vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 09 03 
  17:41:28 
 
 
  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       0.09091191       0.50471362 
           0.93520736       0.15216977       0.57639584 
           0.98243757       0.96348674       0.76525678 
           0.12361174       0.71149010       0.54042807 
           0.96235144       0.50260557       0.68487207 
           0.19312777       0.88447706       0.68790839 
           0.01062687       0.25572963       0.53642732 
           0.96005289       0.02577752       0.75127968 
           0.19113304       0.95768382       0.61185012 
           0.54553058       0.69667502       0.58013916 
           0.60371955       0.70957870       0.15800615 
           0.65398117       0.08638868       0.60678701 
           0.54496870       0.87368288       0.78686458 
           0.04271220       0.89266288       0.06840024 
           0.03735930       0.56949787       0.84902505 
           0.03178742       0.42261599       0.39586040 
           0.78363246       0.79488660       0.11241279 
           0.78796912       0.25152281       0.60810384 
           0.46017717       0.71434296       0.45996803 
           0.64478618       0.89388643       0.50561815 
           0.11470365       0.71693625       0.55963798 
           0.82674137       0.23349003       0.16138851 
           0.31897475       0.34089181       0.79080674 
           0.12534791       0.35015843       0.86310761 
           0.01828114       0.23513435       0.83693308 
           0.75157352       0.32996922       0.90072567 
           0.75412582       0.20848254       0.35520962 
           0.07546682       0.72996482       0.60722510 
           0.13955738       0.61933422       0.99090637 
           0.77198834       0.64159244       0.63353718 
           0.70793809       0.15895807       0.91989798 
           0.98751379       0.36010621       0.82410451 
           0.03928689       0.55703527       0.92868141 
           0.56600541       0.65651137       0.28834981 
           0.01796462       0.33236530       0.07126868 
   
  
  
           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       0.09091191       0.50471362 
          0.93520736       0.15216977       0.57639584 
          0.98243757       0.96348674       0.76525678 
          0.12361174       0.71149010       0.54042807 
          0.96235144       0.50260557       0.68487207 
          0.19312777       0.88447706       0.68790839 
          0.01062687       0.25572963       0.53642732 
          0.96005289       0.02577752       0.75127968 
          0.19113304       0.95768382       0.61185012 
          0.54553058       0.69667502       0.58013916 
          0.60371955       0.70957870       0.15800615 
          0.65398117       0.08638868       0.60678701 
          0.54496870       0.87368288       0.78686458 
          0.04271220       0.89266288       0.06840024 
          0.03735930       0.56949787       0.84902505 
          0.03178742       0.42261599       0.39586040 
          0.78363246       0.79488660       0.11241279 
          0.78796912       0.25152281       0.60810384 
          0.46017717       0.71434296       0.45996803 
          0.64478618       0.89388643       0.50561815 
          0.11470365       0.71693625       0.55963798 
          0.82674137       0.23349003       0.16138851 
          0.31897475       0.34089181       0.79080674 
          0.12534791       0.35015843       0.86310761 
          0.01828114       0.23513435       0.83693308 
          0.75157352       0.32996922       0.90072567 
          0.75412582       0.20848254       0.35520962 
          0.07546682       0.72996482       0.60722510 
          0.13955738       0.61933422       0.99090637 
          0.77198834       0.64159244       0.63353718 
          0.70793809       0.15895807       0.91989798 
          0.98751379       0.36010621       0.82410451 
          0.03928689       0.55703527       0.92868141 
          0.56600541       0.65651137       0.28834981 
          0.01796462       0.33236530       0.07126868 
  
 
 
  
       6.18    6.31
       6.78    6.91
   
         24.76344702 
        332.90518268 
      -2354.86723886 
       -291.12217941 
       3170.77583059 
      -2609.60722799 
         -0.00171462 
       -206.96629632 
       3755.32434067 
       1821.20414377 
       1821.20585839 
       1821.20471531 
   
  
  
       8.36    8.42
       8.36    8.42
   
       1034.53019922 
       1034.54245623 
       1034.53428489 
   
  
  
       8.39    8.45
       8.39    8.45
   
        793.87232729 
        793.87106185 
        793.87190548 
   
  
  
       6.64    6.71
       6.65    6.71
   
        750.73396617 
        750.71205507 
        750.72666247 
   
  
  
       6.54    6.60
       6.66    6.72
   
        742.28704708 
        742.27101547 
        742.28170321 
   
  
  
       6.83    6.89
       7.40    7.46
   
        914.21872593 
        914.24437633 
        914.22727606 
   
  
  
       6.75    6.82
       7.31    7.38
   
        909.12378596 
        909.10028192 
        909.11595128 
   
  
  
       7.43    7.49
       7.99    8.05
   
        897.91534938 
        897.95812295 
        897.92960724 
   
  
  
       6.60    6.66
       7.16    7.22
   
        920.93872235 
        920.92565280 
        920.93436584 
   
  
  
       6.94    7.04
       7.50    7.60
   
        919.55003331 
        919.54195862 
        919.54734175 
   
  
  
       7.87    7.92
       8.45    8.50
   
        923.13203499 
        923.14813525 
        923.13740174 
   
  
  
