MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 12 30 
  20:35:58 
 
 
  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 
    
   
   
           0.54950271       0.39471092       0.50322088 
           0.55720856       0.46504304       0.38511807 
           0.56022090       0.47431283       0.61373989 
           0.64015486       0.30943032       0.51369023 
           0.45469448       0.33742166       0.50437625 
           0.47205854       0.40942223       0.25474248 
           0.41268019       0.49651354       0.35133592 
           0.44828578       0.61116190       0.17981671 
           0.57567915       0.59957988       0.21689726 
           0.50151856       0.72645242       0.35919049 
           0.49488576       0.62626705       0.57942087 
           0.42000040       0.52506093       0.64482257 
           0.46922267       0.67350079       0.77980336 
           0.59188707       0.64170868       0.75496701 
           0.51657890       0.54153407       0.82059826 
           0.65041783       0.16061564       0.42743729 
           0.66158397       0.28278918       0.34330760 
           0.82034292       0.18969746       0.37146837 
           0.80814613       0.20561446       0.51872348 
           0.81932752       0.32553381       0.43207780 
           0.49071108       0.80848526       0.44216993 
           0.48148806       0.48456883       0.30742852 
           0.50359381       0.58327789       0.23678319 
           0.49321748       0.55977942       0.64312777 
           0.51931510       0.60681440       0.75642282 
           0.68081930       0.24551953       0.42444267 
           0.78857230       0.24142219       0.43754754 
   
  
  
           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 
   
  
  
          0.54950271       0.39471092       0.50322088 
          0.55720856       0.46504304       0.38511807 
          0.56022090       0.47431283       0.61373989 
          0.64015486       0.30943032       0.51369023 
          0.45469448       0.33742166       0.50437625 
          0.47205854       0.40942223       0.25474248 
          0.41268019       0.49651354       0.35133592 
          0.44828578       0.61116190       0.17981671 
          0.57567915       0.59957988       0.21689726 
          0.50151856       0.72645242       0.35919049 
          0.49488576       0.62626705       0.57942087 
          0.42000040       0.52506093       0.64482257 
          0.46922267       0.67350079       0.77980336 
          0.59188707       0.64170868       0.75496701 
          0.51657890       0.54153407       0.82059826 
          0.65041783       0.16061564       0.42743729 
          0.66158397       0.28278918       0.34330760 
          0.82034292       0.18969746       0.37146837 
          0.80814613       0.20561446       0.51872348 
          0.81932752       0.32553381       0.43207780 
          0.49071108       0.80848526       0.44216993 
          0.48148806       0.48456883       0.30742852 
          0.50359381       0.58327789       0.23678319 
          0.49321748       0.55977942       0.64312777 
          0.51931510       0.60681440       0.75642282 
          0.68081930       0.24551953       0.42444267 
          0.78857230       0.24142219       0.43754754 
  
 
 
  
       5.34    5.44
       5.84    5.94
   
          7.57899788 
       2854.83860321 
      -4693.69571002 
        191.50144965 
       1815.17968991 
      -1806.54976536 
         -0.01505188 
       -439.75529730 
       2494.75543287 
        423.83834896 
        423.85340084 
        423.84336626 
   
  
  
       8.34    8.36
       8.34    8.36
   
         -3.76227013 
         -3.77173977 
         -3.76542668 
   
  
  
       6.89    6.90
       6.90    6.91
   
       -143.93711879 
       -143.94970915 
       -143.94131558 
   
  
  
       7.18    7.19
       7.18    7.19
   
       -153.90454533 
       -153.91614200 
       -153.90841089 
   
  
  
       7.50    7.51
       7.57    7.58
   
       -154.15864093 
       -154.17023677 
       -154.16250621 
   
  
  
       6.55    6.56
       7.05    7.06
   
       -142.65240490 
       -142.66547215 
       -142.65676065 
   
  
  
       6.16    6.17
       6.70    6.70
   
       -140.61550922 
       -140.62898991 
       -140.62000278 
   
  
  
       6.18    6.18
       6.69    6.70
   
       -140.32589186 
       -140.34061032 
       -140.33079801 
   
  
  
       6.25    6.26
       6.77    6.77
   
       -140.30366626 
       -140.31775009 
       -140.30836087