vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex                        
  
 MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
  svn 13539
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2022.02.21  21:33:37
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 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 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         = 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 H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: No title
  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  0.239  0.500  0.328-  29 1.40  39 1.40
   2  0.239  0.501  0.673-  30 1.40  40 1.41
   3  0.764  0.500  0.673-  37 1.40  31 1.40
   4  0.764  0.500  0.328-  32 1.40  38 1.40
   5  0.500  0.762  0.673-  34 1.40  25 1.40
   6  0.500  0.237  0.329-  26 1.40  33 1.40
   7  0.500  0.762  0.329-  27 1.40  36 1.40
   8  0.501  0.237  0.673-  35 1.40  28 1.40
   9  0.246  0.500  0.457-  55 1.42  45 1.42  18 1.43
  10  0.245  0.500  0.544-  56 1.42  46 1.42  17 1.43
  11  0.757  0.500  0.544-  53 1.42  47 1.42  20 1.43
  12  0.757  0.500  0.457-  54 1.42  48 1.42  19 1.43
  13  0.500  0.754  0.544-  41 1.42  50 1.42  23 1.43
  14  0.500  0.244  0.457-  42 1.42  49 1.42  24 1.43
  15  0.500  0.754  0.457-  52 1.42  43 1.42  21 1.43
  16  0.500  0.244  0.544-  51 1.42  44 1.42  22 1.43
  17  0.244  0.500  0.587-  71 1.42  61 1.42  10 1.43
  18  0.245  0.500  0.413-  72 1.42  62 1.42   9 1.43
  19  0.757  0.500  0.413-  63 1.42  69 1.42  12 1.43
  20  0.757  0.500  0.588-  70 1.42  64 1.42  11 1.43
  21  0.500  0.755  0.413-  66 1.42  57 1.42  15 1.43
  22  0.500  0.244  0.588-  58 1.42  65 1.42  16 1.43
  23  0.500  0.755  0.588-  59 1.42  68 1.42  13 1.43
  24  0.500  0.244  0.413-  60 1.42  67 1.42  14 1.43
  25  0.541  0.756  0.654-  73 1.40   5 1.40  68 1.48
  26  0.541  0.243  0.347-  74 1.40   6 1.40  67 1.47
  27  0.460  0.756  0.347-   7 1.40  75 1.40  66 1.47
  28  0.460  0.243  0.654-  76 1.40   8 1.40  65 1.47
  29  0.245  0.459  0.347-   1 1.40  77 1.40  72 1.47
  30  0.245  0.541  0.653-   2 1.40  78 1.41  71 1.46
  31  0.758  0.459  0.654-  79 1.40   3 1.40  70 1.47
  32  0.758  0.541  0.347-   4 1.40  80 1.40  69 1.47
  33  0.460  0.243  0.347-  81 1.40   6 1.40  60 1.47
  34  0.460  0.756  0.654-   5 1.40  82 1.40  59 1.47
  35  0.541  0.244  0.654-  83 1.40   8 1.40  58 1.47
  36  0.541  0.755  0.347-  84 1.40   7 1.40  57 1.47
  37  0.758  0.540  0.654-  85 1.40   3 1.40  64 1.47
  38  0.757  0.460  0.347-  86 1.40   4 1.40  63 1.47
  39  0.245  0.541  0.347-   1 1.40  87 1.40  62 1.47
  40  0.245  0.460  0.654-  88 1.39   2 1.41  61 1.48
  41  0.540  0.751  0.522-  13 1.42  89 1.42  52 1.43
  42  0.540  0.248  0.479-  14 1.42  90 1.42  51 1.43
  43  0.460  0.752  0.479-  91 1.42  15 1.42  50 1.43
  44  0.460  0.247  0.522-  16 1.42  92 1.42  49 1.43
  45  0.249  0.460  0.479-  93 1.42   9 1.42  56 1.43
  46  0.248  0.540  0.522-  94 1.42  10 1.42  55 1.43
  47  0.753  0.460  0.522-  11 1.42  95 1.42  54 1.43
  48  0.754  0.540  0.479-  96 1.42  12 1.42  53 1.43
  49  0.460  0.247  0.479-  97 1.42  14 1.42  44 1.43
  50  0.460  0.752  0.522-  13 1.42  98 1.42  43 1.43
  51  0.540  0.248  0.522-  16 1.42  99 1.42  42 1.43
  52  0.540  0.751  0.479- 100 1.42  15 1.42  41 1.43
  53  0.754  0.540  0.522-  11 1.42 101 1.42  48 1.43
  54  0.753  0.460  0.479-  12 1.42 102 1.42  47 1.43
  55  0.248  0.540  0.478-   9 1.42 103 1.42  46 1.43
  56  0.249  0.460  0.522-  10 1.42 104 1.42  45 1.43
  57  0.540  0.752  0.392-  21 1.42 105 1.42  36 1.47
  58  0.541  0.246  0.609-  22 1.42 106 1.42  35 1.47
  59  0.460  0.753  0.609-  23 1.42 107 1.42  34 1.47
  60  0.460  0.246  0.392-  24 1.42 108 1.42  33 1.47
  61  0.247  0.460  0.609-  17 1.42 109 1.42  40 1.48
  62  0.248  0.540  0.392- 110 1.42  18 1.42  39 1.47
  63  0.754  0.460  0.392-  19 1.42 111 1.42  38 1.47
  64  0.755  0.540  0.609- 112 1.42  20 1.42  37 1.47
  65  0.460  0.246  0.609-  22 1.42 113 1.42  28 1.47
  66  0.460  0.753  0.392-  21 1.42 114 1.42  27 1.47
  67  0.540  0.246  0.392- 115 1.42  24 1.42  26 1.47
  68  0.540  0.753  0.609-  23 1.42 116 1.42  25 1.48
  69  0.755  0.540  0.392- 117 1.42  19 1.42  32 1.47
  70  0.755  0.460  0.609-  20 1.42 118 1.42  31 1.47
  71  0.247  0.541  0.609-  17 1.42 119 1.42  30 1.46
  72  0.248  0.460  0.392-  18 1.42 120 1.42  29 1.47
  73  0.581  0.749  0.672-  25 1.40 121 1.40
