MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 05 13 
  23:04:53 
 
 
  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 
    
   
   
           0.77339444       0.78016497       0.07816830 
           0.78982714       0.22816431       0.99718743 
           0.50829131       0.05619282       0.86482920 
           0.55606698       0.35385799       0.86524172 
           0.86498104       0.62400941       0.87245313 
           0.47457387       0.82337063       0.35790402 
           0.62262583       0.57759608       0.71454976 
           0.68643249       0.21603979       0.71385871 
           0.49463704       0.21716313       0.30458624 
           0.12080858       0.15399557       0.97877958 
           0.87933986       0.65538162       0.20104048 
           0.94108819       0.49894184       0.61573402 
           0.41140903       0.63080746       0.74554694 
           0.09267239       0.98377750       0.15388635 
           0.95113331       0.04185861       0.10452315 
           0.09366795       0.74426229       0.49836083 
           0.14832848       0.93043161       0.07723813 
           0.66074560       0.70884495       0.71859284 
           0.14792994       0.80168894       0.46648306 
           0.28650897       0.78224785       0.37076783 
           0.45666642       0.14126156       0.65415870 
           0.75304416       0.39076877       0.87833937 
   
  
  
           1 
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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 
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         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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        -0.10000000
         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 
   
  
  
          0.77339444       0.78016497       0.07816830 
          0.78982714       0.22816431       0.99718743 
          0.50829131       0.05619282       0.86482920 
          0.55606698       0.35385799       0.86524172 
          0.86498104       0.62400941       0.87245313 
          0.47457387       0.82337063       0.35790402 
          0.62262583       0.57759608       0.71454976 
          0.68643249       0.21603979       0.71385871 
          0.49463704       0.21716313       0.30458624 
          0.12080858       0.15399557       0.97877958 
          0.87933986       0.65538162       0.20104048 
          0.94108819       0.49894184       0.61573402 
          0.41140903       0.63080746       0.74554694 
          0.09267239       0.98377750       0.15388635 
          0.95113331       0.04185861       0.10452315 
          0.09366795       0.74426229       0.49836083 
          0.14832848       0.93043161       0.07723813 
          0.66074560       0.70884495       0.71859284 
          0.14792994       0.80168894       0.46648306 
          0.28650897       0.78224785       0.37076783 
          0.45666642       0.14126156       0.65415870 
          0.75304416       0.39076877       0.87833937 
  
 
 
  
       2.82    3.04
       2.87    3.09
   
        333.57168661 
       -167.57005638 
     -15363.53417686 
        760.86326314 
      14269.25296877 
     -14517.83836857 
          0.01527293 
        -34.44903918 
      17435.26881048 
       2715.58036094 
       2715.56508801 
       2715.57526996 
   
  
  
       2.61    2.89
       2.61    2.89
   
        650.64500546 
        650.62079866 
        650.63693653 
   
  
  
       2.72    3.03
       2.72    3.03
   
        197.56643827 
        197.58835489 
        197.57374381 
   
  
  
       2.82    2.99
       2.82    2.99
   
        158.60017578 
        158.63485656 
        158.61173604 
   
  
  
       3.08    3.32
       3.11    3.35
   
        156.55367552 
        156.56898617 
        156.55877907 
   
  
  
       3.29    3.55
       3.35    3.63
   
        179.17318564 
        179.21084166 
        179.18573765 
   
  
  
       3.22    3.44
       3.29    3.53
   
         15.33906315 
         15.34998823 
         15.34270484 
   
  
  
       3.32    3.51
       3.39    3.62
   
        103.06873704 
        103.09430018 
        103.07725808 
   
  
  
       3.09    3.33
       3.15    3.40
   
        160.63765006 
        160.64107647 
        160.63879220 
   
  
  
       2.84    3.04
       2.91    3.16
   
        179.00127703 
        179.02535052 
        179.00930153 
   
  
  
       3.29    3.53
       3.35    3.61
   
        196.59502113 
        196.63981693 
        196.60995306 
   
  
  
       3.14    3.39
       3.21    3.48
   
        205.36952112 
        205.36652372 
        205.36852199 
   
  
  
       3.08    3.40
       3.15    3.49
   
        206.41881426 
        206.41418651 
        206.41727168 
   
  
  
       3.25    3.39
       3.31    3.47
   
        206.76798548 
        206.79107245 
        206.77568114