MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 05 13 
  23:04:54 
 
 
  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 
    
   
   
           0.75267311       0.89413934       0.79249312 
           0.61511281       0.47946310       0.81958139 
           0.66852988       0.57248463       0.43428064 
           0.51796591       0.18480741       0.28957922 
           0.31466315       0.26304939       0.11267943 
           0.93040504       0.14623768       0.46586595 
           0.94952674       0.70677827       0.55558816 
           0.02759865       0.71754705       0.98013839 
           0.93920714       0.17731567       0.56669023 
           0.52292839       0.56162749       0.49364051 
           0.65937868       0.33881271       0.23657283 
           0.43336829       0.85739611       0.28270830 
           0.78486579       0.28093586       0.38288748 
           0.92994044       0.08846819       0.99723249 
           0.32347938       0.01971602       0.00889217 
           0.64594771       0.49614069       0.36868546 
           0.69820575       0.39242154       0.38948311 
           0.80407568       0.82171349       0.81253501 
           0.37966846       0.77363450       0.18897781 
           0.79331904       0.71410928       0.15431730 
           0.39485893       0.72614992       0.87755374 
           0.38182662       0.23388689       0.85157841 
   
  
  
           1 
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           3 
           4 
           5 
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          10 
          11 
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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 
          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
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
    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 
   
  
  
          0.75267311       0.89413934       0.79249312 
          0.61511281       0.47946310       0.81958139 
          0.66852988       0.57248463       0.43428064 
          0.51796591       0.18480741       0.28957922 
          0.31466315       0.26304939       0.11267943 
          0.93040504       0.14623768       0.46586595 
          0.94952674       0.70677827       0.55558816 
          0.02759865       0.71754705       0.98013839 
          0.93920714       0.17731567       0.56669023 
          0.52292839       0.56162749       0.49364051 
          0.65937868       0.33881271       0.23657283 
          0.43336829       0.85739611       0.28270830 
          0.78486579       0.28093586       0.38288748 
          0.92994044       0.08846819       0.99723249 
          0.32347938       0.01971602       0.00889217 
          0.64594771       0.49614069       0.36868546 
          0.69820575       0.39242154       0.38948311 
          0.80407568       0.82171349       0.81253501 
          0.37966846       0.77363450       0.18897781 
          0.79331904       0.71410928       0.15431730 
          0.39485893       0.72614992       0.87755374 
          0.38182662       0.23388689       0.85157841 
  
 
 
  
       3.09    3.47
       3.14    3.51
   
        333.57168661 
      -1614.97610740 
     -13312.64868111 
        763.64123738 
      14269.25296877 
     -14517.83836857 
         -0.00399661 
       -351.33347263 
      17435.26881048 
       3004.93407692 
       3004.93807353 
       3004.93540912 
   
  
  
       2.58    2.94
       2.58    2.94
   
       1028.08650798 
       1028.06846408 
       1028.08049334 
   
  
  
       2.75    2.95
       2.75    2.95
   
        598.43987536 
        598.46158524 
        598.44711199 
   
  
  
       2.97    3.12
       2.97    3.12
   
        559.27423337 
        559.29702024 
        559.28182899 
   
  
  
       2.99    3.21
       3.01    3.28
   
        557.75657085 
        557.78453720 
        557.76589296 
   
  
  
       3.47    3.68
       3.54    3.76
   
        603.97923808 
        603.99116275 
        603.98321297 
   
  
  
       3.89    4.08
       3.96    4.15
   
        -97.10063029 
        -97.11877013 
        -97.10667690 
   
  
  
       3.61    3.86
       3.67    3.94
   
        562.15733724 
        562.18890529 
        562.16785992 
   
  
  
       3.16    3.39
       3.23    3.49
   
        584.24570721 
        584.27284955 
        584.25475466 
   
  
  
       2.99    3.15
       3.05    3.23
   
        598.28297633 
        598.31407331 
        598.29334199 
   
  
  
       3.12    3.37
       3.18    3.45
   
        627.63967268 
        627.68288786 
        627.65407774 
   
  
  
       3.20    3.43
       3.27    3.52
   
        635.05778592 
        635.05070627 
        635.05542604 
   
  
  
       3.05    3.30
       3.12    3.39
   
        636.01188175 
        636.01890018 
        636.01422122 
   
  
  
       3.25    3.52
       3.32    3.59
   
        636.38408645 
        636.37374874 
        636.38064055