  74  0.581  0.250  0.329-  26 1.40 122 1.40
  75  0.419  0.750  0.328- 123 1.40  27 1.40
  76  0.419  0.250  0.673- 124 1.40  28 1.40
  77  0.251  0.419  0.328- 125 1.40  29 1.40
  78  0.253  0.581  0.673- 126 1.41  30 1.41
  79  0.751  0.419  0.673-  31 1.40 127 1.40
  80  0.751  0.581  0.328-  32 1.40 128 1.40
  81  0.419  0.250  0.329-  33 1.40 129 1.40
  82  0.419  0.749  0.673-  34 1.40 130 1.40
  83  0.581  0.250  0.673-  35 1.40 131 1.40
  84  0.581  0.749  0.329-  36 1.40 132 1.40
  85  0.751  0.581  0.673-  37 1.40 133 1.40
  86  0.750  0.419  0.328-  38 1.40 134 1.40
  87  0.251  0.581  0.328- 135 1.40  39 1.40
  88  0.252  0.420  0.672-  40 1.39 136 1.39
  89  0.579  0.742  0.544-  41 1.42 137 1.42 116 1.43
  90  0.579  0.257  0.457- 138 1.42  42 1.42 115 1.43
  91  0.421  0.743  0.457-  43 1.42 139 1.42 114 1.43
  92  0.421  0.257  0.544-  44 1.42 140 1.42 113 1.43
  93  0.258  0.421  0.457-  45 1.42 141 1.42 120 1.43
  94  0.257  0.579  0.543-  46 1.42 142 1.42 119 1.43
  95  0.744  0.421  0.544- 143 1.42  47 1.42 118 1.43
  96  0.744  0.579  0.457-  48 1.42 144 1.42 117 1.43
  97  0.421  0.257  0.457-  49 1.42 145 1.42 108 1.43
  98  0.421  0.743  0.544- 146 1.42  50 1.42 107 1.43
  99  0.579  0.257  0.544-  51 1.42 147 1.42 106 1.43
 100  0.579  0.742  0.457-  52 1.42 148 1.42 105 1.43
 101  0.744  0.579  0.544- 149 1.42  53 1.42 112 1.43
 102  0.744  0.421  0.457-  54 1.42 150 1.42 111 1.43
 103  0.258  0.579  0.457-  55 1.42 151 1.42 110 1.43
 104  0.258  0.421  0.544- 152 1.42  56 1.42 109 1.44
 105  0.579  0.742  0.413- 153 1.42  57 1.42 100 1.43
 106  0.579  0.257  0.588-  58 1.42 154 1.42  99 1.43
 107  0.421  0.743  0.588-  59 1.42 155 1.42  98 1.43
 108  0.421  0.256  0.413-  60 1.42 156 1.42  97 1.43
 109  0.258  0.421  0.588- 157 1.42  61 1.42 104 1.44
 110  0.257  0.579  0.413- 158 1.42  62 1.42 103 1.43
 111  0.744  0.421  0.413- 159 1.42  63 1.42 102 1.43
 112  0.745  0.579  0.588-  64 1.42 160 1.42 101 1.43
 113  0.421  0.256  0.588-  65 1.42 161 1.42  92 1.43
 114  0.421  0.743  0.413- 162 1.42  66 1.42  91 1.43
 115  0.579  0.257  0.413-  67 1.42 163 1.42  90 1.43
 116  0.579  0.742  0.588- 164 1.42  68 1.42  89 1.43
 117  0.745  0.579  0.413-  69 1.42 165 1.42  96 1.43
 118  0.744  0.421  0.588-  70 1.42 166 1.42  95 1.43
 119  0.256  0.579  0.587- 167 1.42  71 1.42  94 1.43
 120  0.258  0.421  0.413- 168 1.42  72 1.42  93 1.43
 121  0.618  0.730  0.654-  73 1.40 169 1.40 164 1.47
 122  0.618  0.269  0.347- 170 1.40  74 1.40 163 1.47
 123  0.382  0.732  0.347-  75 1.40 171 1.40 162 1.47
 124  0.383  0.269  0.654-  76 1.40 172 1.40 161 1.48
 125  0.270  0.382  0.347-  77 1.40 173 1.40 168 1.47
 126  0.270  0.617  0.653- 174 1.40  78 1.41 167 1.46
 127  0.732  0.382  0.654- 175 1.40  79 1.40 166 1.47
 128  0.732  0.618  0.347- 176 1.40  80 1.40 165 1.47
 129  0.383  0.268  0.347- 177 1.40  81 1.40 156 1.47
 130  0.383  0.730  0.654- 178 1.39  82 1.40 155 1.48
 131  0.618  0.269  0.654- 179 1.40  83 1.40 154 1.47
 132  0.618  0.730  0.347-  84 1.40 180 1.40 153 1.47
 133  0.732  0.617  0.654- 181 1.40  85 1.40 160 1.47
 134  0.731  0.383  0.347- 182 1.40  86 1.40 159 1.47
 135  0.269  0.618  0.347-  87 1.40 183 1.40 158 1.47
 136  0.270  0.383  0.654-  88 1.39 184 1.40 157 1.48
 137  0.616  0.726  0.522- 185 1.42  89 1.42 148 1.43
 138  0.616  0.273  0.479- 186 1.42  90 1.42 147 1.43
 139  0.384  0.728  0.479- 187 1.42  91 1.42 146 1.43
 140  0.385  0.272  0.522- 188 1.42  92 1.42 145 1.43
 141  0.274  0.384  0.479-  93 1.42 189 1.42 152 1.43
 142  0.272  0.616  0.522-  94 1.42 190 1.42 151 1.43
 143  0.728  0.384  0.522- 191 1.42  95 1.42 150 1.43
 144  0.729  0.616  0.479- 192 1.42  96 1.42 149 1.43
 145  0.385  0.272  0.479-  97 1.42 193 1.42 140 1.43
 146  0.384  0.728  0.522-  98 1.42 194 1.42 139 1.43
 147  0.616  0.273  0.522- 195 1.42  99 1.42 138 1.43
 148  0.616  0.726  0.479- 196 1.42 100 1.42 137 1.43
 149  0.729  0.616  0.522- 101 1.42 197 1.42 144 1.43
 150  0.728  0.384  0.479- 198 1.42 102 1.42 143 1.43
 151  0.273  0.616  0.478- 199 1.42 103 1.42 142 1.43
 152  0.274  0.384  0.522- 200 1.42 104 1.42 141 1.43
 153  0.617  0.728  0.392- 105 1.42 201 1.42 132 1.47
 154  0.617  0.272  0.609- 106 1.42 202 1.42 131 1.47
 155  0.384  0.728  0.609- 107 1.42 203 1.42 130 1.48
 156  0.384  0.271  0.392- 108 1.42 204 1.42 129 1.47
 157  0.273  0.384  0.609- 205 1.42 109 1.42 136 1.48
 158  0.272  0.617  0.392- 110 1.42 206 1.42 135 1.47
