MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 12 17 
  22:02:12 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       2
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        0.73000000      1.11000000      0.77000000      0.32000000
        0.01400000      1.30400000      0.00300000      0.00200000      0.00100000      0.00700000      0.00500000      0.00100000      0.00100000      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
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           11.00000000       0.00000000       0.00000000 
            0.00000000      10.00000000       0.00000000 
            0.00000000       0.00000000      10.00000000 
    
       1100.00000000 
    
            0.09090909       0.00000000       0.00000000 
            0.00000000       0.10000000       0.00000000 
            0.00000000       0.00000000       0.10000000 
    
   
   
           0.49288602       0.51243600       0.53305514 
           0.13388363       0.50262074       0.42621199 
           0.34812886       0.48011148       0.56400731 
           0.58498476       0.64335157       0.51969510 
           0.33386952       0.31201839       0.64417392 
           0.26411614       0.49260919       0.39988406 
           0.62710240       0.70638481       0.68993144 
           0.72187787       0.59046566       0.42246269 
           0.29535979       0.58523819       0.65248356 
           0.51933824       0.75224779       0.44550902 
           0.23732011       0.28640124       0.65768805 
           0.37753476       0.31119532       0.74321891 
           0.37640850       0.23345014       0.58294143 
           0.09452150       0.45505605       0.35464799 
           0.29063153       0.40739799       0.33283131 
           0.28548924       0.58455071       0.34543743 
           0.54588082       0.73371461       0.74808024 
           0.68489058       0.79598145       0.68197822 
           0.67785399       0.63033543       0.74667465 
           0.69625319       0.55241878       0.32316578 
           0.77207541       0.51117523       0.47518341 
           0.78428254       0.67533595       0.40809400 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
  
 
 
  
          2        2        2 
         0.00000000       0.00000000       0.00000000 
         0.50000000       0.00000000       0.00000000 
         0.00000000       0.50000000       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       0.50000000       0.00000000 
          0.00000000       0.00000000       0.50000000 
          0.50000000       0.50000000       0.00000000 
          0.50000000       0.00000000       0.50000000 
          0.00000000       0.50000000       0.50000000 
          0.50000000       0.50000000       0.50000000 
  
  
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
       40
       -1
       -1
        50.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         2
     F  
          0.01400000      1.30400000      0.00300000      0.00200000      0.00100000      0.00700000      0.00500000      0.00100000      0.00100000      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
         -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
           0.00000006
           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
   
  
  
       54
       50
       50
      108
      100
      100
    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
         0.73000000      1.11000000      0.77000000      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  
        16.00000000     28.08500000     12.01100000      1.00000000
         0.00000000      0.00000000      0.00000000      0.00000000
         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
        30.00000000
         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  
  
 
 
        22 
         4 
  
   ion
   element
   atomtype
   
    O    1
    O    1
    Si   2
    Si   2
    C    3
    C    3
    C    3
    C    3
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       2O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       2Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       4C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      14H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          11.00000000       0.00000000       0.00000000 
           0.00000000      10.00000000       0.00000000 
           0.00000000       0.00000000      10.00000000 
   
      1100.00000000 
   
           0.09090909       0.00000000       0.00000000 
           0.00000000       0.10000000       0.00000000 
           0.00000000       0.00000000       0.10000000 
   
  
  
          0.49288602       0.51243600       0.53305514 
          0.13388363       0.50262074       0.42621199 
          0.34812886       0.48011148       0.56400731 
          0.58498476       0.64335157       0.51969510 
          0.33386952       0.31201839       0.64417392 
          0.26411614       0.49260919       0.39988406 
          0.62710240       0.70638481       0.68993144 
          0.72187787       0.59046566       0.42246269 
          0.29535979       0.58523819       0.65248356 
          0.51933824       0.75224779       0.44550902 
          0.23732011       0.28640124       0.65768805 
          0.37753476       0.31119532       0.74321891 
          0.37640850       0.23345014       0.58294143 
          0.09452150       0.45505605       0.35464799 
          0.29063153       0.40739799       0.33283131 
          0.28548924       0.58455071       0.34543743 
          0.54588082       0.73371461       0.74808024 
          0.68489058       0.79598145       0.68197822 
          0.67785399       0.63033543       0.74667465 
          0.69625319       0.55241878       0.32316578 
          0.77207541       0.51117523       0.47518341 
          0.78428254       0.67533595       0.40809400 
  
 
 
  
       9.34    9.42
       9.58    9.66
   
          8.15467175 
       1102.80712623 
      -2460.07366034 
        121.29067512 
       1333.06673487 
      -1303.87111690 
         -0.00534085 
       -318.29034432 
       1833.86763732 
        316.94638287 
        316.95172373 
        316.94816316 
   
  
  
      11.75   11.76
      11.75   11.76
   
        -39.46753174 
        -39.47207610 
        -39.46904653 
   
  
  
       9.82   10.15
       9.82   10.15
   
       -123.99654782 
       -124.00253397 
       -123.99854320