MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 05 13 
  23:24:49 
 
 
  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 
    
   
   
           0.42237959       0.88275957       0.84259844 
           0.18057278       0.75227714       0.96815719 
           0.69624459       0.39512601       0.67581884 
           0.96052148       0.19556011       0.17748967 
           0.60923153       0.50072179       0.93305888 
           0.10393001       0.18436447       0.51407456 
           0.38324772       0.14810256       0.80835738 
           0.30919010       0.23133203       0.19152548 
           0.23583806       0.44468793       0.66566819 
           0.76996128       0.08996353       0.86603454 
           0.34460634       0.61567789       0.86918559 
           0.94748347       0.75850084       0.80360722 
           0.05189060       0.72394830       0.04510787 
           0.63072542       0.64019728       0.31232549 
           0.01196036       0.29762295       0.82078369 
           0.76830591       0.44574377       0.60413400 
           0.58942841       0.45214417       0.07292822 
           0.04600010       0.30067536       0.92836342 
           0.15221978       0.42557738       0.85414795 
           0.93492998       0.12044505       0.82338491 
           0.75549705       0.53938079       0.65481325 
           0.57142344       0.20007936       0.10767209 
   
  
  
           1 
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           4 
           5 
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          11 
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          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 
          0.33333333       0.33333333       0.00000000 
         -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  
   
   
       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
        -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
  
  
        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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         0.00000000
         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
      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 
   
  
  
          0.42237959       0.88275957       0.84259844 
          0.18057278       0.75227714       0.96815719 
          0.69624459       0.39512601       0.67581884 
          0.96052148       0.19556011       0.17748967 
          0.60923153       0.50072179       0.93305888 
          0.10393001       0.18436447       0.51407456 
          0.38324772       0.14810256       0.80835738 
          0.30919010       0.23133203       0.19152548 
          0.23583806       0.44468793       0.66566819 
          0.76996128       0.08996353       0.86603454 
          0.34460634       0.61567789       0.86918559 
          0.94748347       0.75850084       0.80360722 
          0.05189060       0.72394830       0.04510787 
          0.63072542       0.64019728       0.31232549 
          0.01196036       0.29762295       0.82078369 
          0.76830591       0.44574377       0.60413400 
          0.58942841       0.45214417       0.07292822 
          0.04600010       0.30067536       0.92836342 
          0.15221978       0.42557738       0.85414795 
          0.93492998       0.12044505       0.82338491 
          0.75549705       0.53938079       0.65481325 
          0.57142344       0.20007936       0.10767209 
  
 
 
  
       2.83    3.22
       2.89    3.28
   
        333.57168661 
      10572.36434422 
     -26638.02606097 
        749.02902464 
      14269.25296877 
     -14517.83836857 
         -0.00253533 
        204.56734995 
      17435.26881048 
       2408.18721980 
       2408.18975513 
       2408.18806491 
   
  
  
       2.66    2.85
       2.66    2.85
   
        445.97245443 
        445.98997212 
        445.97829366 
   
  
  
       2.82    3.12
       2.83    3.12
   
          6.68367747 
          6.68281934 
          6.68339142 
   
  
  
       2.72    3.11
       2.72    3.12
   
        -34.04075671 
        -34.04371558 
        -34.04174300 
   
  
  
       2.89    3.18
       2.91    3.21
   
        -35.75088231 
        -35.75305774 
        -35.75160746 
   
  
  
       3.35    3.57
       3.41    3.66
   
        -35.33995540 
        -35.28753713 
        -35.32248264 
   
  
  
       3.39    3.65
       3.46    3.73
   
        -14.10125639 
        -14.11324558 
        -14.10525279 
   
  
  
       3.22    3.42
       3.28    3.50
   
         -4.01887673 
         -4.03140194 
         -4.02305180 
   
  
  
       3.30    3.50
       3.37    3.58
   
         -0.89930609 
         -0.87326706 
         -0.89062641 
   
  
  
       3.18    3.40
       3.24    3.59
   
         -1.14541372 
         -1.15956327 
         -1.15013023 
   
  
  
       3.38    3.78
       3.45    3.91
   
         -0.50403205 
         -0.51564010 
         -0.50790140 
   
  
  
       3.42    3.73
       3.49    3.81
   
          0.71923355 
          0.71899544 
          0.71915418 
   
  
  
       2.96    3.16
       3.02    3.23
   
          1.65294313 
          1.68338354 
          1.66308993 
   
  
  
       3.61    3.75
       3.68    3.82
   
          1.68015357 
          1.74112987 
          1.70047901 
   
  
  
       3.14    3.34
       3.20    3.41
   
          1.83661449 
          1.78374092 
          1.81898997