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 
    
   
   
           0.27098511       0.16205651       0.75107267 
           0.63872706       0.46946196       0.31009208 
           0.57882241       0.25807758       0.14535973 
           0.70947342       0.65671731       0.21992477 
           0.63973004       0.18302907       0.70359897 
           0.57511178       0.44023242       0.63042523 
           0.06527245       0.66754062       0.91400882 
           0.12879149       0.77233252       0.58566902 
           0.13426060       0.79128520       0.14657284 
           0.86789274       0.92900925       0.00753918 
           0.09749452       0.43248360       0.93633098 
           0.27189173       0.88466210       0.93927285 
           0.14429958       0.70952754       0.22355641 
           0.37393945       0.02607249       0.67051476 
           0.83435420       0.68456505       0.58634297 
           0.51845975       0.63155020       0.68389387 
           0.50099333       0.61910649       0.72455300 
           0.32398993       0.41927414       0.34438346 
           0.31452470       0.41316939       0.32384445 
           0.33748905       0.64701185       0.03833651 
           0.40686458       0.95059247       0.73222151 
           0.64994704       0.96665473       0.77062575 
   
  
  
           1 
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           3 
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           5 
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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 
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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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        -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 
   
  
  
          0.27098511       0.16205651       0.75107267 
          0.63872706       0.46946196       0.31009208 
          0.57882241       0.25807758       0.14535973 
          0.70947342       0.65671731       0.21992477 
          0.63973004       0.18302907       0.70359897 
          0.57511178       0.44023242       0.63042523 
          0.06527245       0.66754062       0.91400882 
          0.12879149       0.77233252       0.58566902 
          0.13426060       0.79128520       0.14657284 
          0.86789274       0.92900925       0.00753918 
          0.09749452       0.43248360       0.93633098 
          0.27189173       0.88466210       0.93927285 
          0.14429958       0.70952754       0.22355641 
          0.37393945       0.02607249       0.67051476 
          0.83435420       0.68456505       0.58634297 
          0.51845975       0.63155020       0.68389387 
          0.50099333       0.61910649       0.72455300 
          0.32398993       0.41927414       0.34438346 
          0.31452470       0.41316939       0.32384445 
          0.33748905       0.64701185       0.03833651 
          0.40686458       0.95059247       0.73222151 
          0.64994704       0.96665473       0.77062575 
  
 
 
  
       2.95    3.10
       3.00    3.15
   
        333.57168661 
      -3571.23617118 
     -11757.71797391 
        757.94269366 
      14269.25296877 
     -14517.83836857 
         -0.00055925 
       -131.98162683 
      17435.26881048 
       2817.26145977 
       2817.26201902 
       2817.26164619 
   
  
  
       2.61    2.85
       2.61    2.85
   
        857.64248374 
        857.64296097 
        857.64264282 
   
  
  
       2.74    2.91
       2.74    2.91
   
        449.23286377 
        449.24515252 
        449.23696002 
   
  
  
       2.97    3.29
       2.97    3.29
   
        414.98194092 
        414.95240882 
        414.97209689 
   
  
  
       3.28    3.69
       3.30    3.77
   
        413.62722371 
        413.59616260 
        413.61687000 
   
  
  
       3.85    4.07
       3.92    4.15
   
        401.17109511 
        401.14782614 
        401.16333878 
   
  
  
       3.57    3.86
       3.64    3.96
   
        434.70133051 
        434.69241534 
        434.69835879 
   
  
  
       3.71    3.89
       3.77    3.98
   
        438.53314334 
        438.55304332 
        438.53977667 
   
  
  
       3.42    3.89
       3.48    4.00
   
        453.09059907 
        453.12500014 
        453.10206609 
   
  
  
       3.39    3.84
       3.46    3.96
   
        458.67709886 
        458.68401816 
        458.67940530 
   
  
  
       3.34    3.61
       3.41    3.69
   
        459.55400711 
        459.54055329 
        459.54952250 
   
  
  
       3.25    3.57
       3.32    3.69
   
        460.04205063 
        460.04049845 
        460.04153324 
   
  
  
       3.31    3.69
       3.37    3.77
   
        461.25814443 
        461.27806221 
        461.26478369 
   
  
  
       3.24    3.48
       3.31    3.56
   
        461.36981186 
        461.39622998 
        461.37861790