 159  0.729  0.384  0.392- 207 1.42 111 1.42 134 1.47
 160  0.730  0.616  0.609- 208 1.42 112 1.42 133 1.47
 161  0.384  0.271  0.609- 113 1.42 209 1.42 124 1.48
 162  0.383  0.729  0.392- 210 1.42 114 1.42 123 1.47
 163  0.617  0.272  0.392- 115 1.42 211 1.42 122 1.47
 164  0.617  0.728  0.609- 116 1.42 212 1.42 121 1.47
 165  0.730  0.616  0.392- 213 1.42 117 1.42 128 1.47
 166  0.729  0.384  0.609- 214 1.42 118 1.42 127 1.47
 167  0.271  0.617  0.609- 215 1.42 119 1.42 126 1.46
 168  0.272  0.384  0.392- 120 1.42 216 1.42 125 1.47
 169  0.654  0.711  0.673- 217 1.40 121 1.40
 170  0.654  0.288  0.328- 122 1.40 218 1.40
 171  0.346  0.713  0.328- 219 1.40 123 1.40
 172  0.346  0.288  0.673- 220 1.40 124 1.40
 173  0.288  0.346  0.328- 221 1.40 125 1.40
 174  0.288  0.653  0.674- 126 1.40 222 1.41
 175  0.713  0.346  0.673- 127 1.40 223 1.40
 176  0.713  0.654  0.329- 128 1.40 224 1.40
 177  0.346  0.287  0.329- 221 1.40 129 1.40
 178  0.347  0.711  0.672- 222 1.39 130 1.39
 179  0.654  0.288  0.673- 131 1.40 223 1.40
 180  0.655  0.712  0.329- 224 1.40 132 1.40
 181  0.713  0.654  0.673- 133 1.40 217 1.40
 182  0.712  0.346  0.328- 134 1.40 218 1.40
 183  0.288  0.655  0.328- 219 1.40 135 1.40
 184  0.289  0.346  0.673- 220 1.40 136 1.40
 185  0.650  0.705  0.544- 137 1.42 225 1.42 212 1.43
 186  0.650  0.294  0.457- 138 1.42 226 1.42 211 1.43
 187  0.350  0.707  0.457- 227 1.42 139 1.42 210 1.43
 188  0.351  0.293  0.544- 140 1.42 228 1.42 209 1.43
 189  0.294  0.350  0.457- 229 1.42 141 1.42 216 1.43
 190  0.293  0.651  0.544- 230 1.42 142 1.42 215 1.43
 191  0.707  0.350  0.544- 143 1.42 231 1.42 214 1.43
 192  0.707  0.650  0.457- 232 1.42 144 1.42 213 1.43
 193  0.350  0.293  0.457- 145 1.42 229 1.42 204 1.43
 194  0.350  0.707  0.544- 230 1.42 146 1.42 203 1.44
 195  0.650  0.294  0.544- 147 1.42 231 1.42 202 1.43
 196  0.650  0.706  0.457- 148 1.42 232 1.42 201 1.43
 197  0.707  0.650  0.544- 225 1.42 149 1.42 208 1.43
 198  0.707  0.350  0.457- 150 1.42 226 1.42 207 1.43
 199  0.293  0.651  0.457- 151 1.42 227 1.42 206 1.43
 200  0.294  0.350  0.544- 152 1.42 228 1.42 205 1.43
 201  0.651  0.706  0.413- 233 1.42 153 1.42 196 1.43
 202  0.650  0.294  0.588- 234 1.42 154 1.42 195 1.43
 203  0.350  0.707  0.588- 155 1.42 235 1.42 194 1.44
 204  0.350  0.293  0.413- 236 1.42 156 1.42 193 1.43
 205  0.294  0.350  0.588- 237 1.42 157 1.42 200 1.43
 206  0.293  0.651  0.413- 238 1.42 158 1.42 199 1.43
 207  0.707  0.350  0.413- 239 1.42 159 1.42 198 1.43
 208  0.708  0.650  0.588- 240 1.42 160 1.42 197 1.43
 209  0.350  0.293  0.588- 237 1.42 161 1.42 188 1.43
 210  0.349  0.708  0.413- 162 1.42 238 1.42 187 1.43
 211  0.650  0.294  0.413- 239 1.42 163 1.42 186 1.43
 212  0.651  0.706  0.588- 240 1.42 164 1.42 185 1.43
 213  0.708  0.650  0.413- 233 1.42 165 1.42 192 1.43
 214  0.707  0.350  0.588- 234 1.42 166 1.42 191 1.43
 215  0.293  0.651  0.588- 167 1.42 235 1.42 190 1.43
 216  0.294  0.350  0.413- 236 1.42 168 1.42 189 1.43
 217  0.684  0.683  0.654- 181 1.40 169 1.40 240 1.47
 218  0.683  0.317  0.347- 170 1.40 182 1.40 239 1.47
 219  0.317  0.684  0.347- 183 1.40 171 1.40 238 1.47
 220  0.317  0.317  0.654- 172 1.40 184 1.40 237 1.47
 221  0.317  0.316  0.347- 177 1.40 173 1.40 236 1.47
 222  0.317  0.682  0.654- 178 1.39 174 1.41 235 1.48
 223  0.684  0.317  0.654- 179 1.40 175 1.40 234 1.47
 224  0.684  0.683  0.347- 180 1.40 176 1.40 233 1.47
 225  0.681  0.680  0.522- 185 1.42 197 1.42 232 1.43
 226  0.680  0.320  0.479- 186 1.42 198 1.42 231 1.43
 227  0.319  0.681  0.479- 187 1.42 199 1.42 230 1.43
 228  0.320  0.320  0.522- 188 1.42 200 1.42 229 1.43
 229  0.320  0.319  0.479- 189 1.42 193 1.42 228 1.43
 230  0.319  0.681  0.522- 190 1.42 194 1.42 227 1.43
 231  0.681  0.320  0.522- 195 1.42 191 1.42 226 1.43
 232  0.681  0.680  0.479- 192 1.42 196 1.42 225 1.43
 233  0.682  0.681  0.392- 201 1.42 213 1.42 224 1.47
 234  0.682  0.319  0.609- 202 1.42 214 1.42 223 1.47
 235  0.318  0.681  0.609- 215 1.42 203 1.42 222 1.48
 236  0.319  0.318  0.392- 204 1.42 216 1.42 221 1.47
 237  0.319  0.319  0.609- 209 1.42 205 1.42 220 1.47
 238  0.319  0.682  0.392- 206 1.42 210 1.42 219 1.47
 239  0.681  0.319  0.392- 211 1.42 207 1.42 218 1.47
 240  0.682  0.681  0.609- 212 1.42 208 1.42 217 1.47
 241  0.348  0.560  0.804-
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =    30.6700000000
 C/A-ratio  =     1.0687968699
  
