vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 09 02 
  10:15:34 
 
 
  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 
    
   
   
           0.35426439       0.48391050       0.73684329 
           0.32691383       0.68687918       0.48837139 
           0.83842096       0.64553645       0.00324379 
           0.12558339       0.19834072       0.87011883 
           0.51487867       0.77513126       0.58577159 
           0.70981202       0.53552942       0.23118303 
           0.11775963       0.63204452       0.82078764 
           0.21302573       0.47084656       0.28884162 
           0.32839374       0.20883959       0.70387706 
           0.31741655       0.46310685       0.49692600 
           0.40203637       0.84826527       0.02536094 
           0.84083131       0.81678485       0.45367129 
           0.10750954       0.37129340       0.08044821 
           0.94608001       0.02047581       0.51594062 
           0.89429511       0.43999557       0.28498003 
           0.65300559       0.52677861       0.74387295 
           0.51670924       0.25354014       0.86027301 
           0.27762243       0.82020380       0.83246667 
           0.09311710       0.34369206       0.02688756 
           0.10142351       0.40648761       0.76594159 
           0.29837934       0.70064067       0.08193885 
           0.74555687       0.72399327       0.57071899 
           0.13189722       0.61950186       0.20679921 
           0.38533754       0.60591593       0.64304526 
           0.82000390       0.98222921       0.79724817 
           0.77819125       0.65715103       0.00125973 
           0.29715512       0.38175814       0.13551442 
           0.84072945       0.39915702       0.72397015 
           0.76625549       0.61858259       0.16998877 
           0.60317491       0.69612388       0.10285885 
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           0.53942248       0.54695232       0.50074230 
           0.27149169       0.63110472       0.36243396 
           0.55140187       0.79706077       0.42114496 
           0.30663087       0.81248582       0.48710546 
   
  
  
           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 
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          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 
   
  
  
          0.35426439       0.48391050       0.73684329 
          0.32691383       0.68687918       0.48837139 
          0.83842096       0.64553645       0.00324379 
          0.12558339       0.19834072       0.87011883 
          0.51487867       0.77513126       0.58577159 
          0.70981202       0.53552942       0.23118303 
          0.11775963       0.63204452       0.82078764 
          0.21302573       0.47084656       0.28884162 
          0.32839374       0.20883959       0.70387706 
          0.31741655       0.46310685       0.49692600 
          0.40203637       0.84826527       0.02536094 
          0.84083131       0.81678485       0.45367129 
          0.10750954       0.37129340       0.08044821 
          0.94608001       0.02047581       0.51594062 
          0.89429511       0.43999557       0.28498003 
          0.65300559       0.52677861       0.74387295 
          0.51670924       0.25354014       0.86027301 
          0.27762243       0.82020380       0.83246667 
          0.09311710       0.34369206       0.02688756 
          0.10142351       0.40648761       0.76594159 
          0.29837934       0.70064067       0.08193885 
          0.74555687       0.72399327       0.57071899 
          0.13189722       0.61950186       0.20679921 
          0.38533754       0.60591593       0.64304526 
          0.82000390       0.98222921       0.79724817 
          0.77819125       0.65715103       0.00125973 
          0.29715512       0.38175814       0.13551442 
          0.84072945       0.39915702       0.72397015 
          0.76625549       0.61858259       0.16998877 
          0.60317491       0.69612388       0.10285885 
          0.00222072       0.36591839       0.99273404 
          0.53942248       0.54695232       0.50074230 
          0.27149169       0.63110472       0.36243396 
          0.55140187       0.79706077       0.42114496 
          0.30663087       0.81248582       0.48710546 
  
 
 
  
   
   
   
         24.76344702 
       1987.45417786 
      -4774.33809557 
       -289.07965516 
       3170.77583059 
      -2609.60722799 
         -0.00876070 
       -188.07669507 
       3755.32434067 
       1077.20736166 
       1077.21612237 
       1077.21028190 
   
  
  
   
   
   
        413.86065705 
        413.86926157 
        413.86352523 
   
  
  
   
   
   
        258.51633393 
        258.52800381 
        258.52022389 
   
  
  
   
   
   
        242.58823739 
        242.62990001 
        242.60212493 
   
  
  
   
   
   
        241.81454802 
        241.86041676 
        241.82983760 
   
  
  
   
   
   
        268.17193755 
        268.14967455 
        268.16451655 
   
  
  
   
   
   
        279.65626007 
        279.63347868 
        279.64866627 
   
  
  
   
   
   
        332.37749539 
        332.38521567 
        332.38006882 
   
  
  
   
   
