vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 09 01 
  08:26:46 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       2
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.11000000      0.73000000      0.32000000
        0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.10700000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
            7.66310000       0.00000000       0.00000000 
            0.00000000      19.66310000       0.00000000 
            0.00000000       0.00000000      10.83726000 
    
       1632.96160543 
    
            0.13049549       0.00000000       0.00000000 
            0.00000000       0.05085668       0.00000000 
            0.00000000       0.00000000       0.09227425 
    
   
   
           0.87602197       0.31374035       0.02671825 
           0.88432013       0.09435221       0.17299418 
           0.16189600       0.43773614       0.01900105 
           0.44042619       0.24903703       0.44580200 
           0.89069042       0.38376087       0.21174854 
           0.86360833       0.38111438       0.30596101 
           0.10745464       0.31844323       0.23672170 
           0.25486354       0.42349871       0.44950144 
           0.01702609       0.60640073       0.06554975 
           0.84648871       0.25598379       0.88046965 
           0.01780356       0.47312701       0.73800938 
           0.99977527       0.30351442       0.71034129 
           0.88707533       0.29572313       0.62245486 
           0.86302221       0.30062008       0.17051125 
           0.36474575       0.30991690       0.36296730 
           0.97986912       0.26721714       0.84230144 
           0.39112636       0.43369420       0.07183050 
           0.42341508       0.00140402       0.55533409 
           0.61799827       0.44427439       0.97906193 
           0.37307446       0.24379346       0.44775409 
           0.37721786       0.33378557       0.16609494 
           0.35077804       0.58828945       0.46870692 
           0.60540876       0.31985317       0.23695771 
           0.50547380       0.41352002       0.44207553 
           0.20734396       0.22333249       0.78188103 
           0.33523339       0.21235793       0.77502049 
           0.88011671       0.51701482       0.74160042 
           0.72445830       0.32492924       0.70604024 
           0.38177567       0.53167719       0.11411415 
           0.38352049       0.36519498       0.94145059 
           0.41534380       0.30606646       0.36824279 
           0.80408498       0.26292062       0.89632338 
           0.14589652       0.19827453       0.28560638 
           0.49719208       0.35701059       0.69826857 
           0.21710106       0.90864804       0.61119822 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
          23 
          24 
          25 
          26 
          27 
          28 
          29 
          30 
          31 
          32 
          33 
          34 
          35 
  
 
 
  
          2        1        2 
         0.00000000       0.00000000       0.00000000 
         0.50000000       0.00000000       0.00000000 
         0.00000000       1.00000000       0.00000000 
         0.00000000       0.00000000       0.50000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.50000000       0.00000000       0.00000000 
          0.00000000       0.00000000       0.50000000 
          0.50000000       0.00000000       0.50000000 
  
  
          0.25000000 
          0.25000000 
          0.25000000 
          0.25000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       605.39200000
         0.00001000
       38
       10
       88
       -1
       -1
       136.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         2
     F  
          0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.10700000
         -1.00000000
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
       200
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000003
           0.30000000
          4
           0.40000000
    
   
   
          0.40000000
          1.00000000
          0.10000000
          1.60000000
          1.00000000
    
          4
      F  
        -45
         100.00000000
          1
          1
          5
    
   
   
     F  
     F  
         0
          1.00000000
       -100.00000000   -100.00000000   -100.00000000
          0.00000000
   
  
  
       40
       96
       54
       80
      192
      108
    F  
  
  
        0
       -1
        0
        2
         0.00000000
        -0.02000000
        0
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
        1
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         1.11000000      0.73000000      0.32000000
      301
        10.00000000
       -10.00000000
         0.00000000
  
  
        1
    F  
    F  
    F  
    F  
    F  
    F  
    F  
    F  
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
        4
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        28.08500000     16.00000000      1.00000000
         0.00000000      0.00000000      0.00000000
         1.00000000      1.00000000      1.00000000
    T  
  
