MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 05 13 
  23:42:00 
 
 
  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 
    
   
   
           0.53165000       0.03867828       0.21706362 
           0.33527121       0.65913736       0.44163523 
           0.73803889       0.62500181       0.23054041 
           0.29414057       0.19709166       0.54980622 
           0.16331676       0.72133989       0.51248967 
           0.39962896       0.57159472       0.63336078 
           0.85333942       0.70316361       0.55455192 
           0.40323319       0.63058663       0.89092605 
           0.96155719       0.24116100       0.07649024 
           0.76321527       0.33557733       0.96078753 
           0.69531357       0.63015010       0.74010723 
           0.75575458       0.35129036       0.93469488 
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           0.70154803       0.46485989       0.74571098 
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           0.73098316       0.44410865       0.21048145 
           0.20755486       0.09031856       0.35957678 
           0.21916831       0.42213997       0.38809764 
           0.95173273       0.48446683       0.13483413 
           0.47694245       0.79641430       0.23234961 
           0.69359921       0.74972419       0.16396467 
   
  
  
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          22 
  
 
 
  
          3        3        1 
         0.00000000       0.00000000       0.00000000 
         0.33333333       0.00000000       0.00000000 
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         0.00000000       0.00000000       0.00000000 
  
  
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          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  
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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
          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
       90
       48
       48
      180
    F  
  
  
        0
       -1
        0
        2
         0.00000000
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        0
         0.50000000
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         0.00010000
         0.00010000
        1
        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
         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
        11.24499450
         1.00000000
  
  
    F  
    F  
    F  
    F  
        0
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        -0.10000000
         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
      240
        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      18.37276000 
   
       412.31646513 
   
           0.21109204       0.00000000       0.00000000 
           0.00000000       0.21109204       0.00000000 
           0.00000000       0.00000000       0.05442840 
   
  
  
          0.53165000       0.03867828       0.21706362 
          0.33527121       0.65913736       0.44163523 
          0.73803889       0.62500181       0.23054041 
          0.29414057       0.19709166       0.54980622 
          0.16331676       0.72133989       0.51248967 
          0.39962896       0.57159472       0.63336078 
          0.85333942       0.70316361       0.55455192 
          0.40323319       0.63058663       0.89092605 
          0.96155719       0.24116100       0.07649024 
          0.76321527       0.33557733       0.96078753 
          0.69531357       0.63015010       0.74010723 
          0.75575458       0.35129036       0.93469488 
          0.08753884       0.76591995       0.73818403 
          0.10440109       0.74571067       0.87661568 
          0.70154803       0.46485989       0.74571098 
          0.80804742       0.65793608       0.65473542 
          0.73098316       0.44410865       0.21048145 
          0.20755486       0.09031856       0.35957678 
          0.21916831       0.42213997       0.38809764 
          0.95173273       0.48446683       0.13483413 
          0.47694245       0.79641430       0.23234961 
          0.69359921       0.74972419       0.16396467 
  
 
 
  
       2.92    3.19
       2.97    3.25
   
        333.57168661 
      -3539.58767002 
     -11984.79055329 
        754.79176397 
      14269.25296877 
     -14517.83836857 
          0.01355455 
       -145.17347530 
      17435.26881048 
       2605.50871719 
       2605.49516265 
       2605.50419901 
   
  
  
       2.43    2.61
       2.43    2.61
   
        682.10881999 
        682.12890938 
        682.11551645 
   
  
  
       2.66    3.08
       2.66    3.08
   
        265.46490179 
        265.45694037 
        265.46224798