vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 09 03 
  17:57:02 
 
 
  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
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      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 
    
   
   
           0.00931635       0.09091192       0.50471362 
           0.93520735       0.15216976       0.57639582 
           0.98243759       0.96348672       0.76525681 
           0.12361172       0.71149011       0.54042806 
           0.96235147       0.50260556       0.68487206 
           0.19312769       0.88447712       0.68790834 
           0.01062685       0.25572962       0.53642735 
           0.96005295       0.02577751       0.75127969 
           0.19113303       0.95768380       0.61185014 
           0.54553055       0.69667502       0.58013913 
           0.60371960       0.70957870       0.15800616 
           0.65398117       0.08638866       0.60678698 
           0.54496867       0.87368287       0.78686458 
           0.04271220       0.89266291       0.06840024 
           0.03735937       0.56949785       0.84902509 
           0.03178742       0.42261600       0.39586039 
           0.78363248       0.79488662       0.11241278 
           0.78796912       0.25152280       0.60810385 
           0.46017718       0.71434293       0.45996803 
           0.64478614       0.89388646       0.50561812 
           0.11470363       0.71693628       0.55963797 
           0.82674140       0.23349006       0.16138851 
           0.31897475       0.34089179       0.79080674 
           0.12534793       0.35015843       0.86310762 
           0.01828117       0.23513439       0.83693319 
           0.75157349       0.32996924       0.90072569 
           0.75412584       0.20848251       0.35520961 
           0.07546680       0.72996484       0.60722512 
           0.13955738       0.61933425       0.99090636 
           0.77198832       0.64159244       0.63353716 
           0.70793808       0.15895807       0.91989800 
           0.98751378       0.36010618       0.82410452 
           0.03928684       0.55703529       0.92868146 
           0.56600540       0.65651134       0.28834982 
           0.01796460       0.33236528       0.07126869 
   
  
  
           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 
   
  
  
          0.00931635       0.09091192       0.50471362 
          0.93520735       0.15216976       0.57639582 
          0.98243759       0.96348672       0.76525681 
          0.12361172       0.71149011       0.54042806 
          0.96235147       0.50260556       0.68487206 
          0.19312769       0.88447712       0.68790834 
          0.01062685       0.25572962       0.53642735 
          0.96005295       0.02577751       0.75127969 
          0.19113303       0.95768380       0.61185014 
          0.54553055       0.69667502       0.58013913 
          0.60371960       0.70957870       0.15800616 
          0.65398117       0.08638866       0.60678698 
          0.54496867       0.87368287       0.78686458 
          0.04271220       0.89266291       0.06840024 
          0.03735937       0.56949785       0.84902509 
          0.03178742       0.42261600       0.39586039 
          0.78363248       0.79488662       0.11241278 
          0.78796912       0.25152280       0.60810385 
          0.46017718       0.71434293       0.45996803 
          0.64478614       0.89388646       0.50561812 
          0.11470363       0.71693628       0.55963797 
          0.82674140       0.23349006       0.16138851 
          0.31897475       0.34089179       0.79080674 
          0.12534793       0.35015843       0.86310762 
          0.01828117       0.23513439       0.83693319 
          0.75157349       0.32996924       0.90072569 
          0.75412584       0.20848251       0.35520961 
          0.07546680       0.72996484       0.60722512 
          0.13955738       0.61933425       0.99090636 
          0.77198832       0.64159244       0.63353716 
          0.70793808       0.15895807       0.91989800 
          0.98751378       0.36010618       0.82410452 
          0.03928684       0.55703529       0.92868146 
          0.56600540       0.65651134       0.28834982 
          0.01796460       0.33236528       0.07126869 
  
 
 
  
       5.10    5.18
       5.55    5.63
   
         24.76344702 
        332.90438689 
      -2354.86712960 
       -291.12217510 
       3170.77583059 
      -2609.60722799 
         -0.00171453 
       -206.96633244 
       3755.32434067 
       1821.20342552 
       1821.20514005 
       1821.20399703 
   
  
  
       8.19    8.25
       8.19    8.25
   
       1034.52947943 
       1034.54173642 
       1034.53356510 
   
  
  
       8.27    8.32
       8.27    8.32
   
        793.87163070 
        793.87036513 
        793.87120884 
   
  
  
       6.60    6.66
       6.60    6.66
   
        750.73330026 
        750.71138899 
        750.72599651 
   
  
  
       6.44    6.50
       6.56    6.61
   
        742.28638786 
        742.27035611 
        742.28104394 
   
  
  
       6.73    6.80
       7.30    7.37
   
        914.21803253 
        914.24368274 
        914.22658260 
   
  
  
