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 
    
   
   
           0.62699724       0.56862521       0.50787524 
           0.66081027       0.61544502       0.38713311 
           0.65967596       0.64598728       0.61211969 
           0.68270969       0.45162483       0.53328329 
           0.43771021       0.55787650       0.49647795 
           0.58054182       0.60289022       0.24211316 
           0.53765064       0.70176987       0.34015048 
           0.61477633       0.79559461       0.17639926 
           0.72393258       0.72417809       0.20467507 
           0.67963621       0.82484746       0.30110954 
           0.65718578       0.81401573       0.56488406 
           0.54838624       0.76114516       0.62128036 
           0.63023954       0.88460047       0.75863518 
           0.73437723       0.79881909       0.75334623 
           0.62584526       0.74485897       0.80966713 
           0.62977358       0.30550837       0.46422575 
           0.69109579       0.39396168       0.36842932 
           0.78959178       0.22648373       0.41761765 
           0.78597650       0.26529121       0.56121614 
           0.84656632       0.35166609       0.46293943 
           0.34456075       0.55391873       0.48543532 
           0.60197112       0.66852235       0.30067788 
           0.65888795       0.75828630       0.24291388 
           0.62605117       0.76072213       0.63016824 
           0.65624923       0.79881577       0.74464906 
           0.69201052       0.35967849       0.45321361 
           0.78407204       0.29768635       0.47571867 
   
  
  
           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 
   
  
  
          0.62699724       0.56862521       0.50787524 
          0.66081027       0.61544502       0.38713311 
          0.65967596       0.64598728       0.61211969 
          0.68270969       0.45162483       0.53328329 
          0.43771021       0.55787650       0.49647795 
          0.58054182       0.60289022       0.24211316 
          0.53765064       0.70176987       0.34015048 
          0.61477633       0.79559461       0.17639926 
          0.72393258       0.72417809       0.20467507 
          0.67963621       0.82484746       0.30110954 
          0.65718578       0.81401573       0.56488406 
          0.54838624       0.76114516       0.62128036 
          0.63023954       0.88460047       0.75863518 
          0.73437723       0.79881909       0.75334623 
          0.62584526       0.74485897       0.80966713 
          0.62977358       0.30550837       0.46422575 
          0.69109579       0.39396168       0.36842932 
          0.78959178       0.22648373       0.41761765 
          0.78597650       0.26529121       0.56121614 
          0.84656632       0.35166609       0.46293943 
          0.34456075       0.55391873       0.48543532 
          0.60197112       0.66852235       0.30067788 
          0.65888795       0.75828630       0.24291388 
          0.62605117       0.76072213       0.63016824 
          0.65624923       0.79881577       0.74464906 
          0.69201052       0.35967849       0.45321361 
          0.78407204       0.29768635       0.47571867 
  
 
 
  
       6.82    6.92
       7.36    7.47
   
          7.57899788 
       2873.47766401 
      -4710.57516105 
        191.57845187 
       1815.17967868 
      -1806.54975558 
         -0.01122622 
       -453.91539966 
       2494.75543287 
        411.51868279 
        411.52990901 
        411.52242487 
   
  
  
       8.34    8.35
       8.34    8.35
   
        -12.55365051 
        -12.56240689 
        -12.55656931 
   
  
  
       6.95    6.95
       6.95    6.95
   
       -146.81044284 
       -146.82292359 
       -146.81460309 
   
  
  
       7.03    7.03
       7.03    7.03
   
       -155.65124359 
       -155.66283981 
       -155.65510900 
   
  
  
       7.05    7.06
       7.13    7.13
   
       -155.86454348 
       -155.87613932 
       -155.86840876 
   
  
  
       6.39    6.40
       7.06    7.07
   
       -143.79076565 
       -143.80252429 
       -143.79468520 
   
  
  
       6.52    6.52
       7.10    7.10
   
       -141.69278919 
       -141.70468055 
       -141.69675298 
   
  
  
       6.30    6.30
       6.87    6.88
   
       -141.34007869 
       -141.35216696 
       -141.34410811 
   
  
  
       6.12    6.14
       6.65    6.67
   
       -141.30707283 
       -141.31903163 
       -141.31105910