vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 09 02 
  20:25:35 
 
 
  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 
    
   
   
           0.58367874       0.59581023       0.35333778 
           0.40243301       0.05883402       0.32839900 
           0.47418932       0.14695084       0.87225966 
           0.18123303       0.15024155       0.92854619 
           0.48941290       0.47069400       0.59543876 
           0.40469887       0.10132217       0.28701143 
           0.56530519       0.46737988       0.20076314 
           0.18570153       0.13357072       0.54313888 
           0.64834846       0.40295558       0.59056096 
           0.26585247       0.41593661       0.61713808 
           0.71882035       0.95773596       0.67903219 
           0.85151079       0.30745904       0.09069686 
           0.58183475       0.15179193       0.10146976 
           0.87506378       0.87302135       0.26471744 
           0.43475214       0.57732142       0.90288320 
           0.32430148       0.56287005       0.82707630 
           0.46615425       0.79782894       0.43906102 
           0.72499636       0.17736571       0.18829185 
           0.60878477       0.81809419       0.75852509 
           0.85297504       0.17298778       0.85611733 
           0.67359582       0.42428794       0.36075087 
           0.42364466       0.00964288       0.23073828 
           0.70332268       0.97522969       0.67848376 
           0.29235141       0.01725235       0.82688901 
           0.95486094       0.97831696       0.19953266 
           0.79033191       0.96154783       0.25224985 
           0.20229905       0.78431496       0.13894448 
           0.31193373       0.38080720       0.80081689 
           0.08752038       0.48242670       0.57536469 
           0.86171425       0.00498009       0.69957753 
           0.47087007       0.32043907       0.00630091 
           0.77032209       0.90214523       0.42332278 
           0.98348587       0.38364900       0.24966574 
           0.85821564       0.38248131       0.09953748 
           0.83089448       0.43398434       0.81179574 
   
  
  
           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 
   
  
  
          0.58367874       0.59581023       0.35333778 
          0.40243301       0.05883402       0.32839900 
          0.47418932       0.14695084       0.87225966 
          0.18123303       0.15024155       0.92854619 
          0.48941290       0.47069400       0.59543876 
          0.40469887       0.10132217       0.28701143 
          0.56530519       0.46737988       0.20076314 
          0.18570153       0.13357072       0.54313888 
          0.64834846       0.40295558       0.59056096 
          0.26585247       0.41593661       0.61713808 
          0.71882035       0.95773596       0.67903219 
          0.85151079       0.30745904       0.09069686 
          0.58183475       0.15179193       0.10146976 
          0.87506378       0.87302135       0.26471744 
          0.43475214       0.57732142       0.90288320 
          0.32430148       0.56287005       0.82707630 
          0.46615425       0.79782894       0.43906102 
          0.72499636       0.17736571       0.18829185 
          0.60878477       0.81809419       0.75852509 
          0.85297504       0.17298778       0.85611733 
          0.67359582       0.42428794       0.36075087 
          0.42364466       0.00964288       0.23073828 
          0.70332268       0.97522969       0.67848376 
          0.29235141       0.01725235       0.82688901 
          0.95486094       0.97831696       0.19953266 
          0.79033191       0.96154783       0.25224985 
          0.20229905       0.78431496       0.13894448 
          0.31193373       0.38080720       0.80081689 
          0.08752038       0.48242670       0.57536469 
          0.86171425       0.00498009       0.69957753 
          0.47087007       0.32043907       0.00630091 
          0.77032209       0.90214523       0.42332278 
          0.98348587       0.38364900       0.24966574 
          0.85821564       0.38248131       0.09953748 
          0.83089448       0.43398434       0.81179574 
  
 
 
  
       5.97    6.07
       6.51    6.60
   
         24.76344702 
       -377.54213975 
      -2287.09030992 
       -293.00770353 
       3170.77583059 
      -2609.60722799 
         -0.00221003 
       -189.80816877 
       3755.32434067 
       1193.80585831 
       1193.80806833 
       1193.80659498 
   
  
  
       7.64    7.71
       7.64    7.71
   
        537.82928430 
        537.81336938 
        537.82397933 
   
  
  
       9.74    9.80
       9.75    9.80
   
        377.53412169 
        377.56588037 
        377.54470792 
   
  
  
       7.92    8.00
       7.92    8.00
   
        360.75333835 
        360.78864358 
        360.76510676 
   
  
  
       7.77    7.83
       7.89    7.94
   
        360.26882612 
        360.30002844 
        360.27922689 
   
  
  
       8.55    8.62
       9.13    9.20
   
        412.92034388 
        412.89457881 
        412.91175552 
   
  
  