  Lattice vectors:
  
 A1 = (  30.6700000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  30.6700000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  32.7800000000)


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 tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 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 tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 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 :   30834.4709

  direct lattice vectors                    reciprocal lattice vectors
    30.670000000  0.000000000  0.000000000     0.032605152  0.000000000  0.000000000
     0.000000000 30.670000000  0.000000000     0.000000000  0.032605152  0.000000000
     0.000000000  0.000000000 32.780000000     0.000000000  0.000000000  0.030506406

  length of vectors
    30.670000000 30.670000000 32.780000000     0.032605152  0.032605152  0.030506406

  position of ions in fractional coordinates (direct lattice)
     0.238657280  0.499959130  0.328205520
     0.239198160  0.501029960  0.673476640
     0.764109980  0.499806810  0.672652660
     0.763658660  0.500129290  0.328420130
     0.500144920  0.762358040  0.672631770
     0.500351320  0.236766210  0.328598580
     0.500266720  0.761818130  0.328528460
     0.500514660  0.237120340  0.672828420
     0.245667690  0.500095980  0.456734110
     0.245105370  0.500219910  0.543721370
     0.756872840  0.499928060  0.544007530
     0.756779890  0.499997480  0.457013760
     0.500169850  0.754366290  0.544038820
     0.500332170  0.244242880  0.457181700
     0.500163030  0.754360290  0.457084830
     0.500374380  0.244351630  0.544150380
     0.244427150  0.500336790  0.587413710
     0.245220500  0.500063640  0.413016660
     0.757304880  0.500035720  0.413293660
     0.757487300  0.499892950  0.587720390
     0.500189500  0.755034200  0.413362900
     0.500416070  0.243783700  0.587856340
     0.500194040  0.755081320  0.587736450
     0.500335150  0.243567520  0.413466520
     0.540754870  0.755672650  0.654121150
     0.540893450  0.243275840  0.347203980
     0.459642600  0.755967490  0.347109890
     0.459946550  0.243395670  0.654147060
     0.244860700  0.459401510  0.346836200
     0.244722980  0.540705440  0.652999080
     0.757707470  0.459295670  0.653938660
     0.757696310  0.540706010  0.347091850
     0.459771770  0.242978530  0.347223460
     0.459671810  0.756061130  0.653819260
     0.541012090  0.243536000  0.654064960
     0.540817900  0.755309330  0.347101050
     0.757713690  0.540365620  0.654027510
     0.757131960  0.459563000  0.346979520
     0.244726900  0.540604890  0.346710100
     0.245190890  0.460314960  0.654277260
     0.540071320  0.750940620  0.522372640
     0.540243150  0.247729220  0.478842140
     0.460191680  0.751593710  0.478772680
     0.460414830  0.247323480  0.522491790
     0.248882950  0.460221200  0.478541220
     0.248092990  0.540148280  0.521904950
     0.753445790  0.460035020  0.522286880
     0.753773800  0.539921600  0.478748060
     0.460397890  0.247255080  0.478883970
     0.460188400  0.751548150  0.522376070
     0.540261240  0.247780440  0.522441160
     0.540070040  0.750917570  0.478771240
     0.753779170  0.539888080  0.522356010
     0.753362610  0.460072330  0.478677480
     0.248461500  0.540081960  0.478338340
     0.248715990  0.460277430  0.522171010
     0.540317850  0.752333040  0.391978810
     0.540530220  0.246480900  0.609223930
     0.460061670  0.752920930  0.609080630
     0.460203340  0.245876630  0.392074630
     0.247491220  0.460443080  0.609223010
     0.247549710  0.540192650  0.391589220
     0.754441740  0.459956700  0.391860810
     0.754962910  0.539986810  0.609166750
     0.460310950  0.246186510  0.609284480
     0.460038960  0.753020930  0.391971300
     0.540437500  0.246259440  0.392055130
     0.540278270  0.752513080  0.609219210
     0.754945680  0.540202250  0.391946830
     0.754823050  0.459771510  0.609092080
     0.246690780  0.540523970  0.608620570
     0.247772120  0.459909240  0.391706070
     0.581261680  0.748820710  0.672496730
     0.581336280  0.250181860  0.328580730
     0.419085380  0.749753880  0.328451830
     0.419472810  0.250235490  0.672625520
     0.251424760  0.418821070  0.328343820
     0.252512160  0.580550900  0.672957300
     0.750773230  0.418852800  0.672525730
     0.751098120  0.581235190  0.328497280
     0.419301560  0.249692630  0.328611310
     0.419442800  0.749246080  0.672939890
     0.581474550  0.250431780  0.672628080
     0.581328390  0.748549550  0.328591330
     0.750658650  0.580759750  0.672654400
     0.750035880  0.419140970  0.328398900
     0.251184400  0.581173430  0.328165330
     0.252257930  0.419788140  0.671973750
     0.578976600  0.741535300  0.544112120
     0.579104030  0.257363280  0.457123090
     0.421132200  0.742722800  0.457082130
     0.421489630  0.256723540  0.544206370
     0.258321750  0.421265010  0.456929740
     0.256976910  0.579260670  0.543474520
     0.743775720  0.421155110  0.543970790
     0.744332910  0.578876390  0.457099550
     0.421450410  0.256565090  0.457178880
     0.421149800  0.742518320  0.544075940
     0.579145610  0.257455590  0.544102600
     0.579008370  0.741503330  0.457095150
     0.744269510  0.578779510  0.544096170
     0.743585350  0.421237550  0.456968400
     0.257673340  0.579093420  0.456677580
     0.258219180  0.421460850  0.544079820
     0.579221770  0.742131050  0.413365850
     0.579365320  0.256862850  0.587824830
     0.421065990  0.742987090  0.587796580
     0.421269170  0.255943090  0.413452880
     0.257722640  0.421428110  0.587899990
