MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 12 30 
  20:36:01 
 
 
  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      0.73000000      0.32000000      0.77000000
        1.00000000
        0.00100000     -0.00800000     -0.01400000     -0.00900000      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
      0.10600000     -0.00100000      0.00200000      0.00200000      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 
    
   
   
           0.54945063       0.39638017       0.50490613 
           0.55745673       0.46630916       0.38668902 
           0.56051008       0.47648237       0.61512913 
           0.63964807       0.31052401       0.51597858 
           0.45440881       0.33970922       0.50656104 
           0.47568658       0.41086774       0.25346990 
           0.41289021       0.49397587       0.35113709 
           0.44765993       0.60730635       0.17963481 
           0.57396063       0.59134201       0.20779500 
           0.50375962       0.69496171       0.32801789 
           0.49650191       0.62895531       0.57980013 
           0.42030630       0.52854357       0.64420057 
           0.46913369       0.67668907       0.77973267 
           0.59187203       0.64361330       0.75668720 
           0.51514113       0.54427730       0.82134050 
           0.65024183       0.16159482       0.42997507 
           0.66119082       0.28365724       0.34570047 
           0.82005482       0.19101110       0.37391321 
           0.80791569       0.20708139       0.52117392 
           0.81884916       0.32689731       0.43436002 
           0.48826291       0.81331148       0.45153530 
           0.48219925       0.48481901       0.30793259 
           0.50345928       0.58664052       0.23944473 
           0.49379968       0.56251662       0.64355587 
           0.51901597       0.60948247       0.75715816 
           0.68049469       0.24655782       0.42688496 
           0.78824358       0.24273142       0.43996330 
   
  
  
           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     -0.00800000     -0.01400000     -0.00900000      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
      0.10600000     -0.00100000      0.00200000      0.00200000      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 
   
  
  
          0.54945063       0.39638017       0.50490613 
          0.55745673       0.46630916       0.38668902 
          0.56051008       0.47648237       0.61512913 
          0.63964807       0.31052401       0.51597858 
          0.45440881       0.33970922       0.50656104 
          0.47568658       0.41086774       0.25346990 
          0.41289021       0.49397587       0.35113709 
          0.44765993       0.60730635       0.17963481 
          0.57396063       0.59134201       0.20779500 
          0.50375962       0.69496171       0.32801789 
          0.49650191       0.62895531       0.57980013 
          0.42030630       0.52854357       0.64420057 
          0.46913369       0.67668907       0.77973267 
          0.59187203       0.64361330       0.75668720 
          0.51514113       0.54427730       0.82134050 
          0.65024183       0.16159482       0.42997507 
          0.66119082       0.28365724       0.34570047 
          0.82005482       0.19101110       0.37391321 
          0.80791569       0.20708139       0.52117392 
          0.81884916       0.32689731       0.43436002 
          0.48826291       0.81331148       0.45153530 
          0.48219925       0.48481901       0.30793259 
          0.50345928       0.58664052       0.23944473 
          0.49379968       0.56251662       0.64355587 
          0.51901597       0.60948247       0.75715816 
          0.68049469       0.24655782       0.42688496 
          0.78824358       0.24273142       0.43996330 
  
 
 
  
       7.07    7.13
       7.62    7.68
   
          7.57899788 
       2867.18518764 
      -4705.72928053 
        191.59952000 
       1815.17968991 
      -1806.54976536 
         -0.00727512 
       -453.59952927 
       2494.75543287 
        410.41297803 
        410.42025315 
        410.41540307 
   
  
  
       8.52    8.53
       8.52    8.53
   
         -9.61365349 
         -9.60991063 
         -9.61240587 
   
  
  
       7.14    7.14
       7.14    7.14
   
       -144.75807053 
       -144.77000727 
       -144.76204945 
   
  
  
       7.15    7.16
       7.15    7.16
   
       -154.25157474 
       -154.26317176 
       -154.25544042 
   
  
  
       7.27    7.28
       7.35    7.36
   
       -154.49349917 
       -154.50509500 
       -154.49736444 
   
  
  
       5.89    5.90
       6.41    6.42
   
       -140.53580578 
       -140.54933319 
       -140.54031492 
   
  
  
       6.33    6.34
       6.93    6.94
   
       -140.17732505 
       -140.19153269 
       -140.18206093 
   
  
  
       6.08    6.10
       6.69    6.70
   
       -139.55027259 
       -139.56785563 
       -139.55613360 
   
  
  
       5.91    5.92
       6.47    6.48
   
       -140.30492124 
       -140.32112346 
       -140.31032198