 1.09  47 1.40  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-  50 1.39  52 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 1.40  55 1.41
  57  0.758  0.143  0.031- 169 1.09  56 1.40  58 1.40
  58  0.830  0.178  0.097- 131 1.39  59 1.40  57 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  61 1.40  63 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 1.44
  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 1.40  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 1.40
  72  0.395  0.643  0.599-  71 1.39  73 1.40  76 1.49
  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 1.49
  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-  81 1.40 136 1.40  79 1.40
  81  0.227  0.965  0.818- 180 1.09  82 1.40  80 1.40
  82  0.276  0.876  0.797- 181 1.09  81 1.40  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 1.11  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 1.46
  90  0.807  0.519  0.521-  96 1.39  91 1.40  89 1.46
  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 1.43  91 1.48
  93  0.846  0.560  0.348- 186 1.09  91 1.39  94 1.39
  94  0.789  0.645  0.364-  93 1.39  95 1.40  98 1.48
  95  0.751  0.669  0.457-  96 1.38  94 1.40  97 1.47
  96  0.756  0.607  0.539- 187 1.09  95 1.38  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 1.48
  99  0.640  0.868  0.308- 100 1.40 104 1.40 120 1.41
 100  0.581  0.860  0.223- 188 1.09 101 1.39  99 1.40
 101  0.522  0.939  0.192- 189 1.09 100 1.39 102 1.41
 102  0.522  0.027  0.248- 141 1.37 103 1.40 101 1.41
 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 1.38 106 1.40 110 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 1.40 107 1.40
 109  0.406  0.135  0.966- 194 1.09 110 1.39 108 1.40
 110  0.455  0.105  0.052- 195 1.09 109 1.39 105 1.40
 111  0.895  0.511  0.813- 196 1.03   1 1.39   4 1.39
 112  0.252  0.630  0.136-  10 1.42   9 1.42  11 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 1.40  48 1.43  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 1.44
 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 1.43
 120  0.691  0.785  0.346-  97 1.40  99 1.41  98 1.42
 121  0.281  0.824  0.499-  14 1.38  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 1.11
 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 1.03
 197  0.279  0.214  0.906- 108 1.09
 
  LATTYP: Found a base centered orthorhombic cell.
 ALAT       =    19.0028758280
 B/A-ratio  =     1.0050125316
 C/A-ratio  =     0.7088789787
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -0.0336768500, -13.4707392100)
 A2 = (   0.0000000000,  13.4707392100,   0.0336768500)
 A3 = (  13.4707392100,   0.0000000000,   0.0000000000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2444.3960

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

  length of vectors
    13.470739210 13.470781306 13.470781306     0.074234976  0.074235672  0.074235672

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

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128
               129         129
               130         130
               131         131
               132         132
               133         133
               134         134
               135         135
               136         136
               137         137
               138         138
               139         139
               140         140
               141         141
               142         142
               143         143
               144         144
               145         145
               146         146
               147         147
               148         148
               149         149
               150         150
               151         151
               152         152
               153         153
               154         154
               155         155
               156         156
               157         157
               158         158
               159         159
               160         160
               161         161
               162         162
               163         163
               164         164
               165         165
               166         166
               167         167
               168         168
               169         169
               170         170
               171         171
               172         172
               173         173
               174         174
               175         175
               176         176
               177         177
               178         178
               179         179
               180         180
               181         181
               182         182
               183         183
               184         184
               185         185
               186         186
               187         187
               188         188
               189         189
               190         190
               191         191
               192         192
               193         193
               194         194
               195         195
               196         196
               197         197

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

 
 
 KPOINTS: Automatic mesh                          

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

 Generating k-lattice:

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

  Length of vectors
     0.074234976  0.074235672  0.074235672

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    445
   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_pyromel
 POSCAR =  MT amorphous(poly(oxydiphenylene_pyromel

