MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 05 14 
  00:11:54 
 
 
  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 
    
   
   
           0.96029527       0.19205950       0.37199950 
           0.64479828       0.14982037       0.26326152 
           0.03151954       0.63812572       0.98186871 
           0.57122653       0.43369972       0.17446892 
           0.44928973       0.09833860       0.95810882 
           0.73018421       0.89780953       0.98482564 
           0.20582843       0.16902731       0.03758885 
           0.94384998       0.80177264       0.24972490 
           0.54698014       0.02471128       0.17153131 
           0.02420739       0.94273143       0.84238367 
           0.71603208       0.02816722       0.24681517 
           0.89157493       0.75349631       0.13826732 
           0.25552642       0.48546257       0.01901652 
           0.80411998       0.19552029       0.14181498 
           0.55994652       0.23512973       0.78518668 
           0.21522192       0.16113031       0.31949662 
           0.23719312       0.37391899       0.06953085 
           0.99683674       0.95611915       0.73949384 
           0.16223234       0.72864446       0.03473932 
           0.65064878       0.37581562       0.67369588 
           0.01109971       0.21058241       0.79253241 
           0.72967964       0.80061256       0.14396539 
   
  
  
           1 
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           3 
           4 
           5 
           6 
           7 
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          11 
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          14 
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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 
   
  
  
          0.96029527       0.19205950       0.37199950 
          0.64479828       0.14982037       0.26326152 
          0.03151954       0.63812572       0.98186871 
          0.57122653       0.43369972       0.17446892 
          0.44928973       0.09833860       0.95810882 
          0.73018421       0.89780953       0.98482564 
          0.20582843       0.16902731       0.03758885 
          0.94384998       0.80177264       0.24972490 
          0.54698014       0.02471128       0.17153131 
          0.02420739       0.94273143       0.84238367 
          0.71603208       0.02816722       0.24681517 
          0.89157493       0.75349631       0.13826732 
          0.25552642       0.48546257       0.01901652 
          0.80411998       0.19552029       0.14181498 
          0.55994652       0.23512973       0.78518668 
          0.21522192       0.16113031       0.31949662 
          0.23719312       0.37391899       0.06953085 
          0.99683674       0.95611915       0.73949384 
          0.16223234       0.72864446       0.03473932 
          0.65064878       0.37581562       0.67369588 
          0.01109971       0.21058241       0.79253241 
          0.72967964       0.80061256       0.14396539 
  
 
 
  
       2.90    3.16
       2.96    3.22
   
        333.57168661 
      17170.94670785 
     -32762.08858796 
        759.77786147 
      14269.25296877 
     -14517.83836857 
          0.00833184 
         40.89161798 
      17435.26881048 
       2729.79102848 
       2729.78269664 
       2729.78825120 
   
  
  
       2.87    3.14
       2.87    3.14
   
        671.16532536 
        671.16874858 
        671.16646643 
   
  
  
       2.91    3.34
       2.91    3.34
   
        216.95863035 
        216.97800624 
        216.96508898 
   
  
  
       2.98    3.26
       2.98    3.26
   
        177.30932167 
        177.35003900 
        177.32289411 
   
  
  
       3.20    3.51
       3.22    3.59
   
        175.73431341 
        175.78105866 
        175.74989516 
   
  
  
       3.56    3.77
       3.63    3.85
   
        166.61653844 
        166.65530279 
        166.62945989 
   
  
  
       4.25    4.47
       4.31    4.58
   
      -1970.16420553 
      -1970.15007976 
      -1970.15949694 
   
  
  
       4.14    4.40
       4.20    4.47
   
        327.99232200 
        328.03593811 
        328.00686070 
   
  
  
       2.86    3.05
       2.92    3.13
   
        173.73816272 
        173.74735703 
        173.74122749 
   
  
  
       3.00    3.27
       3.06    3.35
   
        190.08232424 
        190.06507057 
        190.07657302 
   
  
  
       3.05    3.28
       3.12    3.38
   
        199.69702125 
        199.70106520 
        199.69836923 
   
  
  
       3.21    3.44
       3.28    3.53
   
        211.05957927 
        211.03498901 
        211.05138252 
   
  
  
       2.95    3.17
       3.02    3.27
   
        218.57940214 
        218.58073711 
        218.57984713 
   
  
  
       3.39    3.79
       3.45    3.87
   
        223.06219927 
        223.09729562 
        223.07389806 
   
  
  
       2.78    3.05
       2.85    3.17
   
        222.89261412 
        222.83018994 
        222.87180606