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 
    
   
   
           0.56647619       0.26168446       0.88846741 
           0.32329688       0.72092185       0.76175328 
           0.92343146       0.85259391       0.35065288 
           0.72079110       0.83521832       0.42230420 
           0.16856626       0.41840627       0.76919617 
           0.08742076       0.13127950       0.98993258 
           0.51880936       0.25385186       0.83223199 
           0.08139415       0.63648432       0.92164197 
           0.79591630       0.02921369       0.30040695 
           0.98255857       0.30745278       0.95992957 
           0.18015455       0.59306087       0.25622357 
           0.78942464       0.11758797       0.86344149 
           0.60030808       0.69226069       0.21101057 
           0.60535477       0.79931291       0.32839547 
           0.44450254       0.31440970       0.72647598 
           0.77394937       0.25163804       0.49325821 
           0.06735067       0.42201663       0.80755521 
           0.77711988       0.96941830       0.48219855 
           0.82395229       0.38805673       0.21512172 
           0.26871916       0.94112930       0.44956911 
           0.79436315       0.48025347       0.61146932 
           0.34070251       0.29263614       0.33843104 
   
  
  
           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 
   
  
  
          0.56647619       0.26168446       0.88846741 
          0.32329688       0.72092185       0.76175328 
          0.92343146       0.85259391       0.35065288 
          0.72079110       0.83521832       0.42230420 
          0.16856626       0.41840627       0.76919617 
          0.08742076       0.13127950       0.98993258 
          0.51880936       0.25385186       0.83223199 
          0.08139415       0.63648432       0.92164197 
          0.79591630       0.02921369       0.30040695 
          0.98255857       0.30745278       0.95992957 
          0.18015455       0.59306087       0.25622357 
          0.78942464       0.11758797       0.86344149 
          0.60030808       0.69226069       0.21101057 
          0.60535477       0.79931291       0.32839547 
          0.44450254       0.31440970       0.72647598 
          0.77394937       0.25163804       0.49325821 
          0.06735067       0.42201663       0.80755521 
          0.77711988       0.96941830       0.48219855 
          0.82395229       0.38805673       0.21512172 
          0.26871916       0.94112930       0.44956911 
          0.79436315       0.48025347       0.61146932 
          0.34070251       0.29263614       0.33843104 
  
 
 
  
       2.52    3.04
       2.58    3.10
   
        333.57168661 
      -1667.92648844 
     -13850.20321130 
        759.57841555 
      14269.25296877 
     -14517.83836857 
          0.00693873 
         36.03222482 
      17435.26881048 
       2797.74297665 
       2797.73603792 
       2797.74066374 
   
  
  
       2.56    2.96
       2.57    2.96
   
        668.07899339 
        668.07423748 
        668.07740809 
   
  
  
       2.77    3.13
       2.77    3.13
   
        191.30492760 
        191.28700108 
        191.29895210 
   
  
  
       2.84    3.09
       2.84    3.09
   
        146.75690915 
        146.74669723 
        146.75350518 
   
  
  
       3.19    3.33
       3.21    3.37
   
        144.76308855 
        144.75498989 
        144.76038900 
   
  
  
       3.88    4.20
       3.95    4.29
   
        200.83540092 
        200.86174130 
        200.84418104 
   
  
  
       3.88    4.01
       3.95    4.09
   
       -156.92558246 
       -156.93716256 
       -156.92944250 
   
  
  
       4.01    4.18
       4.08    4.27
   
        127.98507909 
        128.02292321 
        127.99769379 
   
  
  
       3.47    3.71
       3.53    3.79
   
        200.41107350 
        200.44696640 
        200.42303780 
   
  
  
       3.22    3.49
       3.29    3.58
   
        206.34322980 
        206.37062750 
        206.35236237 
   
  
  
       3.50    3.86
       3.56    4.00
   
        214.11765652 
        214.09626666 
        214.11052657 
   
  
  
       3.22    3.59
       3.29    3.72
   
        217.25339416 
        217.27789910 
        217.26156247 
   
  
  
       2.87    3.10
       2.94    3.19
   
        217.84205597 
        217.83830388 
        217.84080527 
   
  
  
       3.64    3.83
       3.71    3.91
   
        218.00238733 
        217.99761258 
        218.00079574