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  21.97 21.97 21.97*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.415E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01 14.00 16.00  1.00
  Ionic Valenz
   ZVAL   =   4.00  5.00  6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =   0.77  0.75  0.73  0.32
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     692.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.56E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.41        83.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.074945  2.031352 15.721631  1.155507
  Thomas-Fermi vector in A             =   2.210788
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           99
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      400.00
  volume of cell :     2444.40
      direct lattice vectors                 reciprocal lattice vectors
    13.470739210  0.000000000  0.000000000     0.074234976  0.000000000  0.000000000
     0.000000000 13.470739210  0.033676850     0.000000000  0.074235440 -0.000185589
     0.000000000  0.033676850 13.470739210     0.000000000 -0.000185589  0.074235440

  length of vectors
    13.470739210 13.470781306 13.470781306     0.074234976  0.074235672  0.074235672


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.93542646  0.44479514  0.88096049
   0.02203687  0.49657589  0.92534094
   0.02854286  0.59118358  0.88243397
   0.94832845  0.59981985  0.80593766
   0.09706938  0.66116353  0.91493566
   0.15732537  0.63023268  0.99273968
   0.15184536  0.53490693  0.03421754
   0.08445104  0.46425539  0.00097857
   0.21510874  0.53244806  0.12447584
   0.22381288  0.69173743  0.05521859
   0.27168597  0.67303351  0.23087156
   0.34096993  0.74910362  0.24137182
   0.34723347  0.80194825  0.33028471
   0.28381705  0.77709265  0.40813683
   0.21489744  0.69987126  0.39821249
   0.20883475  0.64789732  0.30991722
   0.33149095  0.91086464  0.52086989
   0.43453635  0.91844268  0.52315684
   0.47773030  0.00232070  0.56566604
   0.41759917  0.07711706  0.60473787
   0.31420411  0.07005299  0.59913780
   0.27155192  0.98675735  0.55691865
   0.53312108  0.15308299  0.73059833
   0.54185194  0.25472754  0.77309933
   0.47051174  0.31511837  0.72793362
   0.41963620  0.25601400  0.65069399
   0.45525222  0.41386108  0.75421721
   0.52014337  0.44969348  0.82589567
   0.59296203  0.38986092  0.86920625
   0.60566153  0.29009237  0.84610962
   0.65630515  0.45322935  0.93260204
   0.53442006  0.55306918  0.86191879
   0.68752041  0.63569572  0.93200274
   0.76211212  0.63126491  0.00418460
   0.83564879  0.70345981  0.00631795
   0.83332384  0.78176593  0.93885745
   0.75635693  0.78955901  0.87006668
   0.68355763  0.71643105  0.86618657
   0.93393715  0.88880830  0.03151963
   0.03337514  0.89864247  0.05935184
   0.05702094  0.92814334  0.15617261
   0.98051364  0.95030552  0.22241711
   0.88146476  0.94842218  0.19053081
