MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 10 09 
  22:24:23 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        0.75000000      0.32000000      0.77000000      1.11000000      0.73000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           20.00000000       0.00000000       0.00000000 
            0.00000000      15.00000000       0.00000000 
            0.00000000       0.00000000      15.00000000 
    
       4500.00000000 
    
            0.05000000       0.00000000       0.00000000 
            0.00000000       0.06666667       0.00000000 
            0.00000000       0.00000000       0.06666667 
    
   
   
           0.38277741       0.41247546       0.56929285 
           0.39551776       0.46636823       0.60175680 
           0.40098469       0.41898039       0.52161516 
           0.28212992       0.77347568       0.66927281 
           0.20214766       0.72099923       0.65739809 
           0.26505102       0.67148281       0.72492979 
           0.35383530       0.81523765       0.36061628 
           0.27561432       0.86470425       0.38603340 
           0.34995732       0.90447266       0.43551515 
           0.19426856       0.39091267       0.63628632 
           0.32651817       0.37421645       0.62811218 
           0.25485568       0.48501312       0.63005110 
           0.36187160       0.25045371       0.39538716 
           0.27999425       0.25938947       0.43897808 
           0.29586355       0.28574784       0.32465232 
           0.16566110       0.75748438       0.48479220 
           0.19030306       0.72827401       0.37701511 
           0.16376446       0.64572113       0.45132788 
           0.18714394       0.52251086       0.33691796 
           0.25223950       0.48100350       0.27049189 
           0.19324880       0.40814677       0.31701242 
           0.33712410       0.61625744       0.36309077 
           0.37253379       0.59102511       0.45923014 
           0.32677253       0.60624232       0.42522535 
           0.25639112       0.70933466       0.66402934 
           0.32456757       0.84513283       0.41344923 
           0.23162714       0.42601146       0.60047038 
           0.31599169       0.28909378       0.39299534 
           0.19192986       0.70725556       0.44636110 
           0.22215635       0.46806845       0.32951152 
           0.27539194       0.45647726       0.43077425 
           0.27967152       0.69158453       0.48725117 
           0.28194665       0.65889524       0.59175288 
           0.31921307       0.78745371       0.48683760 
           0.22205746       0.42746033       0.50964576 
           0.33148270       0.37771462       0.41826283 
   
  
  
           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 
          36 
  
 
 
  
          1        1        1 
         0.00000000       0.00000000       0.00000000 
         1.00000000       0.00000000       0.00000000 
         0.00000000       1.00000000       0.00000000 
         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
  
  
          1.00000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
       63
       -1
       -1
        87.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -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      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
           0.00000004
           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
   
  
  
       98
       80
       80
      196
      160
      160
    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
         0.75000000      0.32000000      0.77000000      1.11000000      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
  
  
        3
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        14.00100000      1.00000000     12.01100000     28.08500000     16.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      1.00000000      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
        75.00000000
         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  
  
 
 
        36 
         5 
  
   ion
   element
   atomtype
   
    N    1
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    C    3
    C    3
    C    3
    C    3
    C    3
    C    3
    C    3
    Si   4
    Si   4
    O    5
    O    5
    O    5
    O    5
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
      22H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       7C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
       2Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       4O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
   
  
 
 
  
   
          20.00000000       0.00000000       0.00000000 
           0.00000000      15.00000000       0.00000000 
           0.00000000       0.00000000      15.00000000 
   
      4500.00000000 
   
           0.05000000       0.00000000       0.00000000 
           0.00000000       0.06666667       0.00000000 
           0.00000000       0.00000000       0.06666667 
   
  
  
          0.38277741       0.41247546       0.56929285 
          0.39551776       0.46636823       0.60175680 
          0.40098469       0.41898039       0.52161516 
          0.28212992       0.77347568       0.66927281 
          0.20214766       0.72099923       0.65739809 
          0.26505102       0.67148281       0.72492979 
          0.35383530       0.81523765       0.36061628 
          0.27561432       0.86470425       0.38603340 
          0.34995732       0.90447266       0.43551515 
          0.19426856       0.39091267       0.63628632 
          0.32651817       0.37421645       0.62811218 
          0.25485568       0.48501312       0.63005110 
          0.36187160       0.25045371       0.39538716 
          0.27999425       0.25938947       0.43897808 
          0.29586355       0.28574784       0.32465232 
          0.16566110       0.75748438       0.48479220 
          0.19030306       0.72827401       0.37701511 
          0.16376446       0.64572113       0.45132788 
          0.18714394       0.52251086       0.33691796 
          0.25223950       0.48100350       0.27049189 
          0.19324880       0.40814677       0.31701242 
          0.33712410       0.61625744       0.36309077 
          0.37253379       0.59102511       0.45923014 
          0.32677253       0.60624232       0.42522535 
          0.25639112       0.70933466       0.66402934 
          0.32456757       0.84513283       0.41344923 
          0.23162714       0.42601146       0.60047038 
          0.31599169       0.28909378       0.39299534 
          0.19192986       0.70725556       0.44636110 
          0.22215635       0.46806845       0.32951152 
          0.27539194       0.45647726       0.43077425 
          0.27967152       0.69158453       0.48725117 
          0.28194665       0.65889524       0.59175288 
          0.31921307       0.78745371       0.48683760 
          0.22205746       0.42746033       0.50964576 
          0.33148270       0.37771462       0.41826283 
  
 
 
  
       1.64    1.64
       6.48    6.48
   
          6.34847707 
       6565.70903544 
      -9108.08288449 
        255.07257043 
       2573.98116666 
      -2551.36142167 
         -0.05560159 
       -585.74802241 
       3504.07976474 
        659.94308418 
        659.99868577 
        659.96161804 
   
  
  
       2.26    2.27
       2.26    2.27
   
         84.88947363 
         84.91975198 
         84.89956641 
   
  
  
       1.86    1.87
       1.86    1.87
   
       -182.40640427 
       -182.34998531 
       -182.38759795 
   
  
  
       1.72    1.73
       1.72    1.73
   
       -210.63829450 
       -210.58187554 
       -210.61948818 
   
  
  
       1.91    1.91
       2.34    2.35
   
       -211.28958846 
       -211.23316951 
       -211.27078215 
   
  
  
       1.06    1.06
       6.43    6.44
   
       -189.35043844 
       -189.29434146 
       -189.33173945 
   
  
  
       0.98    0.98
       5.85    5.85
   
       -187.13814564 
       -187.08172669 
       -187.11933933 
   
  
  
       0.87    0.87
       6.37    6.37
   
       -186.17081377 
       -186.11464092 
       -186.15208949 
   
  
  
       0.94    0.95
       6.01    6.02
   
       -185.87076499 
       -185.81434609 
       -185.85195869 
   
  
  
       1.42    1.43
       6.71    6.72
   
       -185.81108930 
       -185.75467913 
       -185.79228591 
   
  
  
       1.49    1.50
       7.11    7.11
   
       -185.79022120 
       -185.73381265 
       -185.77141835 
   
  
  
       1.43    1.44
       7.19    7.19
   
       -185.77757937 
       -185.72117367 
       -185.75877747 
   
  
  
       1.42    1.42
       7.12    7.12
   
       -185.77708934 
       -185.72069116 
       -185.75828995 
   
  
  
       1.25    1.26
       6.93    6.93
   
       -185.78551916 
       -185.72911387 
       -185.76671740