     0.257286700  0.579219420  0.412958840
     0.744053580  0.421092530  0.413237050
     0.744739520  0.578901080  0.587825160
     0.421347160  0.256234300  0.587947820
     0.420987220  0.743377620  0.413345200
     0.579292560  0.256690620  0.413401870
     0.579173900  0.742213100  0.587850970
     0.744886640  0.579104510  0.413377690
     0.744421340  0.420938090  0.587697430
     0.256305980  0.579430150  0.587078080
     0.257792280  0.421018600  0.413194600
     0.617918910  0.730189800  0.654118000
     0.617877890  0.269017220  0.347080440
     0.382263860  0.731551210  0.347003950
     0.382772400  0.268780750  0.654303660
     0.269788680  0.382152920  0.347006220
     0.269586700  0.617435570  0.653081770
     0.731887050  0.382363820  0.653994140
     0.732437890  0.617792170  0.347137870
     0.382678900  0.268305750  0.347151710
     0.382850100  0.730498400  0.654313060
     0.618017080  0.269235200  0.654105610
     0.618066350  0.730194610  0.347116110
     0.731880510  0.617315450  0.654164330
     0.731330640  0.382579640  0.346958790
     0.269270220  0.618030280  0.346734700
     0.270372650  0.382717790  0.654271380
     0.615998800  0.726223650  0.522433020
     0.616000720  0.273008010  0.478774950
     0.383970090  0.727710340  0.478773450
     0.384549130  0.272160920  0.522471120
     0.273566760  0.384300850  0.478749000
     0.272255670  0.616387510  0.521962180
     0.727983450  0.384343100  0.522279920
     0.728671750  0.615725400  0.478824870
     0.384517300  0.272082130  0.478862190
     0.383976330  0.727558280  0.522420610
     0.616021790  0.273040420  0.522383040
     0.616021910  0.726230430  0.478817990
     0.728610610  0.615668670  0.522434580
     0.727893730  0.384378990  0.478662420
     0.272552430  0.616293020  0.478385800
     0.273574890  0.384417470  0.522392030
     0.616697410  0.727521820  0.391989760
     0.616678910  0.271845660  0.609219060
     0.383721950  0.728237210  0.609319180
     0.383935290  0.270838810  0.392030560
     0.272636120  0.384018120  0.609274980
     0.271764020  0.616754820  0.391609020
     0.728868200  0.383859980  0.391836790
     0.729523590  0.616097750  0.609271270
     0.384026220  0.271199310  0.609368010
     0.383498600  0.728975920  0.391875220
     0.616569180  0.271685520  0.391954070
     0.616589250  0.727500810  0.609245330
     0.729856540  0.616413660  0.391999600
     0.729284350  0.383698920  0.609120620
     0.271137480  0.616614230  0.608689850
     0.272421740  0.383535250  0.391869730
     0.654361290  0.711337740  0.672774490
     0.654168940  0.288154760  0.328471040
     0.345724420  0.712908890  0.328326460
     0.346302730  0.287816850  0.672809630
     0.288493810  0.345580190  0.328446540
     0.288467350  0.652714920  0.673615990
     0.712668050  0.346116560  0.672583790
     0.713335990  0.654151210  0.328585440
     0.346316830  0.287347660  0.328570160
     0.346564000  0.710988630  0.672140380
     0.654369850  0.288324900  0.672624550
     0.654691190  0.711587960  0.328559130
     0.712673340  0.653588140  0.672749680
     0.712170570  0.346278550  0.328368240
     0.287847460  0.654695750  0.328185960
     0.289002310  0.346117970  0.672968370
     0.650241560  0.705474420  0.544140870
     0.650034230  0.294059710  0.457038110
     0.349709840  0.707077410  0.456974680
     0.350550260  0.293339760  0.544144480
     0.294352460  0.350018070  0.457095700
     0.292987540  0.650624220  0.543819900
     0.706751860  0.350400740  0.544001630
     0.707376780  0.649659340  0.457142640
     0.350477470  0.293176080  0.457149290
     0.349701670  0.706796780  0.544165380
     0.650095430  0.294097190  0.544057190
     0.650316560  0.705538170  0.457139310
     0.707252710  0.649538560  0.544152340
     0.706622650  0.350435150  0.456978170
     0.293342900  0.650578890  0.456794540
     0.294419510  0.350234530  0.544095850
     0.650724850  0.706110260  0.413407110
     0.650486830  0.293590470  0.587792810
     0.349503310  0.706939610  0.587994800
     0.350114830  0.292622340  0.413415440
     0.294023910  0.349972130  0.587823340
     0.293010260  0.650859360  0.413069300
     0.707046780  0.350091220  0.413242820
     0.707645540  0.649842050  0.587884620
     0.350244940  0.292941750  0.587858510
     0.349437600  0.707572040  0.413230870
     0.650371230  0.293523120  0.413302040
     0.650573550  0.705977830  0.587868710
     0.707910010  0.650085830  0.413417610
     0.707303260  0.350016580  0.587738730
     0.292565580  0.650733250  0.587527770
     0.293849390  0.349575450  0.413355890
     0.683688390  0.682635290  0.654136850
     0.683305900  0.317111920  0.346995300
     0.316542610  0.683989690  0.346878260
     0.317397020  0.316769180  0.653913920
     0.317243780  0.316332810  0.347132150
     0.317002320  0.682369770  0.654436290
     0.683602780  0.317112280  0.654019400
     0.684119290  0.683005390  0.347177670
     0.680917850  0.679718200  0.522456040
     0.680483120  0.320109730  0.478705280
     0.319187170  0.681108810  0.478618870
     0.320251590  0.319554580  0.522443000
     0.320213040  0.319455260  0.478824460
     0.319128430  0.681051800  0.522261900
     0.680523930  0.320108550  0.522329180
     0.680973730  0.679767450  0.478842880
     0.682017960  0.680853210  0.392033020
     0.681542440  0.319157680  0.609147030
     0.318454260  0.681233070  0.609364230
     0.319267700  0.318388950  0.391998040
     0.319431960  0.318805260  0.609158820
     0.318503700  0.681976460  0.391740580
     0.681327030  0.319158480  0.391877240
     0.681741590  0.680601610  0.609269760
     0.348483310  0.559579460  0.803733760