   0.85778274  0.91665154  0.09608538
   0.93220143  0.91443972  0.39274750
   0.93615209  0.96746264  0.48778681
   0.01433600  0.03582047  0.48293948
   0.05009657  0.03976555  0.37713725
   0.04545216  0.08710925  0.56711958
   0.98850191  0.07177604  0.65247079
   0.90215698  0.01501131  0.65067353
   0.87501113  0.95692788  0.56983423
   0.85063950  0.02280236  0.74682210
   0.00351000  0.11084880  0.75743252
   0.88520912  0.10943759  0.90699482
   0.78503437  0.11038942  0.93654901
   0.75799149  0.14333937  0.03083266
   0.83014572  0.17781665  0.09670312
   0.92997249  0.17544298  0.06883155
   0.95761073  0.14061867  0.97556875
   0.72662866  0.25128016  0.22742931
   0.65627304  0.29911290  0.16785749
   0.57705457  0.34968546  0.21179925
   0.56744891  0.35280028  0.31473824
   0.63753515  0.30374783  0.37406126
   0.71629674  0.25289379  0.33104831
   0.40159118  0.39924468  0.40131369
   0.38119951  0.48393874  0.47170869
   0.46358339  0.54729818  0.47098703
   0.53355747  0.51104073  0.39457465
   0.47453467  0.62743568  0.53540664
   0.39516757  0.64285479  0.59923497
   0.30949597  0.58458032  0.59633420
   0.30011895  0.50269917  0.53340087
   0.23511299  0.63096233  0.66384246
   0.38051529  0.72445979  0.67165651
   0.22737224  0.80099504  0.74361909
   0.12612700  0.81243280  0.72346642
   0.07643797  0.89922373  0.74956287
   0.12866613  0.97939481  0.78966398
   0.22739657  0.96480140  0.81840418
   0.27621941  0.87595197  0.79737426
   0.11074333  0.27068584  0.74654090
   0.00684891  0.22774736  0.75774031
   0.93294318  0.26681605  0.68436054
   0.96254383  0.31979225  0.60431412
   0.06714525  0.33646103  0.58378600
   0.13806722  0.31094568  0.65013235
   0.82234844  0.43588788  0.58861510
   0.80698213  0.51944520  0.52065370
   0.85490944  0.49823538  0.43067761
   0.91340118  0.40589093  0.44463640
   0.84570756  0.55953132  0.34792508
   0.78940691  0.64465336  0.36389051
   0.75059057  0.66932016  0.45681690
   0.75633874  0.60726151  0.53859261
   0.69299143  0.76197706  0.44755120
   0.74984441  0.71764793  0.29122595
   0.63964788  0.86823689  0.30778447
   0.58067179  0.85988630  0.22276668
   0.52164311  0.93934597  0.19227748
   0.52186749  0.02741390  0.24782115
   0.58420288  0.03677530  0.33037503
   0.64316578  0.95809960  0.36001503
   0.41442532  0.12840249  0.14429363
   0.32617574  0.18240470  0.15209733
   0.27857028  0.21293316  0.06557071
   0.31762390  0.18930473  0.97234968
   0.40556397  0.13496942  0.96637635
   0.45542611  0.10501398  0.05199013
   0.89538340  0.51109191  0.81296057
   0.25225187  0.63031957  0.13628253
   0.45924828  0.15953515  0.65572240
   0.62375303  0.55249553  0.91766581
   0.99392345  0.96620492  0.32624559
   0.91180816  0.07819571  0.80940092
   0.49885860  0.41806777  0.36349296
   0.27971691  0.71762314  0.70384091
   0.89429814  0.37390904  0.54458329
   0.69117966  0.78523487  0.34639405