   T  
   F  
       0
   F  
       0
  
   --
        1
    F  
   
    F  
    F  
    F  
    F  
    F  
        -1.00000000
        0
        0
         0.00000000
         0.00000000
         0.00000000
         1.00000000
         1.00000000
         1.00000000
         1.00000000
        1
        1
        1
    F  
    F  
    F  
        0
        0
    F  
         0.00000000
         0.00000000
        0
  
  
    F  
        -0.84910000
         0.12340000
         1.00000000
         0.00000000
  
  
        0
        27.99362752
         1.00000000
  
  
    F  
    F  
    F  
    F  
        0
         0.10000000
        -1.00000000
         0.00200000
        -0.10000000
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
    F  
         0.00000000      0.00000000      0.00000000
    T  
    F  
    F  
    F  
    T  
        0
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000
  
  
    F  
    F  
    F  
    F  
    T  
        0
       -1     0     0     0
    F  
    F  
    F  
    F  
    F  
    F  
        2
    F  
    F  
    F  
    F  
    F  
    F  
        -2.00000000
        -2.00000000
        -1.00000000
    F  
       -1
         0.00000000
        0
        0
       -1
       -1
       -1
      200
        1
        3
        4
        0
       -30.00000000
       -30.00000000
      -200.00000000
        0
        -0.10000000
    F  
    F  
    F  
    F  
    F  
    F  
    F  
        1
        1
        1
     2800
        0
       -1
       -1
         0.80000001
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
    F  
  
 
 
        35 
         3 
  
   ion
   element
   atomtype
   
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    O    2
    H    3
    H    3
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      32Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       1O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       2H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
           7.66310000       0.00000000       0.00000000 
           0.00000000      19.66310000       0.00000000 
           0.00000000       0.00000000      10.83726000 
   
      1632.96160543 
   
           0.13049549       0.00000000       0.00000000 
           0.00000000       0.05085668       0.00000000 
           0.00000000       0.00000000       0.09227425 
   
  
  
          0.87602197       0.31374035       0.02671825 
          0.88432013       0.09435221       0.17299418 
          0.16189600       0.43773614       0.01900105 
          0.44042619       0.24903703       0.44580200 
          0.89069042       0.38376087       0.21174854 
          0.86360833       0.38111438       0.30596101 
          0.10745464       0.31844323       0.23672170 
          0.25486354       0.42349871       0.44950144 
          0.01702609       0.60640073       0.06554975 
          0.84648871       0.25598379       0.88046965 
          0.01780356       0.47312701       0.73800938 
          0.99977527       0.30351442       0.71034129 
          0.88707533       0.29572313       0.62245486 
          0.86302221       0.30062008       0.17051125 
          0.36474575       0.30991690       0.36296730 
          0.97986912       0.26721714       0.84230144 
          0.39112636       0.43369420       0.07183050 
          0.42341508       0.00140402       0.55533409 
          0.61799827       0.44427439       0.97906193 
          0.37307446       0.24379346       0.44775409 
          0.37721786       0.33378557       0.16609494 
          0.35077804       0.58828945       0.46870692 
          0.60540876       0.31985317       0.23695771 
          0.50547380       0.41352002       0.44207553 
          0.20734396       0.22333249       0.78188103 
          0.33523339       0.21235793       0.77502049 
          0.88011671       0.51701482       0.74160042 
          0.72445830       0.32492924       0.70604024 
          0.38177567       0.53167719       0.11411415 
          0.38352049       0.36519498       0.94145059 
          0.41534380       0.30606646       0.36824279 
          0.80408498       0.26292062       0.89632338 
          0.14589652       0.19827453       0.28560638 
          0.49719208       0.35701059       0.69826857 
          0.21710106       0.90864804       0.61119822 
  
 
 
  
       5.85    5.94
       6.35    6.43
   
         24.76344702 
       9902.70920435 
     -11527.18801549 
       -275.64636747 
       3170.77583059 
      -2609.60722799 
         -0.00904915 
       -263.10326258 
       3755.32434067 
       2178.01889996 
       2178.02794911 
       2178.02191634 
   
  
  
       7.96    8.01
       7.96    8.01
   
       1230.16765775 
       1230.16627249 
       1230.16719600 
   
  
  
       9.96   10.02
       9.97   10.02
   
        954.91740276 
        954.92698606 
        954.92059720 
   
  
  