  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
               198         198
               199         199
               200         200
               201         201
               202         202
               203         203
               204         204
               205         205
               206         206
               207         207
               208         208
               209         209
               210         210
               211         211
               212         212
               213         213
               214         214
               215         215
               216         216
               217         217
               218         218
               219         219
               220         220
               221         221
               222         222
               223         223
               224         224
               225         225
               226         226
               227         227
               228         228
               229         229
               230         230
               231         231
               232         232
               233         233
               234         234
               235         235
               236         236
               237         237
               238         238
               239         239
               240         240
               241         241

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 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=    604
   number of dos      NEDOS =    301   number of ions     NIONS =    241
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =   1127   max aug-charges    IRDMAX=   1577
   dimension x,y,z NGX =   150 NGY =  150 NGZ =  160
   dimension x,y,z NGXF=   300 NGYF=  300 NGZF=  320
   support grid    NGXF=   300 NGYF=  300 NGZF=  320
   ions per type =             240   1
   NGX,Y,Z   is equivalent  to a cutoff of   8.13,  8.13,  8.11 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  16.26, 16.26, 16.23 a.u.

 SYSTEM =  No title                                
 POSCAR =  No title                                

 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
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  50.02 50.02 53.46*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
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    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=  -0.215E-25a.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  1.00
  Ionic Valenz
   ZVAL   =   4.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =   0.77  0.32
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     961.0000    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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.41E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     127.94       863.41
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.515194  0.973575  3.611319  0.265424
  Thomas-Fermi vector in A             =   1.530520
 
 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



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


 Static calculation
 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          123
 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 :    30834.47
      direct lattice vectors                 reciprocal lattice vectors
    30.670000000  0.000000000  0.000000000     0.032605152  0.000000000  0.000000000
     0.000000000 30.670000000  0.000000000     0.000000000  0.032605152  0.000000000
     0.000000000  0.000000000 32.780000000     0.000000000  0.000000000  0.030506406

  length of vectors
    30.670000000 30.670000000 32.780000000     0.032605152  0.032605152  0.030506406