       8.09    8.16
       8.67    8.75
   
        410.57734883 
        410.55827429 
        410.57099065 
   
  
  
       7.34    7.40
       7.92    7.98
   
        455.02243381 
        454.97485976 
        455.00657579 
   
  
  
       7.63    7.68
       8.19    8.25
   
        453.78566109 
        453.73029361 
        453.76720526 
   
  
  
       7.45    7.54
       8.03    8.12
   
        451.28814704 
        451.29696219 
        451.29108542 
   
  
  
       7.47    7.53
       8.03    8.09
   
        448.77216145 
        448.75447494 
        448.76626594 
   
  
  
       7.40    7.45
       7.99    8.04
   
        451.79769298 
        451.78502452 
        451.79347016 
   
  
  
       7.30    7.36
       7.87    7.93
   
        462.74869404 
        462.76936609 
        462.75558472 
   
  
  
       8.03    8.10
       8.60    8.67
   
        456.72949876 
        456.78370331 
        456.74756694 
   
  
  
       7.34    7.39
       7.91    7.96
   
        456.53323514 
        456.58933269 
        456.55193432 
   
  
  
       7.63    7.69
       8.20    8.26
   
        457.13141733 
        457.16309453 
        457.14197639 
   
  
  
       7.23    7.28
       7.80    7.86
   
        456.00354750 
        456.06645640 
        456.02451713 
   
  
  
       6.88    6.94
       7.44    7.51
   
        456.91800975 
        456.91272515 
        456.91624822 
   
  
  
       6.04    6.10
       6.60    6.67
   
        468.98616530 
        468.98328994 
        468.98520685 
   
  
  
       7.28    7.36
       7.87    7.94
   
        471.76409224 
        471.74426528 
        471.75748325 
   
  
  
       7.02    7.10
       7.58    7.67
   
        474.41101130 
        474.38029796 
        474.40077352 
   
  
  
       7.02    7.08
       7.60    7.66
   
        475.05342881 
        475.02009244 
        475.04231669 
   
  
  
       6.14    6.20
       6.71    6.77
   
        475.97110721 
        475.93779685 
        475.96000375 
   
  
  
       6.27    6.33
       6.83    6.90
   
        474.90307278 
        474.86842570 
        474.89152376 
   
  
  
       6.66    6.72
       7.26    7.33
   
        473.80926842 
        473.77241275 
        473.79698319 
   
  
  
       6.67    6.72
       7.25    7.31
   
        473.30281655 
        473.27464331 
        473.29342547 
   
  
  
       7.03    7.09
       7.61    7.68
   
        472.59354291 
        472.56062410 
        472.58256997 
   
  
  
       6.96    7.02
       7.54    7.61
   
        471.78575039 
        471.75113599 
        471.77421226 
   
  
  
       6.89    6.94
       7.48    7.54
   
        471.81835880 
        471.78462689 
        471.80711483 
   
  
  
       4.46    4.51
       5.04    5.10
   
        471.51841579 
        471.48315153 
        471.50666104 
   
  
  
       4.77    4.83
       5.41    5.47
   
        473.67834151 
        473.63746636 
        473.66471646 
   
  
  
       4.03    4.09
       4.61    4.67
   
        472.11448533 
        472.07717967 
        472.10205011 
   
  
  
       4.58    4.64
       5.16    5.22
   
        470.87975572 
        470.84611631 
        470.86854258 
   
  
  
       4.43    4.48
       5.00    5.06
   
        470.00648701 
        469.97744898 
        469.99680767 
   
  
  
       5.42    5.48
       6.00    6.06
   
        471.05019734 
        471.02347481 
        471.04128983 
   
  
  
       4.66    4.73
       5.24    5.31
   
        472.41960116 
        472.39619362 
        472.41179865 
   
  
  
       5.01    5.09
       5.60    5.68
   
        475.96872486 
        475.95016850 
        475.96253940 
   
  
  
       4.93    4.99
       5.52    5.59
   
        479.21885634 
        479.19692064 
        479.21154444 
   
  
  
       4.52    4.58
       5.11    5.17
   
        478.03022481 
        478.00728926 
        478.02257963 
   
  
  
       4.78    4.83
       5.36    5.42
   
        477.66689055 
        477.64208898 
        477.65862336 
   
  
  
       5.10    5.15
       5.70    5.76
   
        476.12298435 
        476.10170621 
        476.11589164 
   
  
  
       5.05    5.10
       5.65    5.71
   
        476.91058501 
        476.88466364 
        476.90194456 
   
  
  
