MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 09 04 
  20:47:21 
 
 
  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
  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 
    
   
   
           0.80108710       0.58554726       0.07492559 
           0.86270662       0.24552380       0.33654260 
           0.98947921       0.47792425       0.11524218 
           0.12508589       0.33532969       0.23509644 
           0.67739104       0.32319890       0.93983749 
           0.74493473       0.48062703       0.40914399 
           0.99985196       0.35307412       0.02796573 
           0.01443037       0.46317185       0.33069236 
           0.06406621       0.56582864       0.37114191 
           0.68227531       0.25118513       0.73338315 
           0.03397702       0.63777102       0.90194970 
           0.91966200       0.15350839       0.61760612 
           0.84435001       0.37921764       0.49665009 
           0.85039511       0.47128157       0.91957969 
           0.99656235       0.29064909       0.67730158 
           0.98825401       0.40075083       0.67788606 
           0.30185693       0.46378282       0.07235284 
           0.32475535       0.25602810       0.33537168 
           0.63616159       0.43036219       0.09695014 
           0.57254039       0.32368413       0.22485690 
           0.23933162       0.31786714       0.89039143 
           0.41097868       0.49483229       0.34539553 
           0.41771441       0.35470901       0.05947779 
           0.64980418       0.33831661       0.22858794 
           0.14726575       0.42018277       0.76181663 
           0.12031727       0.20869528       0.79704118 
           0.32994917       0.51156714       0.71213244 
           0.39340995       0.19501524       0.67508074 
           0.19992924       0.36207017       0.49396488 
           0.18833211       0.45642701       0.86801719 
           0.54165602       0.31620381       0.54892120 
           0.45604128       0.41176068       0.70908153 
           0.75303276       0.53935774       0.71654025 
           0.96608041       0.57602488       0.76369365 
           0.34384933       0.85380791       0.41178660 
           0.60354778       0.56826196       0.97696543 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
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          17 
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          19 
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          21 
          22 
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          24 
          25 
          26 
          27 
          28 
          29 
          30 
          31 
          32 
          33 
          34 
          35 
          36 
  
 
 
  
          3        2        2 
         0.00000000       0.00000000       0.00000000 
         0.33333333       0.00000000       0.00000000 
         0.00000000       0.50000000       0.00000000 
         0.00000000       0.00000000       0.50000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.33333333       0.00000000       0.00000000 
          0.00000000       0.50000000       0.00000000 
          0.33333333       0.50000000       0.00000000 
          0.00000000       0.00000000       0.50000000 
          0.33333333       0.00000000       0.50000000 
          0.00000000       0.50000000       0.50000000 
          0.33333333       0.50000000       0.50000000 
  
  
          0.08333333 
          0.16666667 
          0.08333333 
          0.16666667 
          0.08333333 
          0.16666667 
          0.08333333 
          0.16666667 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       605.39200000
         0.00001000
       38
       10
      108
       -1
       -1
       142.00000000
        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  
          1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
         -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
           0.00000002
           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
  
  
        3
        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
        27.21602676
         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  
  
 
 
        36 
         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
    O    2
    H    3
    H    3
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      32Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       2O      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 
   
  
  
          0.80108710       0.58554726       0.07492559 
          0.86270662       0.24552380       0.33654260 
          0.98947921       0.47792425       0.11524218 
          0.12508589       0.33532969       0.23509644 
          0.67739104       0.32319890       0.93983749 
          0.74493473       0.48062703       0.40914399 
          0.99985196       0.35307412       0.02796573 
          0.01443037       0.46317185       0.33069236 
          0.06406621       0.56582864       0.37114191 
          0.68227531       0.25118513       0.73338315 
          0.03397702       0.63777102       0.90194970 
          0.91966200       0.15350839       0.61760612 
          0.84435001       0.37921764       0.49665009 
          0.85039511       0.47128157       0.91957969 
          0.99656235       0.29064909       0.67730158 
          0.98825401       0.40075083       0.67788606 
          0.30185693       0.46378282       0.07235284 
          0.32475535       0.25602810       0.33537168 
          0.63616159       0.43036219       0.09695014 
          0.57254039       0.32368413       0.22485690 
          0.23933162       0.31786714       0.89039143 
          0.41097868       0.49483229       0.34539553 
          0.41771441       0.35470901       0.05947779 
          0.64980418       0.33831661       0.22858794 
          0.14726575       0.42018277       0.76181663 
          0.12031727       0.20869528       0.79704118 
          0.32994917       0.51156714       0.71213244 
          0.39340995       0.19501524       0.67508074 
          0.19992924       0.36207017       0.49396488 
          0.18833211       0.45642701       0.86801719 
          0.54165602       0.31620381       0.54892120 
          0.45604128       0.41176068       0.70908153 
          0.75303276       0.53935774       0.71654025 
          0.96608041       0.57602488       0.76369365 
          0.34384933       0.85380791       0.41178660 
          0.60354778       0.56826196       0.97696543 
  
 
 
  
      19.70   19.74
      20.67   20.72
   
         27.86983208 
       8649.06686307 
     -12165.42000067 
       -244.62947578 
       3513.49417245 
      -2953.91778466 
         -0.00542035 
       -184.61124732 
       4187.58753671 
        829.43447555 
        829.43989590 
        829.43628233 
   
  
  
      25.61   25.66
      25.62   25.66
   
        127.30850136 
        127.29847453 
        127.30515908 
   
  
  
      27.40   27.46
      27.40   27.46
   
         23.76192372 
         23.76976481 
         23.76453742 
   
  
  
      28.30   28.40
      28.31   28.40
   
         15.35031505 
         15.36119296 
         15.35394102 
   
  
  
      26.86   26.99
      27.09   27.21
   
         15.00527180 
         15.01612180 
         15.00888847 
   
  
  
      27.78   27.87
      28.91   29.01
   
         40.12389383 
         40.13469485 
         40.12749417 
   
  
  
      28.36   28.46
      29.48   29.58
   
        -16.40797704 
        -16.39932951 
        -16.40509453 
   
  
  
      24.64   24.73
      25.67   25.77
   
         32.68236253 
         32.68907902 
         32.68460136 
   
  
  
      24.38   24.45
      25.49   25.57
   
         45.13523282 
         45.13260091 
         45.13435551 
   
  
  
      26.28   26.39
      27.36   27.47
   
         54.16795510 
         54.15153044 
         54.16248021 
   
  
  
      22.65   22.75
      23.70   23.80
   
         51.29128017 
         51.28591595 
         51.28949210 
   
  
  
      27.13   27.23
      28.13   28.23
   
         51.06572180 
         51.06638700 
         51.06594354 
   
  
  
      22.99   23.13
      24.05   24.19
   
         50.44941581 
         50.44805265 
         50.44896142 
   
  
  
      22.37   22.47
      23.34   23.44
   
         46.54924451 
         46.52881791 
         46.54243565 
   
  
  
      25.33   25.45
      26.34   26.46
   
         43.39820890 
         43.38363916 
         43.39335232