 
 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) 
   0.23865728  0.49995913  0.32820552
   0.23919816  0.50102996  0.67347664
   0.76410998  0.49980681  0.67265266
   0.76365866  0.50012929  0.32842013
   0.50014492  0.76235804  0.67263177
   0.50035132  0.23676621  0.32859858
   0.50026672  0.76181813  0.32852846
   0.50051466  0.23712034  0.67282842
   0.24566769  0.50009598  0.45673411
   0.24510537  0.50021991  0.54372137
   0.75687284  0.49992806  0.54400753
   0.75677989  0.49999748  0.45701376
   0.50016985  0.75436629  0.54403882
   0.50033217  0.24424288  0.45718170
   0.50016303  0.75436029  0.45708483
   0.50037438  0.24435163  0.54415038
   0.24442715  0.50033679  0.58741371
   0.24522050  0.50006364  0.41301666
   0.75730488  0.50003572  0.41329366
   0.75748730  0.49989295  0.58772039
   0.50018950  0.75503420  0.41336290
   0.50041607  0.24378370  0.58785634
   0.50019404  0.75508132  0.58773645
   0.50033515  0.24356752  0.41346652
   0.54075487  0.75567265  0.65412115
   0.54089345  0.24327584  0.34720398
   0.45964260  0.75596749  0.34710989
   0.45994655  0.24339567  0.65414706
   0.24486070  0.45940151  0.34683620
   0.24472298  0.54070544  0.65299908
   0.75770747  0.45929567  0.65393866
   0.75769631  0.54070601  0.34709185
   0.45977177  0.24297853  0.34722346
   0.45967181  0.75606113  0.65381926
   0.54101209  0.24353600  0.65406496
   0.54081790  0.75530933  0.34710105
   0.75771369  0.54036562  0.65402751
   0.75713196  0.45956300  0.34697952
   0.24472690  0.54060489  0.34671010
   0.24519089  0.46031496  0.65427726
   0.54007132  0.75094062  0.52237264
   0.54024315  0.24772922  0.47884214
   0.46019168  0.75159371  0.47877268
   0.46041483  0.24732348  0.52249179
   0.24888295  0.46022120  0.47854122
   0.24809299  0.54014828  0.52190495
   0.75344579  0.46003502  0.52228688
   0.75377380  0.53992160  0.47874806
   0.46039789  0.24725508  0.47888397
   0.46018840  0.75154815  0.52237607
   0.54026124  0.24778044  0.52244116
   0.54007004  0.75091757  0.47877124
   0.75377917  0.53988808  0.52235601
   0.75336261  0.46007233  0.47867748
   0.24846150  0.54008196  0.47833834
   0.24871599  0.46027743  0.52217101
   0.54031785  0.75233304  0.39197881
   0.54053022  0.24648090  0.60922393
   0.46006167  0.75292093  0.60908063
   0.46020334  0.24587663  0.39207463
   0.24749122  0.46044308  0.60922301
   0.24754971  0.54019265  0.39158922
   0.75444174  0.45995670  0.39186081
   0.75496291  0.53998681  0.60916675
   0.46031095  0.24618651  0.60928448
   0.46003896  0.75302093  0.39197130
   0.54043750  0.24625944  0.39205513
   0.54027827  0.75251308  0.60921921
   0.75494568  0.54020225  0.39194683
   0.75482305  0.45977151  0.60909208
   0.24669078  0.54052397  0.60862057
   0.24777212  0.45990924  0.39170607
   0.58126168  0.74882071  0.67249673
   0.58133628  0.25018186  0.32858073
   0.41908538  0.74975388  0.32845183
   0.41947281  0.25023549  0.67262552
   0.25142476  0.41882107  0.32834382
   0.25251216  0.58055090  0.67295730
   0.75077323  0.41885280  0.67252573
   0.75109812  0.58123519  0.32849728
   0.41930156  0.24969263  0.32861131
   0.41944280  0.74924608  0.67293989
   0.58147455  0.25043178  0.67262808
   0.58132839  0.74854955  0.32859133
   0.75065865  0.58075975  0.67265440
   0.75003588  0.41914097  0.32839890
   0.25118440  0.58117343  0.32816533
   0.25225793  0.41978814  0.67197375
   0.57897660  0.74153530  0.54411212
   0.57910403  0.25736328  0.45712309
   0.42113220  0.74272280  0.45708213
   0.42148963  0.25672354  0.54420637
   0.25832175  0.42126501  0.45692974
   0.25697691  0.57926067  0.54347452
   0.74377572  0.42115511  0.54397079
   0.74433291  0.57887639  0.45709955
   0.42145041  0.25656509  0.45717888
   0.42114980  0.74251832  0.54407594
   0.57914561  0.25745559  0.54410260
   0.57900837  0.74150333  0.45709515
   0.74426951  0.57877951  0.54409617
   0.74358535  0.42123755  0.45696840
   0.25767334  0.57909342  0.45667758
   0.25821918  0.42146085  0.54407982
   0.57922177  0.74213105  0.41336585
   0.57936532  0.25686285  0.58782483
   0.42106599  0.74298709  0.58779658
   0.42126917  0.25594309  0.41345288
   0.25772264  0.42142811  0.58789999
   0.25728670  0.57921942  0.41295884
   0.74405358  0.42109253  0.41323705
   0.74473952  0.57890108  0.58782516
   0.42134716  0.25623430  0.58794782
   0.42098722  0.74337762  0.41334520
   0.57929256  0.25669062  0.41340187
   0.57917390  0.74221310  0.58785097
   0.74488664  0.57910451  0.41337769
   0.74442134  0.42093809  0.58769743
   0.25630598  0.57943015  0.58707808
   0.25779228  0.42101860  0.41319460
   0.61791891  0.73018980  0.65411800
   0.61787789  0.26901722  0.34708044
   0.38226386  0.73155121  0.34700395
   0.38277240  0.26878075  0.65430366
   0.26978868  0.38215292  0.34700622
   0.26958670  0.61743557  0.65308177
   0.73188705  0.38236382  0.65399414
   0.73243789  0.61779217  0.34713787
   0.38267890  0.26830575  0.34715171
   0.38285010  0.73049840  0.65431306
   0.61801708  0.26923520  0.65410561
   0.61806635  0.73019461  0.34711611
   0.73188051  0.61731545  0.65416433
   0.73133064  0.38257964  0.34695879
   0.26927022  0.61803028  0.34673470
   0.27037265  0.38271779  0.65427138
   0.61599880  0.72622365  0.52243302
   0.61600072  0.27300801  0.47877495
   0.38397009  0.72771034  0.47877345
   0.38454913  0.27216092  0.52247112
   0.27356676  0.38430085  0.47874900
   0.27225567  0.61638751  0.52196218
   0.72798345  0.38434310  0.52227992
   0.72867175  0.61572540  0.47882487
   0.38451730  0.27208213  0.47886219
   0.38397633  0.72755828  0.52242061
   0.61602179  0.27304042  0.52238304
   0.61602191  0.72623043  0.47881799
   0.72861061  0.61566867  0.52243458
   0.72789373  0.38437899  0.47866242
   0.27255243  0.61629302  0.47838580
   0.27357489  0.38441747  0.52239203
   0.61669741  0.72752182  0.39198976
   0.61667891  0.27184566  0.60921906
   0.38372195  0.72823721  0.60931918
   0.38393529  0.27083881  0.39203056
   0.27263612  0.38401812  0.60927498
   0.27176402  0.61675482  0.39160902
   0.72886820  0.38385998  0.39183679
   0.72952359  0.61609775  0.60927127
   0.38402622  0.27119931  0.60936801
   0.38349860  0.72897592  0.39187522
   0.61656918  0.27168552  0.39195407
   0.61658925  0.72750081  0.60924533
   0.72985654  0.61641366  0.39199960
   0.72928435  0.38369892  0.60912062
   0.27113748  0.61661423  0.60868985
   0.27242174  0.38353525  0.39186973
   0.65436129  0.71133774  0.67277449
   0.65416894  0.28815476  0.32847104
   0.34572442  0.71290889  0.32832646
   0.34630273  0.28781685  0.67280963
   0.28849381  0.34558019  0.32844654
   0.28846735  0.65271492  0.67361599
   0.71266805  0.34611656  0.67258379
   0.71333599  0.65415121  0.32858544
   0.34631683  0.28734766  0.32857016
   0.34656400  0.71098863  0.67214038
   0.65436985  0.28832490  0.67262455
   0.65469119  0.71158796  0.32855913
   0.71267334  0.65358814  0.67274968
   0.71217057  0.34627855  0.32836824
   0.28784746  0.65469575  0.32818596
   0.28900231  0.34611797  0.67296837
   0.65024156  0.70547442  0.54414087
   0.65003423  0.29405971  0.45703811
   0.34970984  0.70707741  0.45697468
   0.35055026  0.29333976  0.54414448
   0.29435246  0.35001807  0.45709570
   0.29298754  0.65062422  0.54381990
   0.70675186  0.35040074  0.54400163
   0.70737678  0.64965934  0.45714264
   0.35047747  0.29317608  0.45714929
   0.34970167  0.70679678  0.54416538
   0.65009543  0.29409719  0.54405719
   0.65031656  0.70553817  0.45713931
   0.70725271  0.64953856  0.54415234
   0.70662265  0.35043515  0.45697817
   0.29334290  0.65057889  0.45679454
   0.29441951  0.35023453  0.54409585
   0.65072485  0.70611026  0.41340711
   0.65048683  0.29359047  0.58779281
   0.34950331  0.70693961  0.58799480
   0.35011483  0.29262234  0.41341544
   0.29402391  0.34997213  0.58782334
   0.29301026  0.65085936  0.41306930
   0.70704678  0.35009122  0.41324282
   0.70764554  0.64984205  0.58788462
   0.35024494  0.29294175  0.58785851
   0.34943760  0.70757204  0.41323087
   0.65037123  0.29352312  0.41330204
   0.65057355  0.70597783  0.58786871
   0.70791001  0.65008583  0.41341761
   0.70730326  0.35001658  0.58773873
   0.29256558  0.65073325  0.58752777
   0.29384939  0.34957545  0.41335589
   0.68368839  0.68263529  0.65413685
   0.68330590  0.31711192  0.34699530
   0.31654261  0.68398969  0.34687826
   0.31739702  0.31676918  0.65391392
   0.31724378  0.31633281  0.34713215
   0.31700232  0.68236977  0.65443629
   0.68360278  0.31711228  0.65401940
   0.68411929  0.68300539  0.34717767
   0.68091785  0.67971820  0.52245604
   0.68048312  0.32010973  0.47870528
   0.31918717  0.68110881  0.47861887
   0.32025159  0.31955458  0.52244300
   0.32021304  0.31945526  0.47882446
   0.31912843  0.68105180  0.52226190
   0.68052393  0.32010855  0.52232918
   0.68097373  0.67976745  0.47884288
   0.68201796  0.68085321  0.39203302
   0.68154244  0.31915768  0.60914703
   0.31845426  0.68123307  0.60936423
   0.31926770  0.31838895  0.39199804
   0.31943196  0.31880526  0.60915882
   0.31850370  0.68197646  0.39174058
   0.68132703  0.31915848  0.39187724
   0.68174159  0.68060161  0.60926976
   0.34848331  0.55957946  0.80373376
 
