MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 05 21 
  19:50:11 
 
 
  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 
    
   
   
           0.41310676       0.45612133       0.40978747 
           0.67882486       0.48322083       0.48423319 
           0.19702592       0.73531359       0.81861267 
           0.32976597       0.30452199       0.54325297 
           0.74066687       0.44535517       0.72602828 
           0.53792674       0.63013099       0.48027507 
           0.33087803       0.54900975       0.19279022 
           0.63677474       0.34039061       0.30875208 
           0.75967036       0.63647356       0.34795114 
           0.26360045       0.85388914       0.76412517 
   
  
  
           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 
   
  
  
          0.41310676       0.45612133       0.40978747 
          0.67882486       0.48322083       0.48423319 
          0.19702592       0.73531359       0.81861267 
          0.32976597       0.30452199       0.54325297 
          0.74066687       0.44535517       0.72602828 
          0.53792674       0.63013099       0.48027507 
          0.33087803       0.54900975       0.19279022 
          0.63677474       0.34039061       0.30875208 
          0.75967036       0.63647356       0.34795114 
          0.26360045       0.85388914       0.76412517 
  
 
 
  
       3.75    3.77
       3.79    3.80
   
          5.41406298 
         -0.05659748 
       -157.47374722 
         31.50603612 
        104.07195050 
       -102.43233288 
          0.00441858 
       -108.87369776 
        241.97323357 
         14.13332641 
         14.12890783 
         14.13185355 
   
  
  
       4.54    4.55
       4.54    4.56
   
        -39.72873919 
        -39.73002780 
        -39.72916873 
   
  
  
       4.99    5.00
       4.99    5.00
   
        -43.54668495 
        -43.56030708 
        -43.55122566 
   
  
  
       4.46    4.47
       4.46    4.47
   
        -43.58379193 
        -43.59739890 
        -43.58832759 
   
  
  
       5.37    5.46
       5.40    5.49
   
        -43.58429912 
        -43.59790550 
        -43.58883458