MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 05 13 
  23:24:48 
 
 
  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 
    
   
   
           0.89047539       0.57572270       0.63990854 
           0.68202508       0.10787779       0.79648732 
           0.31461812       0.75485593       0.65209704 
           0.87772005       0.80688924       0.39937427 
           0.42951414       0.80676734       0.76245591 
           0.06365743       0.06731150       0.94365031 
           0.91865292       0.67929292       0.83326995 
           0.16627466       0.71946921       0.33302342 
           0.65925761       0.59491508       0.52503435 
           0.74790655       0.96848758       0.61783424 
           0.74276442       0.28472049       0.80936594 
           0.40989507       0.34084414       0.59187526 
           0.20133754       0.40867447       0.95168991 
           0.97098803       0.96131563       0.89279699 
           0.60363934       0.00229564       0.58444425 
           0.30389126       0.53012646       0.06707634 
           0.19498393       0.71915889       0.40223390 
           0.76891785       0.85935469       0.77630711 
           0.47486297       0.07995959       0.90919202 
           0.02521695       0.86481771       0.84640364 
           0.77805506       0.41377656       0.51823619 
           0.23650633       0.90648766       0.49229536 
   
  
  
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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 
          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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        -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 
   
  
  
          0.89047539       0.57572270       0.63990854 
          0.68202508       0.10787779       0.79648732 
          0.31461812       0.75485593       0.65209704 
          0.87772005       0.80688924       0.39937427 
          0.42951414       0.80676734       0.76245591 
          0.06365743       0.06731150       0.94365031 
          0.91865292       0.67929292       0.83326995 
          0.16627466       0.71946921       0.33302342 
          0.65925761       0.59491508       0.52503435 
          0.74790655       0.96848758       0.61783424 
          0.74276442       0.28472049       0.80936594 
          0.40989507       0.34084414       0.59187526 
          0.20133754       0.40867447       0.95168991 
          0.97098803       0.96131563       0.89279699 
          0.60363934       0.00229564       0.58444425 
          0.30389126       0.53012646       0.06707634 
          0.19498393       0.71915889       0.40223390 
          0.76891785       0.85935469       0.77630711 
          0.47486297       0.07995959       0.90919202 
          0.02521695       0.86481771       0.84640364 
          0.77805506       0.41377656       0.51823619 
          0.23650633       0.90648766       0.49229536 
  
 
 
  
       3.06    3.27
       3.11    3.32
   
        333.57168661 
      13841.92286676 
     -29590.12972935 
        760.10576386 
      14269.25296877 
     -14517.83836857 
         -0.02375221 
         84.90764620 
      17435.26881048 
       2617.03789255 
       2617.06164476 
       2617.04580995 
   
  
  
       2.88    3.18
       2.88    3.18
   
        545.75238426 
        545.75484683 
        545.75320512 
   
  
  
       2.96    3.32
       2.97    3.32
   
         90.58978215 
         90.59238021 
         90.59064817 
   
  
  
       3.17    3.50
       3.17    3.50
   
         50.24744662 
         50.21993480 
         50.23827601 
   
  
  
       3.26    3.54
       3.29    3.59
   
         48.62403104 
         48.59128744 
         48.61311651 
   
  
  
       3.83    4.00
       3.89    4.08
   
         47.84615706 
         47.83644919 
         47.84292110 
   
  
  
       4.11    4.36
       4.17    4.46
   
       -463.88763198 
       -463.88726217 
       -463.88750871 
   
  
  
       4.22    4.48
       4.29    4.59
   
         71.82649988 
         71.82299159 
         71.82533045 
   
  
  
       3.21    3.62
       3.27    3.69
   
         82.01149532 
         82.04061134 
         82.02120066 
   
  
  
       3.44    3.59
       3.50    3.67
   
         83.84408270 
         83.85218484 
         83.84678341 
   
  
  
       3.63    3.87
       3.69    3.98
   
         90.74718410 
         90.72528244 
         90.73988355 
   
  
  
       3.40    3.74
       3.47    3.82
   
         96.03027662 
         96.01861579 
         96.02638968 
   
  
  
       3.59    4.15
       3.66    4.24
   
         94.49656137 
         94.47276775 
         94.48863017 
   
  
  
       3.43    3.77
       3.50    3.85
   
         98.67392791 
         98.71011991 
         98.68599191