MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 09 02 
  14:58:39 
 
 
  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      0.73000000      0.32000000
        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      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      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.10700000
  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 
    
   
   
           0.11868013       0.53678646       0.12689178 
           0.36542919       0.43508604       0.39101677 
           0.53080366       0.88284691       0.90174389 
           0.85971547       0.78622260       0.98894675 
           0.27174889       0.24801109       0.32024903 
           0.87549756       0.46917640       0.69237336 
           0.03240240       0.31433352       0.47364542 
           0.86023848       0.83850405       0.85126239 
           0.00777214       0.24213057       0.90552358 
           0.34440526       0.90175021       0.89093159 
           0.24470979       0.23521678       0.67979066 
           0.64684749       0.04564116       0.97603333 
           0.63974116       0.47692203       0.76899159 
           0.04590687       0.57525682       0.69505726 
           0.98315631       0.25101719       0.92739040 
           0.90827048       0.20492481       0.11544969 
           0.14789117       0.22325103       0.32475958 
           0.70287278       0.58978518       0.44719233 
           0.38846374       0.93833422       0.10542522 
           0.00031580       0.80950180       0.56747337 
           0.71370038       0.98651753       0.96666160 
           0.25407154       0.99686951       0.11017997 
           0.00393816       0.39201425       0.40662002 
           0.11173922       0.19197858       0.72954307 
           0.10618801       0.28235392       0.14598140 
           0.44993278       0.25762357       0.00354928 
           0.46025583       0.33427483       0.59678085 
           0.37291986       0.15091455       0.86695099 
           0.05846142       0.07226681       0.09579024 
           0.81517089       0.56315897       0.68361733 
           0.49006948       0.49362290       0.57081255 
           0.00851559       0.52928460       0.82214922 
           0.32916787       0.73633994       0.81314611 
           0.49540979       0.29723263       0.09601079 
           0.15231443       0.16592333       0.34697070 
   
  
  
           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
       88
       -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  
          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      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      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.10700000
         -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
           0.00000003
           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      0.73000000      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
  
  
        4
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        28.08500000     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
        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
    O    2
    H    3
    H    3
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      32Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       1O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       2H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
           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 
   
  
  
          0.11868013       0.53678646       0.12689178 
          0.36542919       0.43508604       0.39101677 
          0.53080366       0.88284691       0.90174389 
          0.85971547       0.78622260       0.98894675 
          0.27174889       0.24801109       0.32024903 
          0.87549756       0.46917640       0.69237336 
          0.03240240       0.31433352       0.47364542 
          0.86023848       0.83850405       0.85126239 
          0.00777214       0.24213057       0.90552358 
          0.34440526       0.90175021       0.89093159 
          0.24470979       0.23521678       0.67979066 
          0.64684749       0.04564116       0.97603333 
          0.63974116       0.47692203       0.76899159 
          0.04590687       0.57525682       0.69505726 
          0.98315631       0.25101719       0.92739040 
          0.90827048       0.20492481       0.11544969 
          0.14789117       0.22325103       0.32475958 
          0.70287278       0.58978518       0.44719233 
          0.38846374       0.93833422       0.10542522 
          0.00031580       0.80950180       0.56747337 
          0.71370038       0.98651753       0.96666160 
          0.25407154       0.99686951       0.11017997 
          0.00393816       0.39201425       0.40662002 
          0.11173922       0.19197858       0.72954307 
          0.10618801       0.28235392       0.14598140 
          0.44993278       0.25762357       0.00354928 
          0.46025583       0.33427483       0.59678085 
          0.37291986       0.15091455       0.86695099 
          0.05846142       0.07226681       0.09579024 
          0.81517089       0.56315897       0.68361733 
          0.49006948       0.49362290       0.57081255 
          0.00851559       0.52928460       0.82214922 
          0.32916787       0.73633994       0.81314611 
          0.49540979       0.29723263       0.09601079 
          0.15231443       0.16592333       0.34697070 
  
 
 
  
       5.91    5.97
       6.46    6.52
   
         24.76344702 
        114.77984083 
      -2772.75630042 
       -286.88446000 
       3170.77583059 
      -2609.60722799 
         -0.01584107 
       -197.96823318 
       3755.32434067 
       1198.41139646 
       1198.42723753 
       1198.41667682 
   
  
  
       7.62    7.69
       7.62    7.69
   
        521.29246702 
        521.29612573 
        521.29368659 
   
  
  
       8.77    8.85
       8.78    8.85
   
        390.43541322 
        390.43766744 
        390.43616463 
   
  
  
