MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 09 08 
  12:57:55 
 
 
  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 
    
   
   
           0.51059797       0.55608728       0.52684910 
           0.51019517       0.66075849       0.52751200 
           0.51785868       0.27505967       0.52636628 
           0.40398174       0.51561565       0.52709271 
           0.56458213       0.51570890       0.61887226 
           0.56376702       0.51690643       0.43375006 
   
  
  
           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 
   
  
  
          0.51059797       0.55608728       0.52684910 
          0.51019517       0.66075849       0.52751200 
          0.51785868       0.27505967       0.52636628 
          0.40398174       0.51561565       0.52709271 
          0.56458213       0.51570890       0.61887226 
          0.56376702       0.51690643       0.43375006 
  
 
 
  
       2.35    2.48
       2.89    3.02
   
          0.29445765 
        132.46426913 
       -257.97248424 
         25.76845874 
        117.36544724 
       -117.96785702 
         -0.00517537 
        -86.00115840 
        209.52038720 
         23.46634492 
         23.47152029 
         23.46807004 
   
  
  
       3.00    3.07
       3.00    3.07
   
        -15.91961128 
        -15.92034830 
        -15.91985696 
   
  
  
       3.46    3.52
       3.46    3.52
   
        -20.62168274 
        -20.62752705 
        -20.62363085 
   
  
  
       3.34    3.42
       3.34    3.42
   
        -20.74746454 
        -20.75326251 
        -20.74939720 
   
  
  
       3.31    3.41
       3.39    3.49
   
        -20.74867827 
        -20.75447624 
        -20.75061092 
   
  
  
       2.21    2.41
       2.82    3.02
   
         -7.03901132 
         -7.04480936 
         -7.04094400 
   
  
  
       2.70    2.82
       3.19    3.31
   
        -18.88414179 
        -18.88993988 
        -18.88607449 
   
  
  
       2.82    2.95
       3.39    3.51
   
        -21.76162090 
        -21.76741903 
        -21.76355361 
   
  
  
       2.51    2.73
       3.10    3.33
   
        -24.60162532 
        -24.60742351 
        -24.60355805 
   
  
  
       2.07    2.27
       2.66    2.85
   
        -24.83860731 
        -24.84440551 
        -24.84054004 
   
  
  
       2.13    2.37
       2.69    2.94
   
        -24.89425356 
        -24.90005175 
        -24.89618629 
   
  
  
       2.30    2.43
       2.91    3.05
   
        -24.94887109 
        -24.95466921 
        -24.95080380 
   
  
  
       2.99    3.14
       3.55    3.71
   
        -24.96207244 
        -24.96787057 
        -24.96400515 
   
  
  
       2.49    2.64
       3.01    3.18
   
        -24.97151461 
        -24.97731276 
        -24.97344733 
   
  
  
       2.73    2.90
       3.33    3.51
   
        -24.97542089 
        -24.98121905 
        -24.97735361 
   
  
  
       2.52    2.65
       3.02    3.15
   
        -24.98263432 
        -24.98843249 
        -24.98456705 
   
  
  
       2.60    2.67
       3.12    3.20
   
        -24.98601521 
        -24.99181339 
        -24.98794794