   0.28089511  0.82368190  0.49872404
   0.90385632  0.36152393  0.89921365
   0.93022989  0.66713586  0.74776807
   0.23006410  0.46325575  0.18115067
   0.24668483  0.77882688  0.04491534
   0.90976646  0.85187557  0.93835594
   0.57643544  0.07775588  0.75584024
   0.35608262  0.28395835  0.59212036
   0.72452803  0.42639491  0.98584280
   0.48141446  0.62502115  0.84639723
   0.81182481  0.20560499  0.19417723
   0.88692800  0.83773703  0.37485813
   0.11156684  0.09447996  0.33978786
   0.76833486  0.98834198  0.76545369
   0.16730387  0.27614241  0.81858219
   0.09156699  0.07512789  0.80475427
   0.34969107  0.32878690  0.37996630
   0.60739024  0.55251392  0.36178788
   0.15054070  0.60126870  0.67949811
   0.44090276  0.78673042  0.69696029
   0.46033511  0.10695959  0.23362194
   0.78121892  0.42057761  0.66868260
   0.96924921  0.36417792  0.38700447
   0.65171912  0.80784454  0.51472635
   0.76032695  0.71903333  0.20156420
   0.10019812  0.73598016  0.88471129
   0.07736105  0.39101690  0.03463210
   0.38816638  0.76923843  0.17901288
   0.39973575  0.86296710  0.33735140
   0.16456297  0.68371724  0.45950143
   0.15389907  0.58915113  0.30131775
   0.48230072  0.85862400  0.49745209
   0.55818946  0.00654272  0.57206943
   0.26788870  0.12812737  0.63073960
   0.19157565  0.97613164  0.55638725
   0.39860873  0.45974979  0.71927296
   0.66350203  0.24495029  0.88025666
   0.76380218  0.57115124  0.05772640
   0.89323960  0.70012836  0.06295862
   0.75304969  0.85262337  0.81969059
   0.62390799  0.72310498  0.81199679
   0.09254783  0.87943642  0.00762479
   0.13438285  0.93062578  0.17984912
   0.82225804  0.97006925  0.24123374
   0.78060986  0.91144228  0.07255801
   0.10955316  0.13628938  0.56482043
   0.81095238  0.90733576  0.57215093
   0.72812705  0.08278463  0.88628579
   0.68023748  0.14043612  0.05285540
   0.98628976  0.19910902  0.12199667
   0.03611328  0.13785871  0.95658553
   0.66599269  0.30195810  0.08783348
   0.52381838  0.38941617  0.16544926
   0.63088907  0.30730399  0.45480720
   0.77188425  0.21543178  0.37651371
   0.53940707  0.67575958  0.53601601
   0.23369893  0.45681199  0.53207036
   0.08345701  0.75296877  0.68949400
   0.99706535  0.90088252  0.73767322
   0.26662426  0.02434922  0.85668024
   0.35340983  0.86717577  0.81904252
   0.98207318  0.24993000  0.83266171
   0.85447609  0.25439906  0.69942321
   0.08751701  0.37195369  0.51394292
   0.21621472  0.32699112  0.63690346
   0.87804341  0.54105616  0.27607066
   0.72283471  0.62546873  0.60996347
   0.57916500  0.79021596  0.18168748
   0.47297603  0.93083292  0.12828092
   0.58309293  0.10624442  0.37151323
   0.68999787  0.96513750  0.42544094
   0.29729436  0.20071232  0.22550024
   0.21024173  0.25603679  0.07127240
   0.43664710  0.11441014  0.89452759
   0.52494836  0.06413036  0.04626629
   0.83713535  0.49238471  0.76774227
   0.27917373  0.21355356  0.90558214
 
