MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 05 24 
  16:34:23 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     250
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.41000000      0.73000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
            4.73727000       0.00000000       0.00000000 
            0.00000000       4.73727000       0.00000000 
            0.00000000       0.00000000      21.22990286 
    
        476.43568534 
    
            0.21109204       0.00000000       0.00000000 
            0.00000000       0.21109204       0.00000000 
            0.00000000       0.00000000       0.04710337 
    
   
   
           0.43462307       0.54410592       0.33152622 
           0.45906853       0.53537623       0.47948193 
           0.96128651       0.02806432       0.41048051 
           0.04134705       0.04668427       0.00175710 
           0.54093201       0.54847202       0.93149022 
           0.54014398       0.54177071       0.07938505 
           0.65042439       0.73989646       0.40534766 
           0.15219940       0.84596321       0.32697692 
           0.16571519       0.82546035       0.49193136 
           0.74745624       0.24079578       0.49043508 
           0.74664489       0.25028530       0.32858268 
           0.24734834       0.34125984       0.40680286 
           0.73787202       0.34226375       0.00460756 
           0.24924323       0.25689802       0.91935114 
           0.23328889       0.25036179       0.08428673 
           0.34075797       0.74744774       0.00491137 
           0.83397711       0.83917521       0.08313313 
           0.83403555       0.83786728       0.92015505 
           0.54603496       0.39934022       0.17275279 
           0.54372680       0.43973472       0.23548758 
           0.73185902       0.24906860       0.26884897 
           0.22584862       0.16952577       0.15490331 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
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          13 
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          19 
          20 
          21 
          22 
  
 
 
  
          3        3        1 
         0.00000000       0.00000000       0.00000000 
         0.33333333       0.00000000       0.00000000 
         0.00000000       0.33333333       0.00000000 
         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.33333333       0.00000000       0.00000000 
          0.00000000       0.33333333       0.00000000 
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         -0.33333333       0.33333333       0.00000000 
  
  
          0.11111111 
          0.22222222 
          0.22222222 
          0.22222222 
          0.22222222 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       605.39200000
         0.00001000
       38
       10
      102
       -1
       -1
       170.00000000
        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      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  
   
   
       250
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000002
           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
   
  
  
       24
       24
      108
       48
       48
      216
    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
         1.41000000      0.73000000      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
  
  
        2
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
       118.71000000     16.00000000      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
        12.99370051
         1.00000000
  
  
    F  
    F  
    F  
    F  
        0
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        -1.00000000
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        -0.10000000
         0.00000000
         0.00000000      0.00000000      0.00000000
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    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
      250
        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  
  
 
 
        22 
         3 
  
   ion
   element
   atomtype
   
    Sn   1
    Sn   1
    Sn   1
    Sn   1
    Sn   1
    Sn   1
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    H    3
    H    3
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       6Sn    118.71000000     14.00000000  PAW_PBE Sn_d 06Sep2000                
      14O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       2H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
           4.73727000       0.00000000       0.00000000 
           0.00000000       4.73727000       0.00000000 
           0.00000000       0.00000000      21.22990286 
   
       476.43568534 
   
           0.21109204       0.00000000       0.00000000 
           0.00000000       0.21109204       0.00000000 
           0.00000000       0.00000000       0.04710337 
   
  
  
          0.43462307       0.54410592       0.33152622 
          0.45906853       0.53537623       0.47948193 
          0.96128651       0.02806432       0.41048051 
          0.04134705       0.04668427       0.00175710 
          0.54093201       0.54847202       0.93149022 
          0.54014398       0.54177071       0.07938505 
          0.65042439       0.73989646       0.40534766 
          0.15219940       0.84596321       0.32697692 
          0.16571519       0.82546035       0.49193136 
          0.74745624       0.24079578       0.49043508 
          0.74664489       0.25028530       0.32858268 
          0.24734834       0.34125984       0.40680286 
          0.73787202       0.34226375       0.00460756 
          0.24924323       0.25689802       0.91935114 
          0.23328889       0.25036179       0.08428673 
          0.34075797       0.74744774       0.00491137 
          0.83397711       0.83917521       0.08313313 
          0.83403555       0.83786728       0.92015505 
          0.54603496       0.39934022       0.17275279 
          0.54372680       0.43973472       0.23548758 
          0.73185902       0.24906860       0.26884897 
          0.22584862       0.16952577       0.15490331 
  
 
 
  
       4.76    4.76
       4.88    4.88
   
        288.67925498 
       8946.37546026 
     -25092.54056472 
        733.83604329 
      14269.25296877 
     -14517.83836857 
          0.00735694 
        392.72640623 
      17435.26881048 
       2455.76736766 
       2455.76001072 
       2455.76491534 
   
  
  
       5.36    5.36
       5.36    5.37
   
        372.27906597 
        372.25474682 
        372.27095959 
   
  
  
       5.39    5.39
       5.39    5.39
   
        -97.12052667 
        -97.12698659 
        -97.12267998 
   
  
  
       5.59    5.60
       5.59    5.60
   
       -139.62250362 
       -139.63601558 
       -139.62700761 
   
  
  
       5.80    5.80
       5.84    5.84
   
       -141.20105925 
       -141.21430299 
       -141.20547383 
   
  
  
       6.95    6.95
       7.10    7.11
   
       -118.51300651 
       -118.51211405 
       -118.51270902 
   
  
  
       5.34    5.34
       5.49    5.50
   
       -118.53096350 
       -118.52718074 
       -118.52970258 
   
  
  
       6.20    6.20
       6.35    6.35
   
       -118.26795993 
       -118.28236994 
       -118.27276327 
   
  
  
       6.65    6.66
       6.79    6.80
   
       -118.24628084 
       -118.23256267 
       -118.24170812 
   
  
  
       6.49    6.50
       6.64    6.65
   
       -118.22748462 
       -118.24586134 
       -118.23361019 
   
  
  
       6.21    6.22
       6.36    6.37
   
       -118.22584755 
       -118.23275480 
       -118.22814996