MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2026 01 04 
  18:38:13 
 
 
  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      0.77000000
        1.00000000
        0.00100000      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      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           14.00000000       0.00000000       0.00000000 
            0.00000000      12.00000000       0.00000000 
            0.00000000       0.00000000      12.00000000 
    
       2016.00000000 
    
            0.07142857       0.00000000       0.00000000 
            0.00000000       0.08333333       0.00000000 
            0.00000000       0.00000000       0.08333333 
    
   
   
           0.62369150       0.56890037       0.50799793 
           0.66011497       0.61515300       0.38806340 
           0.65882798       0.64482438       0.61131908 
           0.68234075       0.45223798       0.53323082 
           0.45113916       0.55819513       0.49772235 
           0.58044315       0.60304423       0.24233541 
           0.53778177       0.70194245       0.34035113 
           0.61485708       0.79558619       0.17637102 
           0.72398544       0.72410662       0.20455860 
           0.67983521       0.82492082       0.30097480 
           0.65729787       0.81390841       0.56493258 
           0.54846573       0.76114396       0.62134861 
           0.63034522       0.88466476       0.75859222 
           0.73442660       0.79878508       0.75342080 
           0.62581535       0.74500334       0.80973221 
           0.62993801       0.30564669       0.46437125 
           0.69125064       0.39394911       0.36842872 
           0.78959940       0.22631422       0.41763924 
           0.78621562       0.26523422       0.56118394 
           0.84679289       0.35143234       0.46275582 
           0.33464762       0.55354493       0.48421213 
           0.60176521       0.66883612       0.30043235 
           0.65908617       0.75830822       0.24290772 
           0.62587715       0.76120118       0.63007129 
           0.65632544       0.79876466       0.74469884 
           0.69215241       0.35951590       0.45295464 
           0.78426343       0.29765538       0.47574783 
   
  
  
           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 
  
 
 
  
          1        2        2 
         0.00000000       0.00000000       0.00000000 
         1.00000000       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 
          0.00000000       0.50000000       0.00000000 
          0.00000000       0.00000000       0.50000000 
          0.00000000       0.50000000       0.50000000 
  
  
          0.25000000 
          0.25000000 
          0.25000000 
          0.25000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
       48
       -1
       -1
        63.00000000
        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  
          0.00100000      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      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
          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
           0.00000005
           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
   
  
  
       70
       60
       60
      140
      120
      120
    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      0.77000000
      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     12.01100000
         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
        44.80000000
         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  
  
 
 
        27 
         4 
  
   ion
   element
   atomtype
   
    Si   1
    O    2
    O    2
    O    2
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    C    4
    C    4
    C    4
    C    4
    C    4
    C    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       3O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
      17H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       6C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
   
  
 
 
  
   
          14.00000000       0.00000000       0.00000000 
           0.00000000      12.00000000       0.00000000 
           0.00000000       0.00000000      12.00000000 
   
      2016.00000000 
   
           0.07142857       0.00000000       0.00000000 
           0.00000000       0.08333333       0.00000000 
           0.00000000       0.00000000       0.08333333 
   
  
  
          0.62369150       0.56890037       0.50799793 
          0.66011497       0.61515300       0.38806340 
          0.65882798       0.64482438       0.61131908 
          0.68234075       0.45223798       0.53323082 
          0.45113916       0.55819513       0.49772235 
          0.58044315       0.60304423       0.24233541 
          0.53778177       0.70194245       0.34035113 
          0.61485708       0.79558619       0.17637102 
          0.72398544       0.72410662       0.20455860 
          0.67983521       0.82492082       0.30097480 
          0.65729787       0.81390841       0.56493258 
          0.54846573       0.76114396       0.62134861 
          0.63034522       0.88466476       0.75859222 
          0.73442660       0.79878508       0.75342080 
          0.62581535       0.74500334       0.80973221 
          0.62993801       0.30564669       0.46437125 
          0.69125064       0.39394911       0.36842872 
          0.78959940       0.22631422       0.41763924 
          0.78621562       0.26523422       0.56118394 
          0.84679289       0.35143234       0.46275582 
          0.33464762       0.55354493       0.48421213 
          0.60176521       0.66883612       0.30043235 
          0.65908617       0.75830822       0.24290772 
          0.62587715       0.76120118       0.63007129 
          0.65632544       0.79876466       0.74469884 
          0.69215241       0.35951590       0.45295464 
          0.78426343       0.29765538       0.47574783 
  
 
 
  
       6.80    6.90
       7.41    7.51
   
          7.57899788 
       2872.15317302 
      -4710.97269811 
        191.43298764 
       1815.17967868 
      -1806.54975558 
          0.00334691 
       -443.60747631 
       2494.75543287 
        419.97368700 
        419.97034009 
        419.97257136 
   
  
  
       8.32    8.33
       8.32    8.33
   
         -8.10436802 
         -8.11436867 
         -8.10770157 
   
  
  
       6.96    6.96
       6.96    6.96
   
       -145.60052163 
       -145.61253146 
       -145.60452490 
   
  
  
       7.02    7.03
       7.02    7.03
   
       -154.82165824 
       -154.83325455 
       -154.82552367 
   
  
  
       7.12    7.12
       7.20    7.21
   
       -155.04219122 
       -155.05378704 
       -155.04605649 
   
  
  
       6.39    6.39
       7.01    7.02
   
       -142.77492972 
       -142.78677573 
       -142.77887839 
   
  
  
       6.57    6.58
       7.14    7.15
   
       -140.81160872 
       -140.83039573 
       -140.81787106 
   
  
  
       6.32    6.33
       6.88    6.89
   
       -140.61801813 
       -140.63694411 
       -140.62432679 
   
  
  
       5.99    5.99
       6.57    6.57
   
       -140.64648154 
       -140.66252690 
       -140.65182999