       7.91    7.97
       7.91    7.97
   
        926.39631221 
        926.45436240 
        926.41566227 
   
  
  
       8.41    8.46
       8.52    8.58
   
        924.66988111 
        924.72442456 
        924.68806226 
   
  
  
       9.02    9.08
       9.57    9.63
   
       1043.21600212 
       1043.20539748 
       1043.21246724 
   
  
  
       8.70    8.76
       9.27    9.32
   
       1011.94705981 
       1011.92613177 
       1011.94008379 
   
  
  
       7.92    7.98
       8.49    8.54
   
       1102.64979012 
       1102.64144137 
       1102.64700720 
   
  
  
       7.52    7.58
       8.08    8.14
   
       1096.94935199 
       1096.95266192 
       1096.95045530 
   
  
  
       7.62    7.68
       8.19    8.25
   
       1099.03189100 
       1099.06793262 
       1099.04390487 
   
  
  
       7.74    7.80
       8.30    8.36
   
       1093.02110188 
       1093.06880659 
       1093.03700345 
   
  
  
       6.85    6.92
       7.42    7.49
   
       1089.45323286 
       1089.45930499 
       1089.45525690 
   
  
  
       7.38    7.43
       7.96    8.02
   
       1086.02265461 
       1085.99371648 
       1086.01300857 
   
  
  
       6.96    7.04
       7.53    7.60
   
       1090.62445731 
       1090.67605905 
       1090.64165789 
   
  
  
       6.72    6.78
       7.29    7.35
   
       1109.78237915 
       1109.80675670 
       1109.79050500 
   
  
  
       6.87    6.93
       7.45    7.51
   
       1114.28380559 
       1114.25830875 
       1114.27530664 
   
  
  
       7.18    7.24
       7.75    7.81
   
       1118.90097584 
       1118.95253304 
       1118.91816157 
   
  
  
       7.46    7.54
       8.02    8.11
   
       1118.79665716 
       1118.84777665 
       1118.81369699 
   
  
  
       7.92    7.98
       8.49    8.56
   
       1118.82963278 
       1118.87775193 
       1118.84567249 
   
  
  
       6.94    7.00
       7.52    7.58
   
       1118.75796757 
       1118.80026309 
       1118.77206608 
   
  
  
       6.71    6.79
       7.29    7.37
   
       1118.27229657 
       1118.30967638 
       1118.28475650 
   
  
  
       6.75    6.80
       7.33    7.39
   
       1117.69443381 
       1117.68839548 
       1117.69242103 
   
  
  
       6.26    6.32
       6.84    6.90
   
       1118.73431720 
       1118.72544908 
       1118.73136116 
   
  
  
       5.92    5.98
       6.48    6.54
   
       1130.22476690 
       1130.19565156 
       1130.21506179 
   
  
  
       5.35    5.42
       5.91    5.98
   
       1133.29279570 
       1133.29622239 
       1133.29393793 
   
  
  
       5.72    5.77
       6.28    6.34
   
       1133.27188443 
       1133.27511755 
       1133.27296214 
   
  
  
       4.66    4.71
       5.21    5.27
   
       1130.75542869 
       1130.73662044 
       1130.74915928 
   
  
  
       5.16    5.22
       5.73    5.78
   
       1130.63179867 
       1130.61180081 
       1130.62513272 
   
  
  
       4.57    4.67
       5.14    5.24
   
       1137.31607989 
       1137.32523237 
       1137.31913072 
   
  
  
       4.72    4.78
       5.28    5.35
   
       1145.72632490 
       1145.74829549 
       1145.73364843 
   
  
  
       5.19    5.26
       5.77    5.83
   
       1143.95420559 
       1143.99785686 
       1143.96875601 
   
  
  
       5.20    5.25
       5.76    5.83
   
       1140.85795469 
       1140.92173510 
       1140.87921483 
   
  
  
       4.78    4.83
       5.35    5.41
   
       1137.29620234 
       1137.27236056 
       1137.28825508 
   
  
  
       4.11    4.17
       4.69    4.75
   
       1128.46019499 
       1128.43512977 
       1128.45183992 
   
  
  