       6.62    6.68
       7.17    7.24
   
        909.12311566 
        909.09961191 
        909.11528108 
   
  
  
       7.42    7.48
       7.97    8.03
   
        897.91462596 
        897.95739978 
        897.92888390 
   
  
  
       6.80    6.86
       7.37    7.44
   
        920.93805257 
        920.92498250 
        920.93369588 
   
  
  
       6.70    6.77
       7.26    7.33
   
        919.54935264 
        919.54127761 
        919.54666097 
   
  
  
       7.74    7.80
       8.30    8.36
   
        923.13131270 
        923.14741275 
        923.13667938 
   
  
  
       7.12    7.19
       7.68    7.75
   
        923.33413537 
        923.30495840 
        923.32440972 
   
  
  
       7.49    7.55
       8.05    8.12
   
        920.26399446 
        920.31582197 
        920.28127030 
   
  
  
       6.34    6.39
       6.90    6.96
   
        920.89362825 
        920.93016172 
        920.90580608 
   
  
  
       7.36    7.41
       7.92    7.97
   
        916.37982177 
        916.36979059 
        916.37647805 
   
  
  
       7.11    7.18
       7.68    7.75
   
        915.56206394 
        915.60052888 
        915.57488558 
   
  
  
       7.42    7.48
       7.99    8.04
   
        918.06744285 
        918.06801942 
        918.06763504 
   
  
  
       5.91    5.97
       6.47    6.53
   
        925.74422322 
        925.69797192 
        925.72880612 
   
  
  
       7.05    7.11
       7.61    7.67
   
        928.10168761 
        928.09282620 
        928.09873381 
   
  
  
       6.82    6.87
       7.38    7.44
   
        937.11428493 
        937.13249145 
        937.12035377 
   
  
  
       5.93    5.99
       6.52    6.58
   
        947.78880959 
        947.78936954 
        947.78899624 
   
  
  
       7.26    7.31
       7.85    7.91
   
        952.44822008 
        952.46238067 
        952.45294028 
   
  
  
       7.54    7.60
       8.16    8.23
   
        952.59121647 
        952.60581651 
        952.59608315 
   
  
  
       6.49    6.55
       7.05    7.12
   
        957.60998081 
        957.62845088 
        957.61613750 
   
  
  
       6.56    6.62
       7.13    7.19
   
        951.41731906 
        951.42344079 
        951.41935964 
   
  
  
       6.47    6.52
       7.05    7.10
   
        948.15651489 
        948.18039729 
        948.16447569 
   
  
  
       7.46    7.52
       8.04    8.10
   
        934.98650828 
        934.99007682 
        934.98769779 
   
  
  
       6.87    6.94
       7.44    7.51
   
        930.31039825 
        930.31323311 
        930.31134321 
   
  
  
       7.13    7.20
       7.74    7.82
   
        929.25523463 
        929.24251988 
        929.25099638 
   
  
  
       6.99    7.05
       7.59    7.65
   
        928.53551761 
        928.52569982 
        928.53224501 
   
  
  
       5.94    6.00
       6.60    6.67
   
        932.04462742 
        932.03278074 
        932.04067853 
   
  
  
       6.17    6.23
       6.81    6.88
   
        935.92281407 
        935.90852822 
        935.91805212 
   
  
  
       6.76    6.81
       7.35    7.41
   
        937.42473694 
        937.41779318 
        937.42242235 
   
  
  
       6.73    6.79
       7.37    7.43
   
        934.80932337 
        934.80082893 
        934.80649189 
   
  
  
       7.14    7.19
       7.75    7.81
   
        938.43176890 
        938.42324441 
        938.42892740 
   
  
  
       6.81    6.87
       7.43    7.49
   
        941.01347498 
        941.00475669 
        941.01056889 
   
  
  
       7.25    7.30
       7.88    7.94
   
        944.12535605 
        944.11490612 
        944.12187274 
   
  
  
       6.26    6.32
       6.88    6.95
   
        945.43176818 
        945.40904770 
        945.42419469 
   
  
  
       4.63    4.69
       5.22    5.28
   
        964.09187978 
        964.07449386 
        964.08608447 
   
  
  
       4.62    4.69
       5.27    5.33
   
        962.59843816 
        962.58369351 
        962.59352328 
   
  
  
       4.64    4.70
       5.22    5.28
   
        967.30897131 
        967.28090336 
        967.29961532 
   
  
  
       5.19    5.24
       5.77    5.83
   
        958.93711895 
        958.90281420 
        958.92568403 
   
  
  
       5.76    5.82
       6.42    6.49
   
        959.36182316 
        959.32776573 
        959.35047068 
   
  
  
