MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 09 08 
  12:57:56 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       2
       2
       1
      60
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        0.77000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           10.00000000       0.00000000       0.00000000 
            0.00000000      10.00000000       0.00000000 
            0.00000000       0.00000000      10.00000000 
    
       1000.00000000 
    
            0.10000000       0.00000000       0.00000000 
            0.00000000       0.10000000       0.00000000 
            0.00000000       0.00000000       0.10000000 
    
   
   
           0.51163484       0.49021688       0.52671025 
           0.51030862       0.67674987       0.52769473 
           0.51498976       0.34989756       0.52623065 
           0.40273648       0.50624316       0.52709531 
           0.56605500       0.50795419       0.62071284 
           0.56525802       0.50907478       0.43199863 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
  
 
 
  
          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 
          0.00000000       0.50000000       0.50000000 
          0.50000000       0.00000000       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
       12
       -1
       -1
         9.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         2
     F  
          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  
   
   
        60
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000021
           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
       50
       50
      100
      100
      100
    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      0.32000000
      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
  
  
        3
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        12.01100000      1.00000000
         0.00000000      0.00000000
         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
       100.00000000
         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
       60
        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  
  
 
 
         6 
         2 
  
   ion
   element
   atomtype
   
    C    1
    H    2
    H    2
    H    2
    H    2
    H    2
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
       5H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          10.00000000       0.00000000       0.00000000 
           0.00000000      10.00000000       0.00000000 
           0.00000000       0.00000000      10.00000000 
   
      1000.00000000 
   
           0.10000000       0.00000000       0.00000000 
           0.00000000       0.10000000       0.00000000 
           0.00000000       0.00000000       0.10000000 
   
  
  
          0.51163484       0.49021688       0.52671025 
          0.51030862       0.67674987       0.52769473 
          0.51498976       0.34989756       0.52623065 
          0.40273648       0.50624316       0.52709531 
          0.56605500       0.50795419       0.62071284 
          0.56525802       0.50907478       0.43199863 
  
 
 
  
       2.89    2.97
       3.65    3.73
   
          0.29445765 
        137.13201205 
       -265.50815581 
         25.81574011 
        117.36544724 
       -117.96785702 
         -0.00508411 
        -84.14235921 
        209.52038720 
         22.50458809 
         22.50967220 
         22.50628280 
   
  
  
       3.05    3.12
       3.06    3.12
   
        -15.10844418 
        -15.10919474 
        -15.10869437 
   
  
  
       3.47    3.54
       3.47    3.55
   
        -19.50164776 
        -19.50745172 
        -19.50358241 
   
  
  
       3.62    3.71
       3.62    3.71
   
        -19.58856831 
        -19.59436653 
        -19.59050105 
   
  
  
       3.12    3.28
       3.20    3.37
   
        -19.58963976 
        -19.59543797 
        -19.59157249 
   
  
  
       2.66    2.77
       3.43    3.54
   
         -6.57730907 
         -6.58310786 
         -6.57924200 
   
  
  
       2.88    2.97
       3.49    3.59
   
        -17.19767495 
        -17.20347421 
        -17.19960804 
   
  
  
       2.52    2.67
       3.11    3.26
   
        -20.92691573 
        -20.93271572 
        -20.92884906 
   
  
  
       2.71    2.85
       3.32    3.47
   
        -23.32350988 
        -23.32931060 
        -23.32544345 
   
  
  
       2.46    2.69
       3.20    3.43
   
        -23.56310725 
        -23.56890804 
        -23.56504084 
   
  
  
       2.43    2.57
       3.07    3.21
   
        -23.79405410 
        -23.79985479 
        -23.79598766 
   
  
  
       2.85    2.96
       3.43    3.54
   
        -23.86692179 
        -23.87272176 
        -23.86885511 
   
  
  
       2.55    2.70
       3.11    3.26
   
        -23.90109765 
        -23.90689783 
        -23.90303104 
   
  
  
       2.41    2.56
       2.96    3.12
   
        -23.93822774 
        -23.94402827 
        -23.94016125 
   
  
  
       2.29    2.43
       2.79    2.93
   
        -23.95889060 
        -23.96469112 
        -23.96082410 
   
  
  
       2.50    2.61
       3.02    3.13
   
        -23.96292422 
        -23.96872491 
        -23.96485778 
   
  
  
       2.34    2.90
       2.86    3.43
   
        -23.96614532 
        -23.97194614 
        -23.96807893