MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 12 01 
  23:31:44 
 
 
  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 
    
   
   
           0.58457854       0.27267739       0.84946174 
           0.35683502       0.58472802       0.17686854 
           0.46828933       0.84630620       0.24314962 
           0.03567439       0.39483895       0.83733789 
           0.23366558       0.06279294       0.20141873 
           0.50670343       0.77398903       0.76564254 
           0.82593953       0.89708097       0.89565629 
           0.28493171       0.39015673       0.89202571 
           0.16328318       0.82671737       0.90798672 
           0.39025522       0.61739977       0.95762237 
           0.41287426       0.76589917       0.62359245 
           0.44706321       0.95576827       0.56936315 
   
  
  
           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 
   
  
  
          0.58457854       0.27267739       0.84946174 
          0.35683502       0.58472802       0.17686854 
          0.46828933       0.84630620       0.24314962 
          0.03567439       0.39483895       0.83733789 
          0.23366558       0.06279294       0.20141873 
          0.50670343       0.77398903       0.76564254 
          0.82593953       0.89708097       0.89565629 
          0.28493171       0.39015673       0.89202571 
          0.16328318       0.82671737       0.90798672 
          0.39025522       0.61739977       0.95762237 
          0.41287426       0.76589917       0.62359245 
          0.44706321       0.95576827       0.56936315 
  
  
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     F  F  F 
     F  F  F 
  
  
         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
       3.41    3.63
       3.47    3.69
   
         23.83307581 
      -1054.13849489 
      -3441.91214519 
        290.47309222 
       4104.28886790 
      -4141.72589677 
          0.00322620 
       -313.60730916 
       5082.48689363 
        549.70130975 
        549.69808355 
        549.70023435 
   
  
  
       5.00    5.01
       5.00    5.01
   
         57.14616965 
         57.15268592 
         57.14834174 
   
  
  
       4.29    4.29
       4.29    4.30
   
        -39.15962563 
        -39.10646545 
        -39.14190557 
   
  
  
       3.92    3.92
       3.92    3.92
   
        -42.18699462 
        -42.13118928 
        -42.16839284 
   
  
  
       5.33    5.34
       5.35    5.36
   
        -42.32873366 
        -42.27301212 
        -42.31015981 
   
  
  
       5.44    5.45
       5.51    5.52
   
        -62.66738861 
        -62.59475526 
        -62.64317749 
   
  
  
       4.60    4.61
       4.67    4.70
   
        -32.40040680 
        -32.38639062 
        -32.39573474 
   
  
  
       4.34    4.35
       4.42    4.43
   
        -29.77186095 
        -29.75435511 
        -29.76602567 
   
  
  
       4.61    4.63
       4.69    4.71
   
        -26.70696018 
        -26.72549676 
        -26.71313904 
   
  
  
       4.11    4.12
       4.18    4.19
   
        -27.19072310 
        -27.14332473 
        -27.17492364 
   
  
  
       3.75    3.75
       3.82    3.83
   
        -23.38025946 
        -23.46030702 
        -23.40694198 
   
  
  
       4.11    4.12
       4.19    4.20
   
        -22.57796347 
        -22.68839064 
        -22.61477253 
   
  
  
       4.17    4.18
       4.26    4.27
   
        -21.96004344 
        -21.93561076 
        -21.95189921 
   
  
  
       4.27    4.27
       4.34    4.35
   
        -20.84049534 
        -20.86719330 
        -20.84939466 
   
  
  
       3.95    3.96
       4.03    4.03
   
        -20.46322312 
        -20.30525593 
        -20.41056739 
   
  
  
       4.87    4.88
       4.95    4.96
   
        -20.27169687 
        -20.02784797 
        -20.19041390 
   
  
  
       4.05    4.06
       4.13    4.14
   
        -20.22245827 
        -19.99401526 
        -20.14631060 
   
  
  
       4.63    4.64
       4.70    4.72
   
        -20.06757842 
        -19.85911701 
        -19.99809129 
   
  
  
       4.44    4.44
       4.51    4.52
   
        -20.13539004 
        -20.06068570 
        -20.11048859 
   
  
  
       3.69    3.70
       3.77    3.77
   
        -20.14420089 
        -20.06997950 
        -20.11946043 
   
  
  
       3.96    3.97
       4.04    4.05
   
        -20.08126172 
        -20.07012134 
        -20.07754826 
   
  
  
       4.07    4.09
       4.15    4.24
   
        -20.30055946 
        -20.09523711 
        -20.23211868