MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 05 13 
  23:04:53 
 
 
  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 
    
   
   
           0.08175613       0.19420521       0.34547990 
           0.98390400       0.85418934       0.29743428 
           0.10429116       0.87801143       0.08714287 
           0.41747245       0.58986973       0.83212030 
           0.10190296       0.70702450       0.05853104 
           0.77274334       0.19144337       0.70907486 
           0.36848546       0.40976229       0.88544001 
           0.87614269       0.09679812       0.65327300 
           0.85484964       0.53282483       0.61325224 
           0.80292560       0.41290071       0.20779591 
           0.60245343       0.45779086       0.50527392 
           0.49976494       0.46828127       0.70924892 
           0.38093076       0.11497837       0.13274887 
           0.77756794       0.03940619       0.90072850 
           0.20179081       0.08592587       0.10336039 
           0.49210536       0.17923861       0.80238783 
           0.26141357       0.89103373       0.54804292 
           0.08546341       0.37498987       0.39639370 
           0.02054985       0.85367951       0.12021452 
           0.10998495       0.83440120       0.66062167 
           0.08070676       0.92368777       0.42631251 
           0.08874573       0.56428060       0.98544386 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          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
         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 
   
  
  
          0.08175613       0.19420521       0.34547990 
          0.98390400       0.85418934       0.29743428 
          0.10429116       0.87801143       0.08714287 
          0.41747245       0.58986973       0.83212030 
          0.10190296       0.70702450       0.05853104 
          0.77274334       0.19144337       0.70907486 
          0.36848546       0.40976229       0.88544001 
          0.87614269       0.09679812       0.65327300 
          0.85484964       0.53282483       0.61325224 
          0.80292560       0.41290071       0.20779591 
          0.60245343       0.45779086       0.50527392 
          0.49976494       0.46828127       0.70924892 
          0.38093076       0.11497837       0.13274887 
          0.77756794       0.03940619       0.90072850 
          0.20179081       0.08592587       0.10336039 
          0.49210536       0.17923861       0.80238783 
          0.26141357       0.89103373       0.54804292 
          0.08546341       0.37498987       0.39639370 
          0.02054985       0.85367951       0.12021452 
          0.10998495       0.83440120       0.66062167 
          0.08070676       0.92368777       0.42631251 
          0.08874573       0.56428060       0.98544386 
  
 
 
  
       3.31    3.75
       3.35    3.79
   
        333.57168661 
      -4631.68683374 
     -10383.69736587 
        760.21027370 
      14269.25296877 
     -14517.83836857 
          0.00122050 
       -459.40120595 
      17435.26881048 
       2805.68118593 
       2805.67996543 
       2805.68077910 
   
  
  
       2.69    2.85
       2.69    2.85
   
        786.79364829 
        786.78699856 
        786.79143172 
   
  
  
       2.81    3.13
       2.81    3.13
   
        358.21355837 
        358.22179881 
        358.21630518 
   
  
  
       3.02    3.21
       3.02    3.21
   
        316.35965307 
        316.32559517 
        316.34830043 
   
  
  
       3.31    3.56
       3.33    3.60
   
        314.51971830 
        314.47783017 
        314.50575559 
   
  
  
       3.64    4.01
       3.71    4.10
   
        333.96783569 
        333.99523395 
        333.97696844 
   
  
  
       3.56    3.74
       3.63    3.82
   
      -1845.12246329 
      -1845.09377309 
      -1845.11289989 
   
  
  
       3.90    4.10
       3.96    4.17
   
        453.22216808 
        453.20918761 
        453.21784126 
   
  
  
       2.91    3.10
       2.98    3.21
   
        353.81822612 
        353.82142461 
        353.81929228 
   
  
  
       3.33    3.55
       3.40    3.65
   
        358.64540709 
        358.67810801 
        358.65630740 
   
  
  
       3.03    3.30
       3.10    3.41
   
        384.17135807 
        384.20711071 
        384.18327562 
   
  
  
       2.76    3.00
       2.83    3.10
   
        386.89789491 
        386.92906675 
        386.90828552 
   
  
  
       3.32    3.54
       3.39    3.62
   
        386.50524129 
        386.54719256 
        386.51922504 
   
  
  
       3.33    3.51
       3.40    3.59
   
        386.76847863 
        386.75167729 
        386.76287818