MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2026 01 04 
  17:19:01 
 
 
  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      0.32000000      0.73000000      0.77000000
        2.00000000
        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      0.00400000      0.00400000      0.00700000
      1.30200000      0.00000000      0.00000000      0.00000000      0.00100000      0.00000000      0.00000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           12.00000000       0.00000000       0.00000000 
            0.00000000      12.00000000       0.00000000 
            0.00000000       0.00000000      12.00000000 
    
       1728.00000000 
    
            0.08333333       0.00000000       0.00000000 
            0.00000000       0.08333333       0.00000000 
            0.00000000       0.00000000       0.08333333 
    
   
   
           0.66721195       0.61847215       0.52105504 
           0.75810989       0.69311957       0.34796079 
           0.72571676       0.80409746       0.24305750 
           0.62438500       0.77912903       0.36136815 
           0.71558492       0.84131481       0.94528035 
           0.83410392       0.78380368       0.03056936 
           0.71892649       0.86284052       0.10124232 
           0.75840459       0.37441725       0.37085098 
           0.83338515       0.50265631       0.35762581 
           0.93038090       0.36947325       0.48923867 
           0.80908798       0.36600363       0.57562593 
           0.88633608       0.49370470       0.56064133 
           0.48597957       0.58851009       0.65572113 
           0.29208019       0.65004385       0.63729692 
           0.31414412       0.69573624       0.49841824 
           0.38069196       0.76584359       0.61104115 
           0.42822713       0.52559793       0.53369192 
           0.75503594       0.67592129       0.59645857 
           0.68427256       0.50692087       0.44580409 
           0.53860100       0.65490917       0.50404563 
           0.36949923       0.35357105       0.47760292 
           0.70367883       0.76041987       0.31951985 
           0.75538192       0.82824110       0.02574853 
           0.78625443       0.44930605       0.41646132 
           0.85726865       0.41811262       0.51695679 
           0.45188573       0.60563624       0.57180646 
           0.35388792       0.68413221       0.57947458 
   
  
  
           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 
  
 
 
  
          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
       644.87300000
         0.00001000
       38
       10
       52
       -1
       -1
        68.00000000
        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  
          0.00000000      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      0.00400000      0.00400000      0.00700000
      1.30200000      0.00000000      0.00000000      0.00000000      0.00100000      0.00000000      0.00000000
          2.00000000
     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
   
  
  
       60
       60
       60
      120
      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      0.32000000      0.73000000      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      1.00000000     16.00000000     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
        38.40000000
         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
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    O    3
    O    3
    O    3
    O    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                  
      16H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       4O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       6C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
   
  
 
 
  
   
          12.00000000       0.00000000       0.00000000 
           0.00000000      12.00000000       0.00000000 
           0.00000000       0.00000000      12.00000000 
   
      1728.00000000 
   
           0.08333333       0.00000000       0.00000000 
           0.00000000       0.08333333       0.00000000 
           0.00000000       0.00000000       0.08333333 
   
  
  
          0.66721195       0.61847215       0.52105504 
          0.75810989       0.69311957       0.34796079 
          0.72571676       0.80409746       0.24305750 
          0.62438500       0.77912903       0.36136815 
          0.71558492       0.84131481       0.94528035 
          0.83410392       0.78380368       0.03056936 
          0.71892649       0.86284052       0.10124232 
          0.75840459       0.37441725       0.37085098 
          0.83338515       0.50265631       0.35762581 
          0.93038090       0.36947325       0.48923867 
          0.80908798       0.36600363       0.57562593 
          0.88633608       0.49370470       0.56064133 
          0.48597957       0.58851009       0.65572113 
          0.29208019       0.65004385       0.63729692 
          0.31414412       0.69573624       0.49841824 
          0.38069196       0.76584359       0.61104115 
          0.42822713       0.52559793       0.53369192 
          0.75503594       0.67592129       0.59645857 
          0.68427256       0.50692087       0.44580409 
          0.53860100       0.65490917       0.50404563 
          0.36949923       0.35357105       0.47760292 
          0.70367883       0.76041987       0.31951985 
          0.75538192       0.82824110       0.02574853 
          0.78625443       0.44930605       0.41646132 
          0.85726865       0.41811262       0.51695679 
          0.45188573       0.60563624       0.57180646 
          0.35388792       0.68413221       0.57947458 
  
 
 
  
      14.37   14.44
      14.80   14.87
   
         10.35940808 
       2036.87239150 
      -4265.76958355 
        214.16877601 
       2159.35481182 
      -2152.50641226 
         -0.01103646 
       -448.13690470 
       2914.53999624 
        468.87144669 
        468.88248314 
        468.87512551 
   
  
  
      18.23   18.25
      18.23   18.25
   
         -4.46284966 
         -4.47422829 
         -4.46664253 
   
  
  
      15.55   15.57
      15.55   15.57
   
       -144.83878340 
       -144.79168178 
       -144.82308286 
   
  
  
      15.87   15.88
      15.87   15.88
   
       -152.71905883 
       -152.62483018 
       -152.68764928 
   
  
  
      16.91   16.93
      16.99   17.01
   
       -152.88663224 
       -152.79328448 
       -152.85551632 
   
  
  
      13.98   13.99
      14.44   14.46
   
       -140.27608573 
       -140.32228400 
       -140.29148515 
   
  
  
      14.64   14.65
      15.09   15.10
   
       -139.15479225 
       -139.12775146 
       -139.14577865 
   
  
  
      15.49   15.53
      15.95   15.99
   
       -139.92441567 
       -139.94231674 
       -139.93038269 
   
  
  
      14.87   14.88
      15.35   15.36
   
       -138.27396531 
       -138.29658162 
       -138.28150408 
   
  
  
      12.75   12.76
      13.21   13.22
   
       -138.11180288 
       -138.12492336 
       -138.11617638 
   
  
  
      13.44   13.45
      13.91   13.92
   
       -137.68258756 
       -137.70090089 
       -137.68869200 
   
  
  
      13.59   13.60
      14.06   14.07
   
       -138.23194191 
       -138.26802940 
       -138.24397107 
   
  
  
      14.67   14.71
      15.15   15.19
   
       -138.38872562 
       -138.32120834 
       -138.36621986