MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 05 21 
  19:50:08 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      318.61400000
        0.82000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
            6.72000000       0.00000000       0.00000000 
            0.00000000       5.93204000       0.00000000 
            0.00000000       0.00000000       4.23931000 
    
        168.99292363 
    
            0.14880952       0.00000000       0.00000000 
            0.00000000       0.16857607       0.00000000 
            0.00000000       0.00000000       0.23588744 
    
   
   
           0.38858834       0.47961827       0.44268043 
           0.64491737       0.48672798       0.52019471 
           0.21343231       0.69736711       0.73108626 
           0.30949606       0.32390874       0.57572100 
           0.71507769       0.50108411       0.76287463 
           0.58090124       0.65746723       0.39399503 
           0.31161717       0.55293027       0.20740638 
           0.66064926       0.33283001       0.35895192 
           0.74984906       0.63335963       0.35880215 
           0.31371218       0.76913362       0.72409576 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
  
 
 
  
          2        3        3 
         0.00000000       0.00000000       0.00000000 
         0.50000000       0.00000000       0.00000000 
         0.00000000       0.33333333       0.00000000 
         0.00000000       0.00000000       0.33333333 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.50000000       0.00000000       0.00000000 
          0.00000000       0.33333333       0.00000000 
          0.50000000       0.33333333       0.00000000 
          0.00000000       0.00000000       0.33333333 
          0.50000000       0.00000000       0.33333333 
          0.00000000       0.33333333       0.33333333 
          0.00000000      -0.33333333       0.33333333 
          0.50000000       0.33333333       0.33333333 
          0.50000000      -0.33333333       0.33333333 
  
  
          0.05555556 
          0.05555556 
          0.11111111 
          0.11111111 
          0.11111111 
          0.11111111 
          0.11111111 
          0.11111111 
          0.11111111 
          0.11111111 
  
 
 
  
   No title
    F  
  
  
   normal
       318.61400000
       535.51400000
         0.00001000
       38
       10
       15
       -1
       -1
        14.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -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
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
       200
        -5
         2
        318.61400000
    
      T  
      F  
           0.00000000
           0.00000017
           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
   
  
  
       30
       28
       20
       60
       56
       40
    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
         0.82000000      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
  
  
        3
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        10.81100000      1.00000000
         0.00000000      0.00000000
         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
        10.13957542
         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  
  
 
 
        10 
         2 
  
   ion
   element
   atomtype
   
    B    1
    B    1
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       2B      10.81100000      3.00000000  PAW_PBE B 06Sep2000                   
       8H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
           6.72000000       0.00000000       0.00000000 
           0.00000000       5.93204000       0.00000000 
           0.00000000       0.00000000       4.23931000 
   
       168.99292363 
   
           0.14880952       0.00000000       0.00000000 
           0.00000000       0.16857607       0.00000000 
           0.00000000       0.00000000       0.23588744 
   
  
  
          0.38858834       0.47961827       0.44268043 
          0.64491737       0.48672798       0.52019471 
          0.21343231       0.69736711       0.73108626 
          0.30949606       0.32390874       0.57572100 
          0.71507769       0.50108411       0.76287463 
          0.58090124       0.65746723       0.39399503 
          0.31161717       0.55293027       0.20740638 
          0.66064926       0.33283001       0.35895192 
          0.74984906       0.63335963       0.35880215 
          0.31371218       0.76913362       0.72409576 
  
 
 
  
       2.74    3.17
       2.77    3.20
   
          5.41406298 
         11.16802872 
       -168.19582725 
         31.68331143 
        104.07195050 
       -102.43233288 
         -0.00289867 
       -107.95572443 
        241.97323357 
         15.72380397 
         15.72670264 
         15.72477019 
   
  
  
       4.73    4.75
       4.73    4.75
   
        -39.25421989 
        -39.25557107 
        -39.25467028 
   
  
  
       4.60    4.61
       4.60    4.61
   
        -43.30075081 
        -43.31408204 
        -43.30519455 
   
  
  
       5.05    5.06
       5.05    5.06
   
        -43.34072723 
        -43.35396904 
        -43.34514117 
   
  
  
       4.78    4.81
       4.82    4.85
   
        -43.34096998 
        -43.35421027 
        -43.34538341 
   
  
  
       4.16    4.17
       4.22    4.23
   
        -39.86994796 
        -39.88365469 
        -39.87451687