 position of ions in cartesian coordinates  (Angst):
  12.60088589  6.02138731 11.88216831
   0.29685293  6.72040688 12.48174959
   0.38449342  7.99339743 11.90694708
  12.77468524  8.10715821 10.87677608
   1.30759630  8.93717364 12.34712557
   2.11928903  8.52313242 13.39416158
   2.04546924  7.20674409  0.47894954
   1.13761794  6.25389624  0.02881672
   2.89767374  7.17666091  1.69471275
   3.01492494  9.32007411  0.76713076
   3.65981085  9.07403392  3.13267622
   4.59311701 10.09910815  3.27668429
   4.67749152 10.81395868  4.47618628
   3.82322546 10.48175719  5.52407483
   2.89482737  9.44119377  5.38778606
   2.81315846  8.73809287  4.19663319
   4.46542814 12.28756128  7.04717750
   5.85352585 12.38972010  7.07823961
   6.43538028  0.05031139  7.62001786
   5.62536951  1.05918947  8.14886320
   4.23256162  0.96384263  8.07318822
   3.65800510 13.31110619  7.53533677
   7.18153504  2.08674529  9.84685492
   7.29914617  3.45740381 10.42279788
   6.33814094  4.26939189  9.81641615
   5.65280981  3.47061115  8.77395079
   6.13258393  5.60041434 10.17380088
   7.00671569  6.08551716 11.14056945
   7.98763687  5.28098691 11.72198000
   8.15870852  3.93625297 11.40749143
   8.84091552  6.13674148 12.57810220
   7.19903326  7.47927740 11.62930887
   9.26140814  8.59467818 12.57617408
  10.26621362  8.50374590  0.07762867
  11.25680692  9.47633641  0.10879777
  11.22548813 10.56258273 12.67343128
  10.18868695 10.66524462 11.74703120
   9.20802657  9.68002627 11.69230053
  12.58082379 11.97396630  0.45452498
   0.44958781 12.10737714  0.82977661
   0.76811421 12.50803628  2.13501745
  13.20824354 12.80880814  3.02812618
  11.87398190 12.78236433  2.59853072
  11.55496759 12.35120969  1.32521103
  12.55744235 12.33140549  5.32139460
  12.61066067 13.04886404  6.60343000
   0.19311652  0.49879209  6.50675811
   0.67483783  0.54837215  5.08165672
   0.61227419  1.19252479  7.64245353
  13.31585144  0.98884948  8.79168105
  12.15272140  0.22412608  8.76555897
  11.78704674 12.90971614  7.70831462
  11.45874287  0.33231526 10.06101366
   0.04728229  1.51872322 10.20690898
  11.92442120  1.50474996 12.22157620
  10.57499327  1.51856711 12.61972504
  10.21070569  1.93192562  0.42016594
  11.18267650  2.39857838  1.30865081
  12.52741689  2.36566466  0.93312023
  12.89972441  1.92709151 13.14636781
   9.78822518  3.39258861  3.07210325
   8.84048297  4.03492478  2.27123765
   7.77335162  4.71765437  2.86486877
   7.64395628  4.76307996  4.25163795
   8.58806974  4.10430501  5.04911095
   9.64904658  3.41781496  4.46798212
   5.40973005  5.39163595  5.41943736
   5.13503919  6.53489822  6.37056228
   6.24481095  7.38837241  6.36297473
   7.18741353  6.89738443  5.33242245
   6.39233279  8.47005323  7.23345328
   5.32319928  8.67990957  8.09378733
   4.16913950  7.89481170  8.05274931
   4.04282411  6.78969268  7.20223334
   3.16714577  8.52188512  8.96369748
   5.12582224  9.78162817  9.07210721
   3.06287215 10.81503804 10.04407382
   1.69902392 10.96843444  9.77298765
   1.02967596 12.13845127 10.12744897
   1.73322788 13.21976546 10.67034047
   3.06319989 13.02414932 11.05700075
   3.72087964 11.82657360 10.77072001
   1.49179452  3.67147950 10.06557362
   0.09225988  3.09344360 10.21499192
  12.56743428  3.61725653  9.22782788
  12.96617691  4.32818940  8.15132751
   0.90449615  4.55203886  7.87535991
   1.85986751  4.21056257  8.76823501
  11.07764137  5.89155466  7.94375984
  10.87064582  7.01484480  7.03108349
  11.51626211  6.72610273  5.81832477
  12.30418909  5.48262482  6.00325012
  11.39230599  7.54901751  4.70565127
  10.63389462  8.69621198  4.92358406
  10.11100982  9.03162148  6.17620192
  10.18844192  8.19839954  7.27569124
   9.33510683 10.27946637  6.05450649
  10.10095850  9.67705568  3.94719695
   8.61652978 11.70615793  4.17532381
   7.82207825 11.59080618  3.02979011
   7.02691830 12.66015989  2.62175400
   7.02994086  0.37763133  3.33925730
   7.86964464  0.50651647  4.45163435
   8.66391849 12.91843402  4.88193436
   5.58261541  1.73453581  1.94806605
   4.39382833  2.46224830  2.05500628
   3.75254759  2.87057528  0.89045685
   4.27862872  2.58282032 13.10464415
   5.46324647  1.85068237 13.02234913
   6.13492636  1.41636680  0.70388202
  12.06147627  6.91216378 10.96839179