       7.18    7.23
       7.76    7.81
   
        923.33490104 
        923.30572149 
        923.32517452 
   
  
  
       7.56    7.62
       8.14    8.20
   
        920.26413530 
        920.31596572 
        920.28141211 
   
  
  
       6.58    6.64
       7.17    7.24
   
        920.89424188 
        920.93077753 
        920.90642043 
   
  
  
       7.58    7.64
       8.16    8.23
   
        916.37719248 
        916.36714283 
        916.37384260 
   
  
  
       7.31    7.37
       7.89    7.95
   
        915.56002088 
        915.59851915 
        915.57285364 
   
  
  
       7.45    7.50
       8.03    8.09
   
        918.06679274 
        918.06731640 
        918.06696730 
   
  
  
       5.99    6.05
       6.55    6.62
   
        925.73252733 
        925.68621635 
        925.71709034 
   
  
  
       6.97    7.04
       7.54    7.62
   
        928.10593237 
        928.09808112 
        928.10331528 
   
  
  
       6.68    6.74
       7.27    7.32
   
        937.10731659 
        937.12588449 
        937.11350589 
   
  
  
       5.97    6.02
       6.55    6.61
   
        948.08389924 
        948.08468696 
        948.08416181 
   
  
  
       7.14    7.19
       7.72    7.78
   
        952.36165859 
        952.37628459 
        952.36653392 
   
  
  
       7.71    7.76
       8.29    8.35
   
        952.39308116 
        952.40749667 
        952.39788633 
   
  
  
       7.44    7.50
       8.02    8.09
   
        949.91620703 
        949.93550388 
        949.92263931 
   
  
  
       6.52    6.59
       7.11    7.19
   
        960.74350026 
        960.75878085 
        960.74859379 
   
  
  
       6.80    6.86
       7.39    7.45
   
        958.04547050 
        958.06428616 
        958.05174239 
   
  
  
       7.85    7.91
       8.44    8.50
   
        929.33061085 
        929.36760515 
        929.34294228 
   
  
  
       6.77    6.82
       7.36    7.42
   
        961.25295666 
        961.29161411 
        961.26584247 
   
  
  
       7.06    7.12
       7.65    7.71
   
        956.46703635 
        956.50652755 
        956.48020009 
   
  
  
       7.24    7.29
       7.83    7.89
   
        955.45363396 
        955.48220862 
        955.46315884 
   
  
  
       6.94    7.00
       7.54    7.60
   
        954.58466647 
        954.61482544 
        954.59471946 
   
  
  
       7.65    7.70
       8.24    8.30
   
        954.80957355 
        954.84092140 
        954.82002283 
   
  
  
       7.22    7.28
       7.81    7.87
   
        900.56502478 
        900.59383527 
        900.57462828 
   
  
  
       6.13    6.19
       6.72    6.78
   
        961.28104240 
        961.33292464 
        961.29833648 
   
  
  
       7.17    7.22
       7.76    7.81
   
        956.38740992 
        956.43952705 
        956.40478230 
   
  
  
       7.24    7.30
       7.83    7.89
   
        957.10948669 
        957.15046662 
        957.12314667 
   
  
  
       7.21    7.26
       7.80    7.86
   
        960.39454618 
        960.42629696 
        960.40512977 
   
  
  
       5.57    5.63
       6.17    6.23
   
        956.46816689 
        956.48954174 
        956.47529184 
   
  
  
       5.12    5.18
       5.76    5.83
   
        942.61269069 
        942.60636275 
        942.61058138 
   
  
  
       5.56    5.61
       6.16    6.21
   
        940.17432174 
        940.16077654 
        940.16980667 
   
  
  
       5.01    5.07
       5.64    5.70
   
        941.32288717 
        941.32980288 
        941.32519241 
   
  
  
       5.45    5.50
       6.04    6.10
   
        941.50605371 
        941.54358153 
        941.51856298 
   
  
  
       4.71    4.77
       5.31    5.37
   
        941.48711502 
        941.50908468 
        941.49443824 
   
  
  
       4.49    4.54
       5.10    5.15
   
        937.59624573 
        937.63002554 
        937.60750567 
   
  
  
       5.08    5.14
       5.69    5.74
   
        933.13409652 
        933.16218231 
        933.14345845 
   
  
  
       5.43    5.48
       6.04    6.10
   
        933.00212420 
        933.03056186 
        933.01160342 
   
  
  
       4.49    4.55
       5.11    5.16
   
        933.79746357 
        933.82748299 
        933.80747004 
   
  
  
       4.47    4.53
       5.08    5.14
   
        934.95223555 
        934.98604284 
        934.96350465 
   
  
  
       5.07    5.12
       5.68    5.74
   
        934.62419464 
        934.64711723 
        934.63183550 
   
  
  
       4.97    5.03
       5.58    5.65
   
        934.25531841 
        934.27205431 
        934.26089704 
   
  
  
       4.33    4.39
       4.94    5.01
   
       1056.20333669 
       1056.20567514 
       1056.20411618 
   
  
  
