MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 06 04 
  00:30:58 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       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 
    
   
   
           0.39591996       0.90888739       0.70972223 
           0.16336911       0.88283858       0.77952525 
           0.65014189       0.61796748       0.63752261 
           0.13051352       0.02871357       0.95031428 
           0.44879643       0.12013564       0.81938564 
           0.11837612       0.85474242       0.93522815 
           0.50328037       0.05314114       0.69193955 
           0.18696791       0.89004245       0.50650308 
           0.79500644       0.06815771       0.75635585 
           0.48285642       0.56096736       0.79344792 
           0.88655793       0.89825868       0.64727974 
           0.34835101       0.46740645       0.65710872 
           0.78497959       0.33903276       0.94699450 
           0.13051245       0.92988058       0.93076230 
           0.10399608       0.92002189       0.14099241 
           0.38090985       0.57851105       0.93051550 
           0.96758904       0.94370846       0.02669561 
           0.69486706       0.58025173       0.92052378 
           0.96384672       0.46215598       0.22587140 
           0.32549692       0.22453347       0.58535199 
           0.47881532       0.13461678       0.49511148 
           0.12467648       0.78440420       0.00169664 
   
  
  
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          22 
  
 
 
  
          3        3        1 
         0.00000000       0.00000000       0.00000000 
         0.33333333       0.00000000       0.00000000 
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         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  
   
   
        60
        -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
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        0
         0.50000000
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         0.00010000
         0.00010000
        1
        1
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
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      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
  
  
        1
        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
       60
        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 
   
  
  
          0.39591996       0.90888739       0.70972223 
          0.16336911       0.88283858       0.77952525 
          0.65014189       0.61796748       0.63752261 
          0.13051352       0.02871357       0.95031428 
          0.44879643       0.12013564       0.81938564 
          0.11837612       0.85474242       0.93522815 
          0.50328037       0.05314114       0.69193955 
          0.18696791       0.89004245       0.50650308 
          0.79500644       0.06815771       0.75635585 
          0.48285642       0.56096736       0.79344792 
          0.88655793       0.89825868       0.64727974 
          0.34835101       0.46740645       0.65710872 
          0.78497959       0.33903276       0.94699450 
          0.13051245       0.92988058       0.93076230 
          0.10399608       0.92002189       0.14099241 
          0.38090985       0.57851105       0.93051550 
          0.96758904       0.94370846       0.02669561 
          0.69486706       0.58025173       0.92052378 
          0.96384672       0.46215598       0.22587140 
          0.32549692       0.22453347       0.58535199 
          0.47881532       0.13461678       0.49511148 
          0.12467648       0.78440420       0.00169664 
  
 
 
  
       0.64    0.65
       0.79    0.81
   
        333.57168661 
      29668.06590543 
     -42246.68246834 
        784.07085366 
      14269.25296877 
     -14517.83836857 
         -0.00853511 
       -169.89036841 
      17435.26881048 
       5555.81048453 
       5555.81901963 
       5555.81332956 
   
  
  
       0.57    0.57
       0.57    0.57
   
       2909.58407688 
       2909.58987274 
       2909.58600883 
   
  
  
       0.55    0.55
       0.55    0.55
   
       2175.05928568 
       2175.07062074 
       2175.06306403 
   
  
  
       0.49    0.49
       0.49    0.49
   
       1994.57000714 
       1994.56238867 
       1994.56746765 
   
  
  
       0.48    0.48
       0.52    0.52
   
       1943.80763379 
       1943.81340504 
       1943.80955754