MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 12 01 
  23:31:46 
 
 
  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 
    
   
   
           0.12258273       0.48722380       0.29172628 
           0.04340703       0.37244942       0.98429360 
           0.99905837       0.07872417       0.48944075 
           0.12911650       0.55985162       0.48111532 
           0.52396132       0.25279092       0.81848556 
           0.80611682       0.39526488       0.99067306 
           0.03205576       0.18006106       0.27360668 
           0.10019245       0.61647627       0.99103009 
           0.04918661       0.34314897       0.78185115 
           0.13647129       0.05522438       0.48976239 
           0.36227943       0.79629685       0.69939070 
           0.39149306       0.97573580       0.64456993 
   
  
  
           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 
   
  
  
          0.12258273       0.48722380       0.29172628 
          0.04340703       0.37244942       0.98429360 
          0.99905837       0.07872417       0.48944075 
          0.12911650       0.55985162       0.48111532 
          0.52396132       0.25279092       0.81848556 
          0.80611682       0.39526488       0.99067306 
          0.03205576       0.18006106       0.27360668 
          0.10019245       0.61647627       0.99103009 
          0.04918661       0.34314897       0.78185115 
          0.13647129       0.05522438       0.48976239 
          0.36227943       0.79629685       0.69939070 
          0.39149306       0.97573580       0.64456993 
  
  
     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 
  
 
 
  
       4.04    4.10
       4.10    4.16
   
         23.83307581 
       -607.36862313 
      -3864.65013567 
        293.35297974 
       4104.28886790 
      -4141.72589677 
         -0.01116301 
       -322.34844840 
       5082.48689363 
        567.85755011 
        567.86871312 
        567.86127111 
   
  
  
       5.11    5.12
       5.11    5.12
   
         48.95245301 
         48.96340550 
         48.95610384 
   
  
  
       4.28    4.29
       4.28    4.29
   
        -44.89736424 
        -44.84098981 
        -44.87857276 
   
  
  
       4.35    4.35
       4.35    4.35
   
        -47.02279444 
        -46.96638250 
        -47.00399046 
   
  
  
       4.48    4.49
       4.50    4.51
   
        -47.08544028 
        -47.02902796 
        -47.06663618 
   
  
  
       4.23    4.23
       4.30    4.31
   
        -43.33681135 
        -43.29995342 
        -43.32452537 
   
  
  
       3.69    3.70
       3.76    3.77
   
        -42.44066144 
        -42.37036821 
        -42.41723036 
   
  
  
       4.07    4.07
       4.15    4.15
   
        -40.30879873 
        -40.26600050 
        -40.29453265 
   
  
  
       4.19    4.20
       4.26    4.28
   
        -39.45322151 
        -39.37839840 
        -39.42828047 
   
  
  
       4.03    4.04
       4.10    4.12
   
        -38.00399323 
        -37.97580294 
        -37.99459647 
   
  
  
       4.01    4.02
       4.08    4.09
   
        -37.65740374 
        -37.62012453 
        -37.64497734 
   
  
  
       4.52    4.53
       4.60    4.61
   
        -37.33356163 
        -37.25147703 
        -37.30620010 
   
  
  
       4.24    4.25
       4.32    4.32
   
        -37.29515451 
        -37.21280412 
        -37.26770438 
   
  
  
       4.50    4.50
       4.58    4.58
   
        -37.08427564 
        -37.01492315 
        -37.06115815 
   
  
  
       4.25    4.26
       4.32    4.33
   
        -37.21596838 
        -37.15640523 
        -37.19611400 
   
  
  
       4.23    4.24
       4.30    4.32
   
        -36.73775290 
        -36.70023783 
        -36.72524787 
   
  
  
       4.37    4.38
       4.44    4.45
   
        -36.66685037 
        -36.65977056 
        -36.66449043 
   
  
  
       4.25    4.26
       4.33    4.34
   
        -36.71729013 
        -36.53741467 
        -36.65733165 
   
  
  
       4.24    4.25
       4.32    4.32
   
        -36.55798319 
        -36.45461162 
        -36.52352600 
   
  
  
       4.60    4.61
       4.68    4.69
   
        -36.83427965 
        -36.64452059 
        -36.77102663 
   
  
  
       4.23    4.24
       4.31    4.31
   
        -36.69045655 
        -36.51455232 
        -36.63182180 
   
  
  
       3.74    3.88
       3.82    3.96
   
        -36.60593179 
        -36.57924178 
        -36.59703512