MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 11 30 
  21:43:13 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        0.77000000      0.72000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           10.00000000       0.00000000       0.00000000 
            0.00000000       8.00000000       0.00000000 
            0.00000000       0.00000000       8.00000000 
    
        640.00000000 
    
            0.10000000       0.00000000       0.00000000 
            0.00000000       0.12500000       0.00000000 
            0.00000000       0.00000000       0.12500000 
    
   
   
           0.40555669       0.45871323       0.55818486 
           0.44585014       0.43460390       0.35127937 
           0.57736707       0.54373769       0.35853515 
           0.33816260       0.66407488       0.31777572 
           0.27546438       0.50001527       0.62302759 
           0.41003153       0.39731358       0.41821827 
           0.63470413       0.69079095       0.26931069 
           0.68909536       0.54150797       0.47151145 
           0.51278034       0.42758619       0.27873623 
           0.45570958       0.42738667       0.71890886 
           0.42751807       0.52925584       0.42367685 
           0.47615042       0.90308768       0.52867639 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
  
 
 
  
          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 
          0.50000000       0.00000000       0.50000000 
          0.00000000       0.50000000       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
       40
       -1
       -1
        63.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         1
     F  
          1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
         -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
           0.00000006
           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
   
  
  
       50
       40
       40
      100
       80
       80
    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
         0.77000000      0.72000000      0.32000000
      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  
        12.01100000     18.99800000      1.00000000
         0.00000000      0.00000000      0.00000000
         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
        32.00000000
         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  
  
 
 
        12 
         3 
  
   ion
   element
   atomtype
   
    C    1
    C    1
    C    1
    F    2
    F    2
    F    2
    F    2
    F    2
    F    2
    F    2
    H    3
    H    3
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       3C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
       7F      18.99800000      7.00000000  PAW_PBE F 08Apr2002                   
       2H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          10.00000000       0.00000000       0.00000000 
           0.00000000       8.00000000       0.00000000 
           0.00000000       0.00000000       8.00000000 
   
       640.00000000 
   
           0.10000000       0.00000000       0.00000000 
           0.00000000       0.12500000       0.00000000 
           0.00000000       0.00000000       0.12500000 
   
  
  
          0.40555669       0.45871323       0.55818486 
          0.44585014       0.43460390       0.35127937 
          0.57736707       0.54373769       0.35853515 
          0.33816260       0.66407488       0.31777572 
          0.27546438       0.50001527       0.62302759 
          0.41003153       0.39731358       0.41821827 
          0.63470413       0.69079095       0.26931069 
          0.68909536       0.54150797       0.47151145 
          0.51278034       0.42758619       0.27873623 
          0.45570958       0.42738667       0.71890886 
          0.42751807       0.52925584       0.42367685 
          0.47615042       0.90308768       0.52867639 
  
 
 
  
       3.07    3.40
       3.14    3.46
   
         23.83307581 
       2456.55285198 
      -6566.34548519 
        312.04758369 
       4104.28886790 
      -4141.72589677 
         -0.02016694 
       -594.46697682 
       5082.48689363 
        676.65074729 
        676.67091423 
        676.65746961 
   
  
  
       5.23    5.23
       5.23    5.23
   
        119.20974334 
        119.22598310 
        119.21515660 
   
  
  
       4.53    4.55
       4.53    4.55
   
         24.81982296 
         24.82801666 
         24.82255419 
   
  
  
       4.57    4.57
       4.57    4.58
   
         22.19102315 
         22.24692915 
         22.20965848 
   
  
  
       4.72    4.73
       4.75    4.75
   
         22.13020961 
         22.18651987 
         22.14897969 
   
  
  
       4.27    4.27
       4.34    4.35
   
         32.35649707 
         32.41285023 
         32.37528146 
   
  
  
       4.40    4.41
       4.48    4.49
   
         31.54128500 
         31.59687545 
         31.55981515 
   
  
  
       4.49    4.50
       4.57    4.57
   
         34.48992608 
         34.54467835 
         34.50817684 
   
  
  
       4.30    4.30
       4.37    4.37
   
         34.41474295 
         34.46230428 
         34.43059673 
   
  
  
       4.15    4.16
       4.22    4.23
   
         35.71291765 
         35.74836751 
         35.72473427 
   
  
  
       4.38    4.39
       4.46    4.46
   
         35.73444176 
         35.75375400 
         35.74087918 
   
  
  
       4.57    4.58
       4.64    4.65
   
         35.73795882 
         35.75762377 
         35.74451380 
   
  
  
       4.25    4.25
       4.33    4.33
   
         35.63504107 
         35.64015235 
         35.63674483 
   
  
  
       4.34    4.34
       4.41    4.42
   
         35.72060351 
         35.73735037 
         35.72618580 
   
  
  
       4.51    4.51
       4.58    4.59
   
         35.71883096 
         35.73784463 
         35.72516885 
   
  
  
       4.41    4.41
       4.49    4.49
   
         35.70049036 
         35.71465997 
         35.70521356 
   
  
  
       4.35    4.36
       4.43    4.43
   
         35.71985617 
         35.73906943 
         35.72626059 
   
  
  
       4.46    4.47
       4.54    4.54
   
         35.71941362 
         35.73930727 
         35.72604484 
   
  
  
       4.23    4.24
       4.31    4.32
   
         35.71845061 
         35.73881725 
         35.72523949 
   
  
  
       4.17    4.19
       4.25    4.27
   
         35.71760900 
         35.73735356 
         35.72419052 
   
  
  
       3.75    3.79
       3.83    3.86
   
         35.71788204 
         35.73770311 
         35.72448906 
   
  
  
       3.01    3.01
       3.09    3.09
   
         35.71774330 
         35.73775566 
         35.72441409 
   
  
  
       3.19    3.19
       3.27    3.27
   
         35.71768888 
         35.73769859 
         35.72435878 
   
  
  
       2.99    2.99
       3.07    3.08
   
         35.71764634 
         35.73760875 
         35.72430047 
   
  
  
       2.77    2.78
       2.85    2.86
   
         35.71762558 
         35.73762404 
         35.72429174 
   
  
  
       2.28    2.31
       2.36    2.39
   
         35.71760896 
         35.73762109 
         35.72427967