   
        326.54014454 
        326.58524720 
        326.55517876 
   
  
  
   
   
   
        326.70099720 
        326.71886349 
        326.70695263 
   
  
  
   
   
   
        322.50345049 
        322.48895207 
        322.49861768 
   
  
  
   
   
   
        325.57687004 
        325.57717238 
        325.57697082 
   
  
  
   
   
   
        328.76677397 
        328.78235701 
        328.77196831 
   
  
  
   
   
   
        327.92954840 
        327.94843550 
        327.93584410 
   
  
  
   
   
   
        329.31378112 
        329.33490604 
        329.32082276 
   
  
  
   
   
   
        330.85935616 
        330.76887553 
        330.82919595 
   
  
  
   
   
   
        331.12879610 
        331.03900577 
        331.09886599 
   
  
  
   
   
   
        331.16014054 
        331.07033489 
        331.13020532 
   
  
  
   
   
   
        331.20389980 
        331.11882036 
        331.17553999 
   
  
  
   
   
   
        330.96070496 
        330.87589474 
        330.93243489 
   
  
  
   
   
   
        331.68393145 
        331.62468652 
        331.66418314 
   
  
  
   
   
   
        332.01257828 
        331.99967891 
        332.00827849 
   
  
  
   
   
   
        331.96503300 
        331.94720783 
        331.95909128 
   
  
  
   
   
   
        331.85829266 
        331.82620059 
        331.84759530 
   
  
  
   
   
   
        331.92805823 
        331.89474711 
        331.91695452 
   
  
  
   
   
   
        331.92681737 
        331.90080501 
        331.91814658 
   
  
  
   
   
   
        331.88648034 
        331.84979402 
        331.87425157 
   
  
  
   
   
   
        331.87110099 
        331.84187539 
        331.86135913 
   
  
  
   
   
   
        331.83340135 
        331.80000238 
        331.82226836 
   
  
  
   
   
   
        331.84381234 
        331.81661121 
        331.83474530 
   
  
  
   
   
   
        331.83012734 
        331.80320181 
        331.82115216 
   
  
  
   
   
   
        331.82930377 
        331.80251311 
        331.82037355 
   
  
  
   
   
   
        331.82972660 
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        331.82349616 
        331.79397871 
        331.81365701 
   
  
  
   
   
   
        331.82351271 
        331.79378901 
        331.81360481 
   
  
  
   
   
   
        331.82807170 
        331.79634511 
        331.81749617 
   
  
  
   
   
   
        331.82044934 
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        331.80958455 
   
  
  
   
   
   
        331.80640588 
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        331.79519095 
   
  
  
   
   
   
        331.81462045 
        331.78118446 
        331.80347512 
   
  
  
   
   
   
        331.81484639 
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        331.80352862 
   
  
  
   
   
   
        331.72817515 
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        331.74907958 
        331.71072440 
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        331.76297675 
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        331.78144732 
        331.74220426 
        331.76836630 
   
  
  
   
   
   
        331.76879866 
        331.73408865 
        331.75722865 
   
  
  
   
   
   
        331.76909227 
        331.73772553 
        331.75863669 
   
  
  
   
   
   
        331.76534544 
        331.73846003 
        331.75638364 
   
  
  
   
   
   
        331.76248448 
        331.73713108 
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        331.78278907 
        331.75639170 
        331.77398995 
   
  
  
   
   
   
        331.82704571 
        331.79925630 
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        331.88156921 
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        331.86506830 
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        331.83767061 
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        331.84016581 
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        331.83519025 
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        331.87100776 
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        331.85959496 
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        331.92532581 
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        331.94983881 
        331.90907668 
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        331.95138163 
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        336.05552602 
        335.99908395 
        336.03671200 
   
  
  
   
   
   
        337.70309174 
        337.62761309 
        337.67793219 
   
  
  
   
   
   
        336.97569790 
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        336.94277578 
        336.86876307 
        336.91810487 
   
  
  
   
   
   
        337.90852086 
        337.83994009 
        337.88566060 
   
  
  
   
   
   
        343.95555125 
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        343.89990912 
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        343.85701273 
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        343.95696616 
        343.88608461 
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        343.16015557 
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        344.93811844 
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        343.32800008 
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        342.61528427 
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        342.91536638 
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        343.32122296 
        343.28977670 
        343.31074087 
   
  
  
   
   
   
        337.29471463 
        337.27434216 
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        337.45896881 
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        337.50237559 
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        337.53377976 
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        337.45774075 
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        332.25272629 
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        332.42287116 
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        332.66165936 
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        332.67421671 
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        332.88174506 
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        333.05037523 
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        332.03287962 
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