MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 05 13 
  23:24:07 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     240
       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      18.37276000 
    
        412.31646513 
    
            0.21109204       0.00000000       0.00000000 
            0.00000000       0.21109204       0.00000000 
            0.00000000       0.00000000       0.05442840 
    
   
   
           0.29121273       0.61758124       0.38878422 
           0.77129021       0.08170989       0.63895124 
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           0.16353972       0.09885376       0.67080797 
           0.55914046       0.67685433       0.30971313 
           0.00770037       0.36702706       0.27215658 
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           0.06361659       0.29924432       0.37683188 
           0.21013109       0.91870061       0.75697770 
           0.15271105       0.11599485       0.01017251 
   
  
  
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          22 
  
 
 
  
          3        3        1 
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          0.11111111 
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          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
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          0.50000000
     T  
     T  
   
   
     T  
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      -100
         2
     F  
   
   
         0
         2
         1
   
   
         1
     F  
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      1.00000000      1.00000000
         -1.00000000
     F  
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     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
       240
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000002
           0.30000000
          4
           0.40000000
    
   
   
          0.40000000
          1.00000000
          0.10000000
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          4
      F  
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          1
          1
          5
    
   
   
     F  
     F  
         0
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       -100.00000000   -100.00000000   -100.00000000
          0.00000000
   
  
  
       24
       24
       90
       48
       48
      180
    F  
  
  
        0
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        2
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         0.00010000
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        1
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
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      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
  
  
        6
        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
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        1
        1
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        0
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         0.00000000
        0
  
  
    F  
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         0.12340000
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        0
        11.24499450
         1.00000000
  
  
    F  
    F  
    F  
    F  
        0
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    F  
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    T  
    F  
    F  
    F  
    T  
        0
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    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
      240
        1
        3
        4
        0
       -30.00000000
       -30.00000000
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        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      18.37276000 
   
       412.31646513 
   
           0.21109204       0.00000000       0.00000000 
           0.00000000       0.21109204       0.00000000 
           0.00000000       0.00000000       0.05442840 
   
  
  
          0.29121273       0.61758124       0.38878422 
          0.77129021       0.08170989       0.63895124 
          0.40330642       0.47958235       0.61206592 
          0.52385412       0.85063963       0.55257960 
          0.17515575       0.62587436       0.40414774 
          0.81232787       0.06049469       0.57567829 
          0.16353972       0.09885376       0.67080797 
          0.55914046       0.67685433       0.30971313 
          0.00770037       0.36702706       0.27215658 
          0.66379152       0.57393376       0.74335534 
          0.28499663       0.18991519       0.16949852 
          0.02584421       0.66162792       0.72234849 
          0.45800125       0.78643331       0.03243796 
          0.37794179       0.49449373       0.55884038 
          0.43900514       0.70194912       0.43045579 
          0.44717545       0.68642664       0.64711232 
          0.19173182       0.90210365       0.96170383 
          0.00290311       0.49312479       0.86392697 
          0.89063288       0.14806270       0.59678493 
          0.06361659       0.29924432       0.37683188 
          0.21013109       0.91870061       0.75697770 
          0.15271105       0.11599485       0.01017251 
  
 
 
  
       3.36    3.66
       3.43    3.73
   
        333.57168661 
      21643.37515256 
     -34725.70583820 
        785.66271856 
      14269.25296877 
     -14517.83836857 
          0.00097498 
       -688.45969771 
      17435.26881048 
       4535.12840748 
       4535.12743250 
       4535.12808249 
   
  
  
       2.55    2.74
       2.55    2.74
   
       2052.53506654 
       2052.52991268 
       2052.53334859 
   
  
  
       1.97    2.19
       1.97    2.19
   
       1406.97503319 
       1406.96757975 
       1406.97254871 
   
  
  
       2.35    2.63
       2.35    2.63
   
       1257.38957994 
       1257.41524811 
       1257.39813600