 position of ions in cartesian coordinates  (Angst):
   7.31961878 15.33374652 10.75857695
   7.33620757 15.36658887 22.07656426
  23.43525309 15.32907486 22.04955419
  23.42141110 15.33896532 10.76561186
  15.33944470 23.38152109 22.04886942
  15.34577498  7.26161966 10.77146145
  15.34318030 23.36496205 10.76916292
  15.35078462  7.27248083 22.05531561
   7.53462805 15.33794371 14.97174413
   7.51738170 15.34174464 17.82318651
  23.21329000 15.33279360 17.83256683
  23.21043923 15.33492271 14.98091105
  15.34020930 23.13641411 17.83359252
  15.34518765  7.49092913 14.98641613
  15.34000013 23.13623009 14.98324073
  15.34648223  7.49426449 17.83724946
   7.49658069 15.34532935 19.25542141
   7.52091274 15.33695184 13.53868611
  23.22654067 15.33609553 13.54776617
  23.23213549 15.33171678 19.26547438
  15.34081196 23.15689891 13.55003586
  15.34776087  7.47684608 19.26993083
  15.34095121 23.15834408 19.26600083
  15.34527905  7.47021584 13.55343253
  16.58495186 23.17648018 21.44209130
  16.58920211  7.46127001 11.38134646
  14.09723854 23.18552292 11.37826219
  14.10656069  7.46494520 21.44294063
   7.50987767 14.08984431 11.36929064
   7.50565380 16.58343584 21.40530984
  23.23888810 14.08659820 21.43610927
  23.23854583 16.58345333 11.37767084
  14.10120019  7.45215152 11.38198502
  14.09813441 23.18839486 21.43219534
  16.59284080  7.46924912 21.44024939
  16.58688499 23.16533715 11.37797242
  23.23907887 16.57301357 21.43902178
  23.22123721 14.09479721 11.37398867
   7.50577402 16.58035198 11.36515708
   7.52000460 14.11785982 21.44720858
  16.56398738 23.03134882 17.12337514
  16.56925741  7.59785518 15.69644535
  14.11407883 23.05137909 15.69416845
  14.12092284  7.58541113 17.12728088
   7.63324008 14.11498420 15.68658119
   7.60901200 16.56634775 17.10804426
  23.10818238 14.10927406 17.12056393
  23.11824245 16.55939547 15.69336141
  14.12040329  7.58331330 15.69781654
  14.11397823 23.04998176 17.12348757
  16.56981223  7.59942609 17.12562122
  16.56394813 23.03064187 15.69412125
  23.11840714 16.55836741 17.12283001
  23.10563125 14.11041836 15.69104779
   7.62031420 16.56431371 15.67993079
   7.62811941 14.11670878 17.11676571
  16.57154846 23.07405434 12.84906539
  16.57806185  7.55956920 19.97036043
  14.11009142 23.09208492 19.96566305
  14.11443644  7.54103624 12.85220637
   7.59055572 14.12178926 19.97033027
   7.59234961 16.56770858 12.83629463
  23.13872817 14.10687199 12.84519735
  23.15471245 16.56139546 19.96848607
  14.11773684  7.55054026 19.97234525
  14.10939490 23.09515192 12.84881921
  16.57521813  7.55277702 12.85156716
  16.57033454 23.07957616 19.97020570
  23.15418401 16.56800301 12.84801709
  23.15042294 14.10119221 19.96603838
   7.56600622 16.57787016 19.95058228
   7.59917092 14.10541639 12.84012497
  17.82729573 22.96633118 22.04444281
  17.82958371  7.67307765 10.77087633
  12.85334860 22.99495150 10.76665099
  12.86523108  7.67472248 22.04866455
   7.71119739 12.84524222 10.76311042
   7.74454795 17.80549610 22.05954029
  23.02621496 12.84621538 22.04539343
  23.03617934 17.82648328 10.76814084
  12.85997885  7.65807296 10.77187874
  12.86431068 22.97937727 22.05896959
  17.83382445  7.68074269 22.04874846
  17.82934172 22.95801470 10.77122380
  23.02270080 17.81190153 22.04961123
  23.00360044 12.85505355 10.76491594
   7.70382555 17.82458910 10.75725952
   7.73675071 12.87490225 22.02729952
  17.75721232 22.74288765 17.83599529
  17.76112060  7.89333180 14.98449489
  12.91612457 22.77930828 14.98315222
  12.92708695  7.87371097 17.83908481
   7.92272807 12.92019786 14.97815688
   7.88148183 17.76592475 17.81509477
  22.81160133 12.91682722 17.83136250
  22.82869035 17.75413888 14.98372325
  12.92588407  7.86885131 14.98632369
  12.91666437 22.77303687 17.83480931
  17.76239586  7.89616295 17.83568323
  17.75818671 22.74190713 14.98357902
  22.82674587 17.75116757 17.83547245
  22.80576268 12.91935566 14.97942415
   7.90284134 17.76079519 14.96989107
   7.91958225 12.92620427 17.83493650
  17.76473169 22.76115930 13.55013256
  17.76913436  7.87798361 19.26889793
  12.91409391 22.78741405 19.26797189
  12.92032544  7.84977457 13.55298541
   7.90435337 12.92520013 19.27136167
   7.89098309 17.76465961 13.53679078
  22.82012330 12.91490790 13.54591050
  22.84116108 17.75489612 19.26890874
  12.92271740  7.85870598 19.27292954
  12.91167804 22.79939161 13.54945566
  17.76690282  7.87270132 13.55131330
  17.76326351 22.76367578 19.26975480
  22.84567325 17.76113532 13.55052068
  22.83140250 12.91017122 19.26472176
   7.86090441 17.77112270 19.24441946
   7.90648923 12.91264046 13.54451899
  18.95157297 22.39492117 21.44198804
  18.95031489  8.25075814 11.37729682
  11.72403259 22.43667561 11.37478948
  11.73962951  8.24350560 21.44807397
   8.27441882 11.72063006 11.37486389
   8.26822409 18.93674893 21.40802042
  22.44697582 11.72709836 21.43792791
  22.46387009 18.94768585 11.37917938
  11.73676186  8.22893735 11.37963305
  11.74201257 22.40438593 21.44838211
  18.95458384  8.25744358 21.44158190
  18.95609495 22.39506869 11.37846609
  22.44677524 18.93306485 21.44350674
  22.42991073 11.73371756 11.37330914
   8.25851765 18.95498869 11.36596347
   8.29232918 11.73795462 21.44701584
  18.89268320 22.27327935 17.12535440
  18.89274208  8.37315567 15.69424286
  11.77636266 22.31887613 15.69419369
  11.79412182  8.34717542 17.12660331
   8.39029253 11.78650707 15.69339222
   8.35008140 18.90460493 17.10992026
  22.32725241 11.78780288 17.12033578
  22.34836257 18.88429802 15.69587924
  11.79314559  8.34475893 15.69710259
  11.77655404 22.31421245 17.12494760
  18.89338830  8.37414968 17.12371605
  18.89339198 22.27348729 15.69565371
  22.34648741 18.88255811 17.12540553
  22.32450070 11.78890362 15.69055413
   8.35918303 18.90170692 15.68148652
   8.39054188 11.79008380 17.12401074
  18.91410956 22.31309422 12.84942433
  18.91354217  8.33750639 19.97020079
  11.76875221 22.33503523 19.97348272
  11.77529534  8.30662630 12.85076176
   8.36174980 11.77783574 19.97203384
   8.33500249 18.91587033 12.83694368
  22.35438769 11.77298559 12.84440998
  22.37448851 18.89571799 19.97191223
  11.77808417  8.31768284 19.97508337
  11.76190206 22.35769147 12.84566971
  18.91017675  8.33259490 12.84825441
  18.91079230 22.31244984 19.97106192
  22.38470008 18.90540695 12.84974689
  22.36715101 11.76804588 19.96697392
   8.31578651 18.91155843 19.95285328
   8.35517477 11.76302612 12.84548975
  20.06926076 21.81672849 22.05354778
  20.06336139  8.83770649 10.76728069
  10.60336796 21.86491566 10.76254136
  10.62110473  8.82734279 22.05469967
   8.84810515 10.59894443 10.76647758
   8.84729362 20.01876660 22.08113215
  21.85752909 10.61539490 22.04729664
  21.87801481 20.06281761 10.77103072
  10.62153718  8.81295273 10.77052984
  10.62911788 21.80602128 22.03276166
  20.06952330  8.84292468 22.04863275
  20.07937880 21.82440273 10.77016828
  21.85769134 20.04554825 22.05273451
  21.84227138 10.62036313 10.76391091
   8.82828160 20.07951865 10.75793577
   8.86370085 10.61543814 22.05990317
  19.94290865 21.63690046 17.83693772
  19.93654983  9.01881131 14.98170925
  10.72560079 21.68606416 14.97963001
  10.75137647  8.99673044 17.83705605
   9.02778995 10.73505421 14.98359705
   8.98592785 19.95464483 17.82641632
  21.67607955 10.74679070 17.83237343
  21.69524584 19.92505196 14.98513574
  10.74914400  8.99171037 14.98535373
  10.72535022 21.67745724 17.83774116
  19.93842684  9.01996082 17.83419469
  19.94520890 21.63885567 14.98502658
  21.69144062 19.92134764 17.83731371
  21.67211668 10.74784605 14.97974441
   8.99682674 19.95325456 14.97372502
   9.02984637 10.74169304 17.83546196
  19.95773115 21.65640167 13.55148507
  19.95043108  9.00441971 19.26784831
  10.71926652 21.68183784 19.27446954
  10.73802184  8.97472717 13.55175812
   9.01771332 10.73364523 19.26884909
   8.98662467 19.96185657 13.54041165
  21.68512474 10.73729772 13.54609964
  21.70348871 19.93065567 19.27085784
  10.74201231  8.98452347 19.27000196
  10.71725119 21.70123447 13.54570792
  19.94688562  9.00235409 13.54804087
  19.95309078 21.65234005 19.27033631
  21.71160001 19.93813241 13.55182926
  21.69299098 10.73500851 19.26607557
   8.97298634 19.95798878 19.25916030
   9.01236079 10.72147905 13.54980607
  20.96872292 20.93642434 21.44260594
  20.95699195  9.72582259 11.37450593
   9.70836185 20.97796379 11.37066936
   9.73456660  9.71531075 21.43529830
   9.72986673  9.70192728 11.37899188
   9.72246115 20.92828085 21.45242159
  20.96609726  9.72583363 21.43875593
  20.98193862 20.94777531 11.38048402
  20.88375046 20.84695719 17.12610899
  20.87041729  9.81776542 15.69195908
   9.78947050 20.88960720 15.68912656
   9.82211627  9.80073897 17.12568154
   9.82093394  9.79769282 15.69586580
   9.78766895 20.88785871 17.11974508
  20.87166893  9.81772923 17.12195052
  20.88546430 20.84846769 15.69646961
  20.91749083 20.88176795 12.85084240
  20.90290663  9.78856605 19.96783964
   9.76699215 20.89341826 19.97495946
   9.79194036  9.76498910 12.84969575
   9.79697821  9.77775732 19.96822612
   9.76850848 20.91621803 12.84125621
  20.89630001  9.78859058 12.84573593
  20.90901457 20.87405138 19.97186273
  10.68798312 17.16230204 26.34639265
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  559847

 maximum and minimum number of plane-waves per node :    559847   559847

 maximum number of plane-waves:    559847
 maximum index in each direction: 
   IXMAX=   50   IYMAX=   50   IZMAX=   53
   IXMIN=  -50   IYMIN=  -50   IZMIN=  -53

 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   210 to avoid them
 WARNING: aliasing errors must be expected set NGY to   210 to avoid them
 WARNING: aliasing errors must be expected set NGZ to   216 to avoid them