       4.94    5.00
       5.55    5.60
   
        477.72332411 
        477.69278836 
        477.71314553 
   
  
  
       4.71    4.77
       5.32    5.38
   
        478.18258654 
        478.15249034 
        478.17255447 
   
  
  
       4.42    4.49
       5.04    5.11
   
        474.29944453 
        474.26968609 
        474.28952505 
   
  
  
       4.61    4.67
       5.21    5.27
   
        474.61985411 
        474.59473785 
        474.61148202 
   
  
  
       5.23    5.30
       5.87    5.95
   
        474.67129720 
        474.64830009 
        474.66363150 
   
  
  
       5.57    5.62
       6.19    6.24
   
        475.75541532 
        475.73436661 
        475.74839908 
   
  
  
       4.38    4.43
       5.00    5.06
   
        475.19355115 
        475.17170783 
        475.18627004 
   
  
  
       5.18    5.23
       5.80    5.86
   
        474.56426481 
        474.54287296 
        474.55713419 
   
  
  
       5.96    6.02
       6.58    6.64
   
        456.96653862 
        456.97141146 
        456.96816290 
   
  
  
       5.28    5.34
       5.89    5.95
   
        343.37769898 
        343.38813373 
        343.38117723 
   
  
  
       5.12    5.18
       5.74    5.80
   
        342.95091966 
        342.95991091 
        342.95391674 
   
  
  
       5.12    5.17
       5.74    5.79
   
        397.25579666 
        397.26684362 
        397.25947898 
   
  
  
       4.50    4.55
       5.12    5.18
   
        509.87929298 
        509.91218660 
        509.89025752 
   
  
  
       4.59    4.64
       5.20    5.26
   
        614.70597895 
        614.71571834 
        614.70922541 
   
  
  
       5.38    5.43
       5.99    6.05
   
        725.62142569 
        725.64609011 
        725.62964717 
   
  
  
       6.16    6.22
       6.78    6.84
   
        543.96330350 
        543.98050328 
        543.96903676 
   
  
  
       5.66    5.73
       6.28    6.35
   
        287.64213537 
        287.61369371 
        287.63265481 
   
  
  
       4.96    5.02
       5.58    5.63
   
        626.43539521 
        626.42125975 
        626.43068339 
   
  
  
       4.66    4.72
       5.27    5.33
   
        538.81171250 
        538.83410685 
        538.81917728 
   
  
  
       4.99    5.04
       5.61    5.67
   
        545.87291696 
        545.87665748 
        545.87416380 
   
  
  
       4.82    4.87
       5.44    5.50
   
        568.36436222 
        568.38190650 
        568.37021032 
   
  
  
       5.16    5.22
       5.83    5.90
   
        609.73344904 
        609.76227266 
        609.74305691 
   
  
  
       5.70    5.78
       6.35    6.43
   
      -1188.51083113 
      -1188.49173770 
      -1188.50446666 
   
  
  
       5.28    5.35
       5.92    5.98
   
       1012.87593287 
       1012.87117729 
       1012.87434768 
   
  
  
       4.78    4.84
       5.40    5.46
   
        702.65462709 
        702.60961511 
        702.63962310 
   
  
  
       4.93    4.98
       5.54    5.60
   
        732.18873879 
        732.19151393 
        732.18966384 
   
  
  
       5.14    5.20
       5.75    5.81
   
        726.10522276 
        726.10286247 
        726.10443599 
   
  
  
       5.10    5.16
       5.72    5.78
   
        344.88286116 
        344.88467584 
        344.88346605 
   
  
  
       5.04    5.10
       5.67    5.73
   
        654.44444258 
        654.46859774 
        654.45249430 
   
  
  
       5.79    5.85
       6.41    6.46
   
        589.13088372 
        589.10537329 
        589.12238024 
   
  
  
       5.47    5.53
       6.09    6.15
   
        517.66580753 
        517.65592430 
        517.66251312 
   
  
  
       5.61    5.67
       6.23    6.29
   
        499.32771121 
        499.32051955 
        499.32531399 
   
  
  
       5.36    5.43
       5.99    6.06
   
        487.38549521 
        487.35646603 
        487.37581881 
   
  
  
       5.12    5.18
       5.74    5.80
   
        491.14689559 
        491.14412085 
        491.14597068 
   
  
  
       4.88    4.94
       5.50    5.56
   
        483.21763988 
        483.22214015 
        483.21913997 
   
  
  
       5.45    5.51
       6.08    6.14
   
        478.91777186 
        478.93407572 
        478.92320648 
   
  
  
       5.09    5.14
       5.72    5.77
   
        474.54410847 
        474.52663802 
        474.53828499