       4.49    4.55
       5.13    5.19
   
        966.01160201 
        965.98114626 
        966.00145010 
   
  
  
       4.70    4.76
       5.31    5.37
   
        958.10919431 
        958.07976901 
        958.09938588 
   
  
  
       3.84    3.90
       4.44    4.50
   
      -1338.63122838 
      -1338.59868016 
      -1338.62037897 
   
  
  
       3.33    3.39
       3.96    4.03
   
        966.32270113 
        966.32435876 
        966.32325367 
   
  
  
       3.21    3.26
       3.80    3.85
   
        971.87713822 
        971.89559838 
        971.88329161 
   
  
  
       3.43    3.48
       4.00    4.06
   
        974.51062848 
        974.51515472 
        974.51213723 
   
  
  
       3.80    3.86
       4.38    4.44
   
        963.56734876 
        963.54299135 
        963.55922963 
   
  
  
       3.45    3.51
       4.03    4.09
   
        138.52050323 
        138.50254644 
        138.51451763 
   
  
  
       3.67    3.72
       4.25    4.30
   
      -2584.20595696 
      -2584.19510130 
      -2584.20233841 
   
  
  
       4.03    4.08
       4.61    4.67
   
       1119.55575570 
       1119.54880107 
       1119.55343749 
   
  
  
       1.96    2.01
       2.56    2.61
   
       1139.56180475 
       1139.55994417 
       1139.56118456 
   
  
  
       1.93    1.98
       2.54    2.60
   
       1127.54061648 
       1127.54315490 
       1127.54146262 
   
  
  
       1.95    2.00
       2.50    2.55
   
       1107.13105044 
       1107.14673985 
       1107.13628024 
   
  
  
       1.87    1.91
       2.40    2.45
   
       1004.98530679 
       1004.99668118 
       1004.98909825 
   
  
  
       2.14    2.19
       2.68    2.73
   
        965.71279049 
        965.71227891 
        965.71261996 
   
  
  
       1.97    2.02
       2.51    2.56
   
        977.05393163 
        977.06086154 
        977.05624160 
   
  
  
       1.85    1.90
       2.39    2.44
   
        991.60661007 
        991.60830742 
        991.60717585 
   
  
  
       1.87    1.91
       2.40    2.45
   
        994.20704798 
        994.18079302 
        994.19829632 
   
  
  
       1.94    1.99
       2.48    2.53
   
       1014.21009900 
       1014.22531636 
       1014.21517146 
   
  
  
       1.99    2.04
       2.52    2.57
   
       1015.56565347 
       1015.56388617 
       1015.56506437 
   
  
  
       1.84    1.89
       2.37    2.42
   
       1023.04197776 
       1023.03045765 
       1023.03813772 
   
  
  
       2.04    2.08
       2.57    2.62
   
        966.95973395 
        966.94309347 
        966.95418712 
   
  
  
       2.06    2.10
       2.58    2.63
   
       -594.61245079 
       -594.59096557 
       -594.60528905 
   
  
  
       2.06    2.10
       2.59    2.64
   
       1075.08362786 
       1075.10601696 
       1075.09109089 
   
  
  
       2.09    2.14
       2.62    2.67
   
       1277.25597613 
       1277.24597642 
       1277.25264289 
   
  
  
       1.93    1.98
       2.46    2.51
   
       1061.18240307 
       1061.21295651 
       1061.19258755 
   
  
  
       2.04    2.08
       2.57    2.62
   
       1068.21978520 
       1068.22078454 
       1068.22011832 
   
  
  
       1.76    1.81
       2.30    2.35
   
        973.41544694 
        973.44943189 
        973.42677526 
   
  
  
       2.00    2.05
       2.53    2.58
   
        991.44061019 
        991.45568747 
        991.44563595 
   
  
  
       2.01    2.06
       2.54    2.59
   
        976.79326132 
        976.80521364 
        976.79724543 
   
  
  
       1.90    1.94
       2.43    2.48
   
        993.57460199 
        993.60097107 
        993.58339169 
   
  
  
       1.98    2.02
       2.51    2.56
   
        979.88515013 
        979.87841774 
        979.88290600 
   
  
  
       1.91    1.95
       2.43    2.48
   
        960.10881119 
        960.09924482 
        960.10562240 
   
  
  
       1.98    2.03
       2.51    2.56
   
        948.82333567 
        948.83712517 
        948.82793217 
   
  
  
       2.06    2.11
       2.59    2.64
   
        953.45419276 
        953.43775835 
        953.44871462 
   
  
  
       1.93    1.97
       2.46    2.51
   
        944.25077172 
        944.25479900 
        944.25211414