       8.41    8.48
       8.41    8.49
   
        373.18984075 
        373.21883803 
        373.19950651 
   
  
  
       7.60    7.67
       7.72    7.79
   
        372.51871596 
        372.54783656 
        372.52842282 
   
  
  
       8.22    8.27
       8.80    8.86
   
        378.77152412 
        378.76488116 
        378.76930980 
   
  
  
       8.03    8.09
       8.67    8.73
   
        408.88921610 
        408.93316549 
        408.90386590 
   
  
  
       7.17    7.23
       7.72    7.78
   
        418.58166631 
        418.63101574 
        418.59811612 
   
  
  
       8.21    8.27
       8.79    8.86
   
        416.23732739 
        416.23776663 
        416.23747380 
   
  
  
       6.82    6.88
       7.40    7.46
   
        423.24157623 
        423.21806423 
        423.23373889 
   
  
  
       7.66    7.72
       8.22    8.29
   
        436.22293434 
        436.33971707 
        436.26186192 
   
  
  
       6.94    6.99
       7.49    7.55
   
        439.81426421 
        439.86950446 
        439.83267763 
   
  
  
       8.27    8.33
       8.85    8.91
   
        433.93630596 
        433.90950628 
        433.92737273 
   
  
  
       7.08    7.14
       7.65    7.71
   
        440.09367491 
        440.10281499 
        440.09672160 
   
  
  
       7.34    7.40
       7.95    8.00
   
        440.79646198 
        440.81888446 
        440.80393614 
   
  
  
       7.73    7.79
       8.31    8.37
   
        440.88938146 
        440.92482736 
        440.90119676 
   
  
  
       6.75    6.80
       7.32    7.38
   
        440.98411121 
        441.00738469 
        440.99186904 
   
  
  
       6.21    6.27
       6.81    6.86
   
        450.02610719 
        450.09992402 
        450.05071280 
   
  
  
       6.21    6.26
       6.79    6.85
   
        442.75794981 
        442.80819518 
        442.77469827 
   
  
  
       6.38    6.44
       6.96    7.03
   
        441.62843075 
        441.66746165 
        441.64144105 
   
  
  
       6.03    6.09
       6.62    6.68
   
        441.52394117 
        441.54013783 
        441.52934005 
   
  
  
       6.30    6.36
       6.87    6.93
   
        443.50653443 
        443.54491108 
        443.51932665 
   
  
  
       5.67    5.72
       6.24    6.30
   
        442.51255223 
        442.53056442 
        442.51855629 
   
  
  
       6.02    6.07
       6.59    6.64
   
        447.26777201 
        447.30074509 
        447.27876303 
   
  
  
       6.17    6.24
       6.79    6.86
   
        446.63861667 
        446.68504157 
        446.65409163 
   
  
  
       5.84    5.89
       6.41    6.47
   
        456.90340507 
        456.99416871 
        456.93365962 
   
  
  
       7.76    7.82
       8.34    8.40
   
        458.16294310 
        458.24821332 
        458.19136650 
   
  
  
       7.69    7.74
       8.27    8.33
   
        458.08058319 
        458.16658051 
        458.10924896 
   
  
  
       8.56    8.63
       9.16    9.23
   
        458.07011560 
        458.15622470 
        458.09881864 
   
  
  
       6.12    6.18
       6.76    6.82
   
        457.25148003 
        457.33756297 
        457.28017435 
   
  
  
       5.91    5.97
       6.49    6.56
   
        454.00626969 
        454.06767354 
        454.02673764 
   
  
  
       5.84    5.90
       6.42    6.48
   
        459.62885170 
        459.67437785 
        459.64402708 
   
  
  
       7.07    7.13
       7.66    7.72
   
        459.54883138 
        459.59316041 
        459.56360772 
   
  
  
       6.05    6.12
       6.64    6.71
   
        460.33700855 
        460.36368164 
        460.34589958 
   
  
  
       7.64    7.71
       8.25    8.32
   
        460.40895377 
        460.43516111 
        460.41768955 
   
  
  
       5.93    5.98
       6.52    6.58
   
        462.58056880 
        462.59441082 
        462.58518280 
   
  
  
       6.32    6.37
       6.91    6.97
   
        470.68643855 
        470.70007810 
        470.69098507 
   
  
  
       7.03    7.09
       7.69    7.76
   
        476.28884230 
        476.30408638 
        476.29392366 
   
  
  
       6.13    6.20
       6.78    6.85
   
        472.92753579 
        472.92564778 
        472.92690645 
   
  
  
       6.62    6.69
       7.22    7.29
   
        470.19593275 
        470.18102782 
        470.19096444