MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 05 13 
  23:50:39 
 
 
  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 
    
   
   
           0.92179069       0.77436037       0.15389875 
           0.90907983       0.85579359       0.71991284 
           0.70995946       0.10045317       0.35231042 
           0.63230121       0.70462016       0.24047163 
           0.83809280       0.11001694       0.62559422 
           0.58150124       0.96982356       0.78544644 
           0.65372570       0.19791880       0.41506892 
           0.07708850       0.41346539       0.95331490 
           0.83074415       0.05208209       0.88190893 
           0.84448774       0.85275869       0.12787946 
           0.93882107       0.37347870       0.00551732 
           0.34313918       0.28327668       0.95436762 
           0.78876839       0.35900560       0.54991916 
           0.50421122       0.30894731       0.16196801 
           0.99280366       0.16362646       0.06240831 
           0.80894159       0.68143354       0.40411662 
           0.50536440       0.29627312       0.92694856 
           0.84482794       0.03083985       0.88744594 
           0.73630914       0.49383285       0.36940224 
           0.22817437       0.54030979       0.98951465 
           0.10940416       0.43591657       0.08072768 
           0.19590261       0.86494140       0.23646868 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
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           8 
           9 
          10 
          11 
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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 
   
  
  
          0.92179069       0.77436037       0.15389875 
          0.90907983       0.85579359       0.71991284 
          0.70995946       0.10045317       0.35231042 
          0.63230121       0.70462016       0.24047163 
          0.83809280       0.11001694       0.62559422 
          0.58150124       0.96982356       0.78544644 
          0.65372570       0.19791880       0.41506892 
          0.07708850       0.41346539       0.95331490 
          0.83074415       0.05208209       0.88190893 
          0.84448774       0.85275869       0.12787946 
          0.93882107       0.37347870       0.00551732 
          0.34313918       0.28327668       0.95436762 
          0.78876839       0.35900560       0.54991916 
          0.50421122       0.30894731       0.16196801 
          0.99280366       0.16362646       0.06240831 
          0.80894159       0.68143354       0.40411662 
          0.50536440       0.29627312       0.92694856 
          0.84482794       0.03083985       0.88744594 
          0.73630914       0.49383285       0.36940224 
          0.22817437       0.54030979       0.98951465 
          0.10940416       0.43591657       0.08072768 
          0.19590261       0.86494140       0.23646868 
  
 
 
  
       2.85    3.31
       2.90    3.36
   
        333.57168661 
      -2400.40460338 
     -10792.06384487 
        763.56215051 
      14269.25296877 
     -14517.83836857 
         -0.01637207 
       -193.69984234 
      17435.26881048 
       4897.63258513 
       4897.64895720 
       4897.63804249 
   
  
  
       2.60    2.82
       2.60    2.82
   
       2868.53757620 
       2868.55818782 
       2868.54444674 
   
  
  
       2.75    2.97
       2.75    2.97
   
       2431.15564163 
       2431.15891211 
       2431.15673179 
   
  
  
       3.02    3.55
       3.02    3.55
   
       2394.39183383 
       2394.40135306 
       2394.39500690 
   
  
  
       3.19    3.51
       3.22    3.56
   
       2393.15760760 
       2393.16395595 
       2393.15972371 
   
  
  
       3.80    4.08
       3.87    4.20
   
       2428.89888575 
       2428.90507418 
       2428.90094856 
   
  
  
       4.21    4.40
       4.28    4.48
   
       1534.04154273 
       1534.03821811 
       1534.04043452 
   
  
  
       3.63    3.82
       3.70    3.92
   
       2470.14302773 
       2470.17176767 
       2470.15260771 
   
  
  
       2.99    3.38
       3.06    3.48
   
       2450.58900716 
       2450.58726538 
       2450.58842657 
   
  
  
       2.90    3.14
       2.97    3.22
   
       2458.38375490 
       2458.38466519 
       2458.38405833 
   
  
  
       3.16    3.39
       3.22    3.49
   
       2464.22773026 
       2464.23671314 
       2464.23072455 
   
  
  
       2.97    3.23
       3.04    3.32
   
       2465.96738156 
       2465.99779476 
       2465.97751929 
   
  
  
       3.18    3.47
       3.25    3.58
   
       2470.25771710 
       2470.23280666 
       2470.24941362 
   
  
  
       3.27    3.57
       3.34    3.69
   
       2473.49094240 
       2473.47879637 
       2473.48689372 
   
  
  
       3.02    3.32
       3.08    3.44
   
       2473.80778005 
       2473.80695012 
       2473.80750341 
   
  
  
       3.31    3.56
       3.38    3.65
   
       2474.05529542 
       2474.08627353 
       2474.06562146 
   
  
  
       2.95    3.13
       3.01    3.21
   
       2474.17786184 
       2474.19045102 
       2474.18205823