MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 31 
  21:52:04 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       2
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        0.73000000      1.11000000      0.32000000      0.75000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           10.00000000       0.00000000       0.00000000 
            0.00000000      10.00000000       0.00000000 
            0.00000000       0.00000000      10.00000000 
    
       1000.00000000 
    
            0.10000000       0.00000000       0.00000000 
            0.00000000       0.10000000       0.00000000 
            0.00000000       0.00000000       0.10000000 
    
   
   
           0.09278418       0.56736922       0.14581415 
           0.85185848       0.21441109       0.42608153 
           0.77794276       0.47816659       0.79097237 
           0.58132025       0.36818009       0.27132261 
           0.64281154       0.40422703       0.25838139 
           0.00837027       0.35152419       0.09522779 
           0.51921090       0.03369276       0.81724445 
           0.20659107       0.22781163       0.42305179 
           0.92789277       0.33978165       0.48254171 
           0.83552844       0.35798108       0.73767108 
           0.67142598       0.03022031       0.14436086 
           0.72433377       0.26185927       0.52247741 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
  
 
 
  
          2        2        2 
         0.00000000       0.00000000       0.00000000 
         0.50000000       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 
          0.50000000       0.00000000       0.00000000 
          0.00000000       0.50000000       0.00000000 
          0.00000000       0.00000000       0.50000000 
          0.50000000       0.50000000       0.00000000 
          0.00000000       0.50000000       0.50000000 
          0.50000000       0.00000000       0.50000000 
          0.50000000       0.50000000       0.50000000 
  
  
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       627.11200000
         0.00001000
       38
       10
       26
       -1
       -1
        27.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -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
     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
           0.00000010
           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
   
  
  
       50
       50
       50
      100
      100
      100
    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
         0.73000000      1.11000000      0.32000000      0.75000000
      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
  
  
        2
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        16.00000000     28.08500000      1.00000000     14.00100000
         0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      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
        50.00000000
         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  
  
 
 
        12 
         4 
  
   ion
   element
   atomtype
   
    O    1
    Si   2
    Si   2
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    N    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       2Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       8H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       1N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
   
  
 
 
  
   
          10.00000000       0.00000000       0.00000000 
           0.00000000      10.00000000       0.00000000 
           0.00000000       0.00000000      10.00000000 
   
      1000.00000000 
   
           0.10000000       0.00000000       0.00000000 
           0.00000000       0.10000000       0.00000000 
           0.00000000       0.00000000       0.10000000 
   
  
  
          0.09278418       0.56736922       0.14581415 
          0.85185848       0.21441109       0.42608153 
          0.77794276       0.47816659       0.79097237 
          0.58132025       0.36818009       0.27132261 
          0.64281154       0.40422703       0.25838139 
          0.00837027       0.35152419       0.09522779 
          0.51921090       0.03369276       0.81724445 
          0.20659107       0.22781163       0.42305179 
          0.92789277       0.33978165       0.48254171 
          0.83552844       0.35798108       0.73767108 
          0.67142598       0.03022031       0.14436086 
          0.72433377       0.26185927       0.52247741 
  
  
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     F  F  F 
  
  
         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
       6.80    6.88
       7.04    7.12
   
          2.18778779 
       -104.49603506 
       -706.84501403 
         43.36986082 
        741.62526794 
       -709.47216318 
         -0.02214235 
       -127.68789781 
       1002.69875223 
        141.35841635 
        141.38055870 
        141.36579713 
   
  
  
       9.11    9.12
       9.11    9.12
   
         15.09713053 
         15.10141123 
         15.09855743 
   
  
  
       7.89    7.90
       7.89    7.90
   
        -27.70872880 
        -27.71500821 
        -27.71082194 
   
  
  
       8.05    8.06
       8.05    8.06
   
        -30.00721921 
        -30.01348081 
        -30.00930641 
   
  
  
       8.08    8.10
       8.14    8.16
   
        -30.04373024 
        -30.04998790 
        -30.04581612 
   
  
  
       7.31    7.33
       7.62    7.63
   
        -24.88972788 
        -24.84228603 
        -24.87391393 
   
  
  
       7.80    7.82
       8.12    8.13
   
        -20.84614404 
        -20.83256765 
        -20.84161858 
   
  
  
       7.97    7.99
       8.28    8.30
   
        -21.66177133 
        -21.68631446 
        -21.66995237 
   
  
  
       7.52    7.54
       7.86    7.88
   
        -22.26545967 
        -22.30359644 
        -22.27817193 
   
  
  
       7.69    7.70
       8.02    8.04
   
        -22.37806409 
        -22.39047533 
        -22.38220117 
   
  
  
       7.13    7.14
       7.45    7.46
   
        -22.56985256 
        -22.60609170 
        -22.58193227 
   
  
  
       7.17    7.19
       7.49    7.51
   
        -22.76035084 
        -22.79672918 
        -22.77247695 
   
  
  
       7.05    7.06
       7.35    7.36
   
        -23.77757780 
        -23.72310479 
        -23.75942013 
   
  
  
       7.57    7.59
       7.86    7.88
   
        -25.75513200 
        -25.71407222 
        -25.74144541 
   
  
  
       7.95    7.97
       8.25    8.27
   
        -26.74151985 
        -26.72196540 
        -26.73500170 
   
  
  
       7.72    7.74
       8.02    8.03
   
        -27.39479764 
        -27.37530253 
        -27.38829927 
   
  
  
       7.78    7.80
       8.08    8.10
   
        -29.17078825 
        -29.12846846 
        -29.15668165 
   
  
  
       8.13    8.14
       8.43    8.45
   
        -29.99023857 
        -29.93873187 
        -29.97306967 
   
  
  
       7.84    7.86
       8.15    8.16
   
        -30.53021854 
        -30.50042310 
        -30.52028672 
   
  
  
       6.16    6.18
       6.45    6.47
   
        -30.44928624 
        -30.41456711 
        -30.43771320