MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 05 14 
  00:11:53 
 
 
  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 
    
   
   
           0.64262032       0.13468946       0.50407118 
           0.48082171       0.79253416       0.47727738 
           0.84172349       0.08035576       0.22301127 
           0.91024331       0.82966439       0.33730601 
           0.28977136       0.72768563       0.21122552 
           0.05615871       0.74796085       0.65032817 
           0.13133629       0.64026495       0.03023457 
           0.45863620       0.44352709       0.95961995 
           0.47882812       0.53984368       0.00130994 
           0.71295267       0.40558681       0.54471164 
           0.68590885       0.50288231       0.91154410 
           0.60752064       0.79073147       0.78897719 
           0.70558410       0.37306907       0.42490719 
           0.75979074       0.80545990       0.16344166 
           0.56741181       0.03376019       0.68951870 
           0.86833521       0.87185363       0.50198314 
           0.73860391       0.36515239       0.04661321 
           0.24285495       0.42985847       0.43277519 
           0.54382925       0.17350011       0.48831682 
           0.42397685       0.76094154       0.60847310 
           0.66124647       0.11873639       0.78828526 
           0.65105543       0.74303432       0.04390774 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
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          13 
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          19 
          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
         0.10000000
        -1.00000000
         0.00200000
        -0.10000000
         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 
   
  
  
          0.64262032       0.13468946       0.50407118 
          0.48082171       0.79253416       0.47727738 
          0.84172349       0.08035576       0.22301127 
          0.91024331       0.82966439       0.33730601 
          0.28977136       0.72768563       0.21122552 
          0.05615871       0.74796085       0.65032817 
          0.13133629       0.64026495       0.03023457 
          0.45863620       0.44352709       0.95961995 
          0.47882812       0.53984368       0.00130994 
          0.71295267       0.40558681       0.54471164 
          0.68590885       0.50288231       0.91154410 
          0.60752064       0.79073147       0.78897719 
          0.70558410       0.37306907       0.42490719 
          0.75979074       0.80545990       0.16344166 
          0.56741181       0.03376019       0.68951870 
          0.86833521       0.87185363       0.50198314 
          0.73860391       0.36515239       0.04661321 
          0.24285495       0.42985847       0.43277519 
          0.54382925       0.17350011       0.48831682 
          0.42397685       0.76094154       0.60847310 
          0.66124647       0.11873639       0.78828526 
          0.65105543       0.74303432       0.04390774 
  
 
 
  
       2.93    3.18
       2.98    3.22
   
        333.57168661 
       -443.18594360 
     -15077.33427402 
        747.21595360 
      14269.25296877 
     -14517.83836857 
         -0.01034920 
         57.43368407 
      17435.26881048 
       2804.37416814 
       2804.38451734 
       2804.37761787 
   
  
  
       2.76    3.10
       2.77    3.10
   
        827.80624455 
        827.80220369 
        827.80489759 
   
  
  
       2.93    3.09
       2.93    3.10
   
        387.96198845 
        387.95529321 
        387.95975670 
   
  
  
       2.76    3.03
       2.76    3.03
   
        349.36936222 
        349.38131009 
        349.37334484 
   
  
  
       3.13    3.40
       3.15    3.46
   
        347.42954971 
        347.43929097 
        347.43279680 
   
  
  
       3.72    3.91
       3.80    4.00
   
        377.23822624 
        377.24772107 
        377.24139118 
   
  
  
       3.95    4.26
       4.02    4.33
   
        -36.46793724 
        -36.48468160 
        -36.47351869 
   
  
  
       3.83    4.06
       3.90    4.14
   
        347.52485905 
        347.53107376 
        347.52693062 
   
  
  
       3.13    3.44
       3.20    3.54
   
        368.13420385 
        368.13158831 
        368.13333200 
   
  
  
       3.27    3.68
       3.33    3.79
   
        381.90160218 
        381.94564601 
        381.91628346 
   
  
  
       3.31    3.61
       3.38    3.70
   
        395.22786605 
        395.25043731 
        395.23538980 
   
  
  
       3.20    3.43
       3.27    3.51
   
        399.35945794 
        399.36286581 
        399.36059390 
   
  
  
       3.51    3.73
       3.58    3.81
   
        401.67395952 
        401.64649966 
        401.66480623 
   
  
  
       3.24    3.45
       3.31    3.53
   
        402.42181195 
        402.38523396 
        402.40961928 
   
  
  
       3.45    3.66
       3.52    3.76
   
        403.03940896 
        403.06039829 
        403.04640540