MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 11 30 
  16:40:30 
 
 
  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 
    
   
   
           0.38506423       0.42359869       0.53609969 
           0.43985217       0.53792036       0.40402193 
           0.57908164       0.52738526       0.33482113 
           0.34922054       0.59036933       0.29274474 
           0.26319263       0.47637553       0.58807762 
           0.36885038       0.26409355       0.47318277 
           0.61452341       0.67206163       0.25860938 
           0.66963599       0.49226240       0.45510371 
           0.58590082       0.40342617       0.21594281 
           0.46691514       0.41220756       0.66996193 
           0.45866895       0.79762383       0.54240574 
           0.47388651       0.88735067       0.53279508 
   
  
  
           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 
   
  
  
          0.38506423       0.42359869       0.53609969 
          0.43985217       0.53792036       0.40402193 
          0.57908164       0.52738526       0.33482113 
          0.34922054       0.59036933       0.29274474 
          0.26319263       0.47637553       0.58807762 
          0.36885038       0.26409355       0.47318277 
          0.61452341       0.67206163       0.25860938 
          0.66963599       0.49226240       0.45510371 
          0.58590082       0.40342617       0.21594281 
          0.46691514       0.41220756       0.66996193 
          0.45866895       0.79762383       0.54240574 
          0.47388651       0.88735067       0.53279508 
  
 
 
  
       4.24    4.29
       4.30    4.35
   
         23.83307581 
       1548.00485363 
      -5907.62352048 
        304.23832808 
       4104.28886790 
      -4141.72589677 
         -0.01622507 
       -395.24224818 
       5082.48689363 
        618.24412855 
        618.26035362 
        618.24953691 
   
  
  
       5.20    5.21
       5.20    5.21
   
         39.81636775 
         39.81564767 
         39.81612773 
   
  
  
       4.33    4.34
       4.33    4.34
   
        -61.51564005 
        -61.47607798 
        -61.50245269 
   
  
  
       4.33    4.33
       4.33    4.33
   
        -63.23307768 
        -63.17720326 
        -63.21445287 
   
  
  
       4.87    4.88
       4.89    4.90
   
        -63.27884174 
        -63.22280814 
        -63.26016387 
   
  
  
       4.36    4.37
       4.44    4.45
   
        -60.42913658 
        -60.37325144 
        -60.41050820 
   
  
  
       4.57    4.58
       4.65    4.66
   
        -60.11684417 
        -60.06106589 
        -60.09825141 
   
  
  
       4.33    4.33
       4.41    4.41
   
        -60.08055387 
        -60.02484924 
        -60.06198566 
   
  
  
       4.36    4.37
       4.44    4.45
   
        -60.08442733 
        -60.02872198 
        -60.06585888 
   
  
  
       4.58    4.59
       4.67    4.68
   
        -60.08542214 
        -60.02970236 
        -60.06684888 
   
  
  
       4.64    4.65
       4.73    4.73
   
        -60.08567924 
        -60.02996104 
        -60.06710651 
   
  
  
       4.56    4.56
       4.63    4.63
   
        -60.08596028 
        -60.03024257 
        -60.06738771 
   
  
  
       3.61    3.62
       3.69    3.70
   
        -60.08612919 
        -60.03041122 
        -60.06755653