MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 31 
  11:38:53 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       2
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.11000000      0.32000000      0.73000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
            7.66310000       0.00000000       0.00000000 
            0.00000000      19.66310000       0.00000000 
            0.00000000       0.00000000      10.83726000 
    
       1632.96160543 
    
            0.13049549       0.00000000       0.00000000 
            0.00000000       0.05085668       0.00000000 
            0.00000000       0.00000000       0.09227425 
    
   
   
           0.92978834       0.52815903       0.10830145 
           0.85194599       0.23292090       0.42836045 
           0.13569154       0.44803687       0.19577069 
           0.09487428       0.28276641       0.33326596 
           0.81820393       0.33349455       0.02639556 
           0.95758177       0.42167548       0.51856666 
           0.08191320       0.33345833       0.13705103 
           0.19884659       0.40696990       0.39032371 
           0.83234902       0.54525061       0.51992926 
           0.77161366       0.24408256       0.88279901 
           0.06128020       0.51109225       0.65255680 
           0.01514337       0.20545633       0.76278795 
           0.90224797       0.31051247       0.59309813 
           0.86444763       0.44432076       0.95482486 
           0.13843413       0.32338339       0.73696331 
           0.09860413       0.43483154       0.81859869 
           0.42172355       0.46152111       0.12165315 
           0.36494906       0.29169798       0.42113311 
           0.68910548       0.48356579       0.20834159 
           0.64432020       0.31310081       0.34136420 
           0.32616128       0.31802198       0.01054619 
           0.43472773       0.43769193       0.52092468 
           0.56247098       0.34726227       0.14204759 
           0.69332116       0.42914627       0.40054167 
           0.31922187       0.55584674       0.55055859 
           0.27551588       0.23164116       0.86600697 
           0.59933215       0.51655773       0.65319931 
           0.53824961       0.20952660       0.75142397 
           0.39758435       0.32796781       0.62427613 
           0.36838577       0.42705120       0.91968252 
           0.67070836       0.32653021       0.72825087 
           0.63099255       0.43692811       0.81402761 
           0.65480804       0.69904029       0.62460273 
           0.65897842       0.70975542       0.56116266 
           0.45193804       0.57940731       0.67255516 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
          23 
          24 
          25 
          26 
          27 
          28 
          29 
          30 
          31 
          32 
          33 
          34 
          35 
  
 
 
  
          2        1        2 
         0.00000000       0.00000000       0.00000000 
         0.50000000       0.00000000       0.00000000 
         0.00000000       1.00000000       0.00000000 
         0.00000000       0.00000000       0.50000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.50000000       0.00000000       0.00000000 
          0.00000000       0.00000000       0.50000000 
          0.50000000       0.00000000       0.50000000 
  
  
          0.25000000 
          0.25000000 
          0.25000000 
          0.25000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       605.39200000
         0.00001000
       38
       10
      104
       -1
       -1
       136.00000000
        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
   
   
         2
     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      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  
   
   
       200
        -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
   
  
  
       40
       96
       54
       80
      192
      108
    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
         1.11000000      0.32000000      0.73000000
      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  
        28.08500000      1.00000000     16.00000000
         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
        27.99362752
         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
      200
        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  
  
 
 
        35 
         3 
  
   ion
   element
   atomtype
   
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    H    2
    H    2
    O    3
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      32Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       2H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       1O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
   
  
 
 
  
   
           7.66310000       0.00000000       0.00000000 
           0.00000000      19.66310000       0.00000000 
           0.00000000       0.00000000      10.83726000 
   
      1632.96160543 
   
           0.13049549       0.00000000       0.00000000 
           0.00000000       0.05085668       0.00000000 
           0.00000000       0.00000000       0.09227425 
   
  
  
          0.92978834       0.52815903       0.10830145 
          0.85194599       0.23292090       0.42836045 
          0.13569154       0.44803687       0.19577069 
          0.09487428       0.28276641       0.33326596 
          0.81820393       0.33349455       0.02639556 
          0.95758177       0.42167548       0.51856666 
          0.08191320       0.33345833       0.13705103 
          0.19884659       0.40696990       0.39032371 
          0.83234902       0.54525061       0.51992926 
          0.77161366       0.24408256       0.88279901 
          0.06128020       0.51109225       0.65255680 
          0.01514337       0.20545633       0.76278795 
          0.90224797       0.31051247       0.59309813 
          0.86444763       0.44432076       0.95482486 
          0.13843413       0.32338339       0.73696331 
          0.09860413       0.43483154       0.81859869 
          0.42172355       0.46152111       0.12165315 
          0.36494906       0.29169798       0.42113311 
          0.68910548       0.48356579       0.20834159 
          0.64432020       0.31310081       0.34136420 
          0.32616128       0.31802198       0.01054619 
          0.43472773       0.43769193       0.52092468 
          0.56247098       0.34726227       0.14204759 
          0.69332116       0.42914627       0.40054167 
          0.31922187       0.55584674       0.55055859 
          0.27551588       0.23164116       0.86600697 
          0.59933215       0.51655773       0.65319931 
          0.53824961       0.20952660       0.75142397 
          0.39758435       0.32796781       0.62427613 
          0.36838577       0.42705120       0.91968252 
          0.67070836       0.32653021       0.72825087 
          0.63099255       0.43692811       0.81402761 
          0.65480804       0.69904029       0.62460273 
          0.65897842       0.70975542       0.56116266 
          0.45193804       0.57940731       0.67255516 
  
 
 
  
      14.90   15.04
      15.60   15.74
   
         24.76344702 
       8998.98964203 
     -12279.69824528 
       -264.12837418 
       3167.08814863 
      -2605.71786812 
          0.00390368 
       -187.13360529 
       3755.32434067 
        609.49138917 
        609.48748549 
        609.49008794 
   
  
  
      18.53   18.53
      18.54   18.53
   
        -87.05088486 
        -87.02117073 
        -87.04098015 
   
  
  
      17.57   17.57
      17.57   17.57
   
       -162.28847325 
       -162.26390396 
       -162.28028349 
   
  
  
      18.39   18.38
      18.39   18.38
   
       -165.30620404 
       -165.28021343 
       -165.29754050 
   
  
  
      18.99   18.99
      19.13   19.13
   
       -165.44405029 
       -165.41796906 
       -165.43535655 
   
  
  
      18.11   18.11
      18.88   18.88
   
      -2534.82330327 
      -2534.83321156 
      -2534.82660603 
   
  
  
      16.51   16.51
      17.27   17.27
   
       -116.35351574 
       -116.36294595 
       -116.35665914 
   
  
  
      18.34   18.33
      19.12   19.12
   
       -138.28946498 
       -138.27575766 
       -138.28489587 
   
  
  
      21.13   21.13
      21.93   21.93
   
      -1014.64778183 
      -1014.62545371 
      -1014.64033912 
   
  
  
      18.26   18.26
      19.05   19.05
   
       -133.22607663 
       -133.20955164 
       -133.22056830 
   
  
  
      17.98   17.98
      18.76   18.76
   
       -138.05941759 
       -138.03391623 
       -138.05091714 
   
  
  
      17.42   17.42
      18.19   18.18
   
       -147.46021237 
       -147.43918600 
       -147.45320358 
   
  
  
      16.95   16.95
      17.73   17.73
   
       -147.03606801 
       -147.02896071 
       -147.03369891 
   
  
  
      16.96   16.95
      17.77   17.76
   
       -153.51987558 
       -153.52702649 
       -153.52225922