       4.66    4.72
       5.24    5.30
   
       1128.99671445 
       1128.97356893 
       1128.98899928 
   
  
  
       4.94    5.01
       5.53    5.60
   
       1126.41472602 
       1126.40230976 
       1126.41058727 
   
  
  
       4.57    4.63
       5.16    5.22
   
       1133.31446586 
       1133.32502210 
       1133.31798461 
   
  
  
       5.21    5.26
       5.80    5.86
   
       1135.95661030 
       1135.97695499 
       1135.96339187 
   
  
  
       5.22    5.27
       5.84    5.90
   
       1136.61927228 
       1136.63705177 
       1136.62519878 
   
  
  
       4.91    4.96
       5.52    5.58
   
       1136.01426354 
       1136.03280522 
       1136.02044410 
   
  
  
       3.40    3.46
       4.01    4.06
   
       1136.60020855 
       1136.61362446 
       1136.60468052 
   
  
  
       3.23    3.29
       3.87    3.93
   
       1136.43803439 
       1136.45393106 
       1136.44333328 
   
  
  
       3.05    3.10
       3.62    3.67
   
       1137.58647967 
       1137.60087597 
       1137.59127843 
   
  
  
       3.33    3.38
       3.90    3.95
   
       1137.69717417 
       1137.70767146 
       1137.70067326 
   
  
  
       2.94    2.99
       3.51    3.57
   
       1140.76161218 
       1140.76444703 
       1140.76255713 
   
  
  
       3.29    3.34
       3.86    3.92
   
       1141.17341652 
       1141.17821709 
       1141.17501671 
   
  
  
       2.83    2.89
       3.41    3.47
   
       1141.44444767 
       1141.44359448 
       1141.44416327 
   
  
  
       2.78    2.83
       3.36    3.41
   
       1140.69071968 
       1140.69949468 
       1140.69364468 
   
  
  
       3.62    3.67
       4.20    4.25
   
       1141.05580433 
       1141.05536839 
       1141.05565901 
   
  
  
       2.90    2.95
       3.47    3.53
   
       1141.37526241 
       1141.38357705 
       1141.37803396 
   
  
  
       3.04    3.09
       3.61    3.66
   
       1150.53852217 
       1150.52970657 
       1150.53558364 
   
  
  
       3.28    3.34
       3.92    3.98
   
       1168.20511208 
       1168.20884980 
       1168.20635798 
   
  
  
       3.17    3.22
       3.78    3.84
   
       1152.56201811 
       1152.56891548 
       1152.56431724 
   
  
  
       3.72    3.77
       4.32    4.38
   
       1153.59665227 
       1153.60693365 
       1153.60007940 
   
  
  
       4.21    4.26
       4.78    4.83
   
      -1318.27359599 
      -1318.23335870 
      -1318.26018356 
   
  
  
       3.55    3.61
       4.15    4.21
   
       -403.60504987 
       -403.61001090 
       -403.60670355 
   
  
  
       3.82    3.87
       4.42    4.47
   
       1174.71035238 
       1174.71355032 
       1174.71141836 
   
  
  
       3.53    3.59
       4.11    4.17
   
       1149.83280499 
       1149.82085906 
       1149.82882301 
   
  
  
       3.59    3.64
       4.16    4.21
   
       1149.95475047 
       1149.94335214 
       1149.95095102 
   
  
  
       3.83    3.89
       4.42    4.47
   
    -159224.81643164 
    -159224.80365257 
    -159224.81217195 
   
  
  
       3.52    3.57
       4.09    4.14
   
       1263.83380784 
       1263.84724613 
       1263.83828727 
   
  
  
       3.90    3.96
       4.48    4.54
   
        -87.29152662 
        -87.27267075 
        -87.28524133 
   
  
  
       4.41    4.46
       5.00    5.05
   
    -805370.49143588 
    -805370.48678706 
    -805370.48988627 
   
  
  
       3.80    3.85
       4.37    4.43
   
       1261.10086726 
       1261.10320526 
       1261.10164659 
   
  
  
       4.36    4.42
       4.94    4.99
   
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