MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 05 21 
  19:50:07 
 
 
  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 
    
   
   
           0.37892510       0.48872917       0.45488598 
           0.63381595       0.49288741       0.52659333 
           0.22307405       0.68280256       0.70178945 
           0.30244749       0.33063874       0.58707408 
           0.70518111       0.52033433       0.77219160 
           0.59634669       0.66034099       0.37294367 
           0.30495215       0.55413184       0.21255915 
           0.66855970       0.33211131       0.37876270 
           0.74697716       0.63314731       0.36158416 
           0.32796129       0.73930332       0.70742415 
   
  
  
           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 
   
  
  
          0.37892510       0.48872917       0.45488598 
          0.63381595       0.49288741       0.52659333 
          0.22307405       0.68280256       0.70178945 
          0.30244749       0.33063874       0.58707408 
          0.70518111       0.52033433       0.77219160 
          0.59634669       0.66034099       0.37294367 
          0.30495215       0.55413184       0.21255915 
          0.66855970       0.33211131       0.37876270 
          0.74697716       0.63314731       0.36158416 
          0.32796129       0.73930332       0.70742415 
  
 
 
  
       2.73    3.23
       2.76    3.26
   
          5.41406298 
         17.95658838 
       -173.94565799 
         31.84338216 
        104.07195050 
       -102.43233288 
         -0.00295359 
       -108.56253410 
        241.97323357 
         16.31573903 
         16.31869262 
         16.31672356 
   
  
  
       4.77    4.79
       4.77    4.79
   
        -39.49420692 
        -39.49550364 
        -39.49463916 
   
  
  
       4.61    4.62
       4.61    4.63
   
        -43.45238280 
        -43.46504473 
        -43.45660344 
   
  
  
       5.12    5.14
       5.12    5.14
   
        -43.49114753 
        -43.50369848 
        -43.49533118 
   
  
  
       4.86    4.88
       4.90    4.91
   
        -43.49142142 
        -43.50397292 
        -43.49560525 
   
  
  
       4.22    4.25
       4.28    4.31
   
        -39.96858424 
        -39.98145054 
        -39.97287301