MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 09 04 
  20:47:22 
 
 
  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 
    
   
   
           0.02160590       0.55103555       0.09020213 
           0.90366166       0.28242142       0.43757669 
           0.18289183       0.45689701       0.18671913 
           0.17834302       0.29225429       0.34757987 
           0.86702710       0.34597315       0.04983462 
           0.96331170       0.47501352       0.52431745 
           0.14707073       0.33770930       0.14282090 
           0.17007185       0.41803464       0.39015957 
           0.04581163       0.59982332       0.47105187 
           0.83810554       0.26391482       0.88256602 
           0.17885302       0.58287103       0.72970225 
           0.09631323       0.18535054       0.79346142 
           0.94489507       0.36288777       0.61592450 
           0.85978569       0.46157157       0.94416738 
           0.18407149       0.33040905       0.73273069 
           0.13839433       0.44648400       0.83563847 
           0.50294030       0.44705880       0.16495554 
           0.38444096       0.23105721       0.48499910 
           0.80949996       0.49121394       0.19105117 
           0.61742698       0.25493783       0.34720406 
           0.38576708       0.33553249       0.01537811 
           0.50147425       0.39664762       0.39997549 
           0.60192899       0.32830533       0.17022395 
           0.82007013       0.40180640       0.35528247 
           0.33345696       0.47071614       0.54037405 
           0.33606001       0.23817049       0.89634864 
           0.90440621       0.54487737       0.57781242 
           0.60241836       0.20848464       0.78527585 
           0.44254570       0.32557097       0.61016627 
           0.43330613       0.45705070       0.93907832 
           0.69349104       0.34083947       0.73810929 
           0.65654620       0.46772697       0.76984948 
           0.39149253       0.49619871       0.45417500 
           0.14147601       0.70065464       0.58177513 
           0.09315946       0.59106705       0.63515006 
           0.81894229       0.69297813       0.72173291 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
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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 
   
  
  
          0.02160590       0.55103555       0.09020213 
          0.90366166       0.28242142       0.43757669 
          0.18289183       0.45689701       0.18671913 
          0.17834302       0.29225429       0.34757987 
          0.86702710       0.34597315       0.04983462 
          0.96331170       0.47501352       0.52431745 
          0.14707073       0.33770930       0.14282090 
          0.17007185       0.41803464       0.39015957 
          0.04581163       0.59982332       0.47105187 
          0.83810554       0.26391482       0.88256602 
          0.17885302       0.58287103       0.72970225 
          0.09631323       0.18535054       0.79346142 
          0.94489507       0.36288777       0.61592450 
          0.85978569       0.46157157       0.94416738 
          0.18407149       0.33040905       0.73273069 
          0.13839433       0.44648400       0.83563847 
          0.50294030       0.44705880       0.16495554 
          0.38444096       0.23105721       0.48499910 
          0.80949996       0.49121394       0.19105117 
          0.61742698       0.25493783       0.34720406 
          0.38576708       0.33553249       0.01537811 
          0.50147425       0.39664762       0.39997549 
          0.60192899       0.32830533       0.17022395 
          0.82007013       0.40180640       0.35528247 
          0.33345696       0.47071614       0.54037405 
          0.33606001       0.23817049       0.89634864 
          0.90440621       0.54487737       0.57781242 
          0.60241836       0.20848464       0.78527585 
          0.44254570       0.32557097       0.61016627 
          0.43330613       0.45705070       0.93907832 
          0.69349104       0.34083947       0.73810929 
          0.65654620       0.46772697       0.76984948 
          0.39149253       0.49619871       0.45417500 
          0.14147601       0.70065464       0.58177513 
          0.09315946       0.59106705       0.63515006 
          0.81894229       0.69297813       0.72173291 
  
 
 
  
      20.10   20.16
      21.91   21.97
   
         27.86983208 
       8370.59524000 
     -12031.25789047 
       -240.01341531 
       3513.49417245 
      -2953.91778466 
         -0.01511929 
       -198.29139460 
       4187.58753671 
        676.05117692 
        676.06629620 
        676.05621668 
   
  
  
      25.53   25.58
      25.53   25.58
   
        -51.00194333 
        -51.01091811 
        -51.00493492 
   
  
  
      25.41   25.51
      25.41   25.51
   
       -147.80942486 
       -147.80062757 
       -147.80649243 
   
  
  
      24.80   24.91
      24.80   24.91
   
       -151.57990506 
       -151.57456742 
       -151.57812585 
   
  
  
      27.63   27.74
      27.85   27.97
   
       -151.72146323 
       -151.71612052 
       -151.71968232 
   
  
  
      25.22   25.38
      26.39   26.55
   
       -132.10236984 
       -132.08044340 
       -132.09506103 
   
  
  
      23.74   23.85
      25.23   25.34
   
       -125.82022482 
       -125.82423082 
       -125.82156015 
   
  
  
      22.17   22.28
      23.27   23.38
   
       -120.48759528 
       -120.48258333 
       -120.48592463 
   
  
  
      25.99   26.12
      27.04   27.17
   
       -120.57376954 
       -120.57531910 
       -120.57428606 
   
  
  
      23.18   23.27
      24.25   24.34
   
       -123.26072629 
       -123.27942464 
       -123.26695907 
   
  
  
      22.45   22.61
      23.54   23.70
   
       -126.17462297 
       -126.19447605 
       -126.18124067 
   
  
  
      21.65   21.76
      22.69   22.80
   
       -133.91361491 
       -133.93424488 
       -133.92049157 
   
  
  
      22.66   22.81
      23.73   23.88
   
       -136.60209812 
       -136.62653595 
       -136.61024407 
   
  
  
      22.86   22.95
      23.99   24.08
   
       -139.78395920 
       -139.80078567 
       -139.78956802 
   
  
  
      24.76   24.87
      25.82   25.93
   
       -139.64514300 
       -139.66185041 
       -139.65071213 
   
  
  
      22.11   22.33
      23.14   23.36
   
       -140.99434347 
       -141.00963186 
       -140.99943960