       6.20    6.26
       6.80    6.87
   
     -11294.82244110 
     -11294.83536357 
     -11294.82674859 
   
  
  
       4.53    4.59
       5.16    5.23
   
       1114.18458307 
       1114.15928557 
       1114.17615057 
   
  
  
       3.64    3.69
       4.29    4.34
   
       1035.69779701 
       1035.70367629 
       1035.69975677 
   
  
  
       3.58    3.63
       4.18    4.23
   
       1238.08249738 
       1238.09211274 
       1238.08570250 
   
  
  
       3.66    3.71
       4.27    4.32
   
       1024.25204734 
       1024.26679437 
       1024.25696302 
   
  
  
       3.25    3.31
       3.83    3.89
   
       1297.77746475 
       1297.78023869 
       1297.77838940 
   
  
  
       3.44    3.49
       4.03    4.08
   
       1067.81339937 
       1067.79480905 
       1067.80720260 
   
  
  
       3.19    3.24
       3.78    3.83
   
       1189.37115749 
       1189.37786294 
       1189.37339264 
   
  
  
       3.57    3.63
       4.16    4.22
   
       1101.65634699 
       1101.66562343 
       1101.65943914 
   
  
  
       3.25    3.30
       3.84    3.89
   
       1039.43888300 
       1039.44036813 
       1039.43937804 
   
  
  
       3.08    3.13
       3.68    3.74
   
       1156.94398360 
       1156.96841403 
       1156.95212708 
   
  
  
       3.12    3.18
       3.72    3.78
   
       1061.88870338 
       1061.88180556 
       1061.88640411 
   
  
  
       3.86    3.92
       4.47    4.52
   
       1064.72106179 
       1064.70634041 
       1064.71615466 
   
  
  
       3.65    3.71
       4.25    4.31
   
       1065.65827474 
       1065.65642187 
       1065.65765711 
   
  
  
       3.35    3.41
       3.94    4.00
   
       1058.70149246 
       1058.70495854 
       1058.70264782 
   
  
  
       3.55    3.61
       4.15    4.22
   
       1074.07507215 
       1074.07225838 
       1074.07413423 
   
  
  
       3.45    3.51
       4.10    4.16
   
       1057.87226462 
       1057.87265116 
       1057.87239347 
   
  
  
       3.38    3.43
       4.00    4.05
   
       1056.23666603 
       1056.23815644 
       1056.23716283 
   
  
  
       3.27    3.33
       3.89    3.94
   
       1047.74514159 
       1047.76226059 
       1047.75084793 
   
  
  
       3.69    3.74
       4.28    4.34
   
        240.66229161 
        240.66205686 
        240.66221336 
   
  
  
       3.61    3.66
       4.21    4.26
   
       1031.86615967 
       1031.87171600 
       1031.86801178 
   
  
  
       3.35    3.40
       3.95    4.00
   
       1010.47121739 
       1010.48097654 
       1010.47447044 
   
  
  
       3.38    3.43
       3.99    4.04
   
       1006.62925444 
       1006.66955316 
       1006.64268734 
   
  
  
       4.21    4.26
       4.81    4.87
   
        832.98123715 
        833.02677925 
        832.99641785 
   
  
  
       3.59    3.64
       4.19    4.25
   
       1069.14213253 
       1069.12855538 
       1069.13760681 
   
  
  
       3.82    3.87
       4.46    4.51
   
       1056.17989592 
       1056.22319000 
       1056.19432728 
   
  
  
       3.67    3.73
       4.29    4.35
   
       1055.52979503 
       1055.53262208 
       1055.53073738 
   
  
  
       2.10    2.15
       2.69    2.74
   
       1072.50282288 
       1072.50348873 
       1072.50304483 
   
  
  
       1.92    1.97
       2.55    2.61
   
       1073.10899612 
       1073.12224670 
       1073.11341298 
   
  
  
       1.93    1.98
       2.54    2.59
   
       1077.84108479 
       1077.84490599 
       1077.84235852 
   
  
  
       2.00    2.05
       2.54    2.59
   
       1082.41591280 
       1082.39096928 
       1082.40759829 
   
  
  
       1.79    1.84
       2.33    2.38
   
       1081.15582313 
       1081.16283504 
       1081.15816044 
   
  
  
       1.83    1.87
       2.37    2.42
   
       1094.02093424 
       1094.03362578 
       1094.02516476 
   
  
  
       1.85    1.90
       2.39    2.44
   
       1100.64056927 
       1100.67306142 
       1100.65139999 
   
  
  
       2.13    2.18
       2.67    2.72
   
         22.17735850 
         22.14663158 
         22.16711619 
   
  
  
       2.21    2.25
       2.75    2.80
   
       1072.52825402 
       1072.51359592 
       1072.52336798 
   
  
  
       1.96    2.01
       2.51    2.56
   
       1035.95748209 
       1035.94002139 
       1035.95166185 
   
  
  
       2.08    2.13
       2.63    2.68
   
       1023.40517277 
       1023.39852199 
       1023.40295584 
   
  
  
       2.09    2.14
       2.63    2.68
   
       1023.19157611 
       1023.19160219 
       1023.19158480