   3.39801916  8.49546011  1.85705360
   6.18641381  2.17113907  8.83843809
   8.40241440  7.47342729 12.38024312
  13.38888359 13.02648142  4.42730800
  12.28272993  1.08061209 10.90586209
   6.71999410  5.64392320  4.91059807
   3.76799355  9.69061731  9.50542463
  12.04685702  5.05517102  7.34853156
   9.31070095 10.58935961  4.69262815
   3.78386477 11.11239952  6.74592049
  12.17561277  4.90027726 12.12524756
  12.53088425  9.01199566 10.09545569
   3.09913349  6.24649798  2.45583443
   3.32302701 10.49288640  0.63127127
  12.25522672 11.50699452 12.66903664
   7.76501148  1.07288350 10.18434533
   4.79669611  3.84506963  7.98586177
   9.75992814  5.77705471 13.29439090
   6.48500864  8.44800090 11.42264510
  10.93588030  2.77619048  2.62263495
  11.94757579 11.29756110  5.07782845
   1.50288781  1.28415789  4.58037544
  10.35003853 13.33947513 10.34451128
   2.25370680  3.74740966 11.03620681
   1.23347504  1.03912980 10.84316497
   4.71059721  4.44179865  5.12949944
   8.18199552  7.45495480  4.89215711
   2.02789451  8.12241721  9.17359067
   5.93928610 10.62131174  9.41506491
   6.20105422  1.44869239  3.15066229
  10.52359634  5.68801043  9.02181265
  13.05650334  4.91877888  5.22550065
   8.77913830 10.89959748  6.96095008
  10.24216606  9.69269852  2.73943355
   1.34974274  9.94399109 11.94250056
   1.04211053  5.26845299  0.47968820
   5.22888808 10.36823887  2.43734135
   5.38473604 11.63616568  4.57343475
   2.21678485  9.22565119  6.21284937
   2.07313424  7.94644866  4.07881358
   6.49694722 11.58305260  6.72996313
   7.51922465  0.10740077  7.70641844
   3.60865882  1.74721171  8.50084359
   2.58066562 13.16795213  7.52782058
   5.36955425  6.21739237  9.70462139
   8.93786281  3.32930575 11.86595706
  10.28897997  7.69577345  0.79685185
  12.03259770  9.43336680  0.87167727
  10.14413599 11.51307166 11.07055184
   8.40450182  9.76810410 10.96254890
   1.24668768 11.84691544  0.13232821
   1.81023633 12.54227394  2.45404114
  11.07642362 13.07567387  3.28226568
  10.51539185 12.28024478  1.00810454
   1.47576205  1.85494007  7.61313851
  10.92412802 12.24175164  7.73785218
   9.80840960  1.14501747 11.94171267
   9.16330169  1.89355835  0.71673076
  13.28605214  2.68625415  1.65009069
   0.48647258  1.88927352 12.89055685
   8.97141384  4.07055677  1.19335090
   7.05622079  5.25129548  2.24183814
   8.49854213  4.15492838  6.13693821
  10.39785143  2.91470512  5.07917306
   7.26621197  9.12103240  7.24328934
   3.14809734  6.17151364  7.18276505
   1.12422762 10.16626592  9.31335148
  13.43120731 12.16039600  9.96734245
   3.59162587  0.35685228 11.54093610
   4.76069165 11.70908142 11.06231194
  13.22925169  3.39478327 11.22498560
  11.51042457  3.45049776  9.43031502
   1.17891882  5.02779913  6.93571727
   2.91257211  4.42626100  8.59057244
  11.82789379  7.29772362  3.73709693
   9.73711787  8.44606779  8.23772265
   7.80178067 10.65091178  2.47407665
   6.37133675 12.54332761  1.75938634
   7.85469280  1.44370227  5.00813581
   9.29478136 13.01544308  5.76350674
   4.00477479  2.71133746  3.04441428
   2.83211152  3.45140506  0.96871443
   5.88195921  1.57131403 12.05380085
   7.07144246  0.86544146  0.62540084
  11.27683198  6.65864116 10.35863787
   3.76067651  2.90722147 12.20605265
 


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


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

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

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

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 WARNING: aliasing errors must be expected set NGX to    90 to avoid them
 WARNING: aliasing errors must be expected set NGY to    90 to avoid them
 WARNING: aliasing errors must be expected set NGZ to    90 to avoid them

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


 total amount of memory used by VASP MPI-rank0   689746. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      25703. kBytes
   fftplans  :      94700. kBytes
   grid      :     213561. kBytes
   one-center:        605. kBytes
   wavefun   :     325177. 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         2566
 Maximum index for augmentation-charges         1785 (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)  ---------------------------------------