MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 05 13 
  23:28:50 
 
 
  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 
    
   
   
           0.11424711       0.18362603       0.04487963 
           0.64652155       0.44608712       0.10530282 
           0.20099899       0.15919434       0.92570041 
           0.37626214       0.88085626       0.30077343 
           0.15415072       0.84501982       0.93522860 
           0.77251071       0.09257076       0.04726964 
           0.26456444       0.98278343       0.30745670 
           0.79908350       0.41619738       0.73130001 
           0.95597148       0.11598311       0.00224594 
           0.77813404       0.82038766       0.58288412 
           0.51003310       0.22749482       0.99149794 
           0.02241831       0.58165390       0.57786155 
           0.04881252       0.17414945       0.86937898 
           0.03137590       0.35237267       0.56422580 
           0.47776179       0.13808206       0.01877177 
           0.15926410       0.92511603       0.46216953 
           0.60179630       0.50793369       0.90035928 
           0.62809443       0.48139676       0.70989055 
           0.84583598       0.16744836       0.55493158 
           0.20510563       0.82115045       0.65647975 
           0.67805937       0.89256832       0.29437402 
           0.42068570       0.98223032       0.21296285 
   
  
  
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          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 
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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  
   
   
       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
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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 
   
  
  
          0.11424711       0.18362603       0.04487963 
          0.64652155       0.44608712       0.10530282 
          0.20099899       0.15919434       0.92570041 
          0.37626214       0.88085626       0.30077343 
          0.15415072       0.84501982       0.93522860 
          0.77251071       0.09257076       0.04726964 
          0.26456444       0.98278343       0.30745670 
          0.79908350       0.41619738       0.73130001 
          0.95597148       0.11598311       0.00224594 
          0.77813404       0.82038766       0.58288412 
          0.51003310       0.22749482       0.99149794 
          0.02241831       0.58165390       0.57786155 
          0.04881252       0.17414945       0.86937898 
          0.03137590       0.35237267       0.56422580 
          0.47776179       0.13808206       0.01877177 
          0.15926410       0.92511603       0.46216953 
          0.60179630       0.50793369       0.90035928 
          0.62809443       0.48139676       0.70989055 
          0.84583598       0.16744836       0.55493158 
          0.20510563       0.82115045       0.65647975 
          0.67805937       0.89256832       0.29437402 
          0.42068570       0.98223032       0.21296285 
  
 
 
  
       2.98    3.27
       3.04    3.33
   
        333.57168661 
       5665.92015356 
     -20788.07106215 
        771.62054125 
      14269.25296877 
     -14517.83836857 
         -0.01035567 
       -310.77350551 
      17435.26881048 
       2858.94086878 
       2858.95122445 
       2858.94432067 
   
  
  
       2.61    2.91
       2.61    2.91
   
        798.42201131 
        798.44589419 
        798.42997227 
   
  
  
       2.88    3.27
       2.88    3.27
   
        337.66484926 
        337.68183166 
        337.67051006 
   
  
  
       2.79    2.95
       2.79    2.95
   
        296.20653364 
        296.24592236 
        296.21966322 
   
  
  
       3.29    3.50
       3.31    3.57
   
        294.51350699 
        294.55122156 
        294.52607851 
   
  
  
       3.75    3.93
       3.82    4.01
   
        314.20440287 
        314.22394569 
        314.21091715 
   
  
  
       3.66    3.81
       3.72    3.90
   
       -472.96165916 
       -472.94947357 
       -472.95759729 
   
  
  
       3.71    3.91
       3.78    3.99
   
        275.64349136 
        275.63650861 
        275.64116378 
   
  
  
       2.97    3.24
       3.05    3.35
   
        313.16225175 
        313.17530482 
        313.16660277 
   
  
  
       2.88    3.14
       2.95    3.22
   
        336.57943663 
        336.59882845 
        336.58590057 
   
  
  
       2.96    3.16
       3.03    3.24
   
        347.68989575 
        347.67157408 
        347.68378853 
   
  
  
       2.99    3.29
       3.05    3.40
   
        358.28000900 
        358.36209938 
        358.30737246 
   
  
  
       2.91    3.15
       2.97    3.22
   
        361.98029582 
        361.95974611 
        361.97344591 
   
  
  
       2.69    2.90
       2.75    3.00
   
        371.27023768 
        371.29113233 
        371.27720257