MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 05 21 
  19:50:06 
 
 
  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 
    
   
   
           0.39746307       0.47143677       0.43142785 
           0.65796106       0.48177329       0.51070160 
           0.20504554       0.70972298       0.76053248 
           0.31646014       0.31731844       0.56471843 
           0.72427590       0.48198352       0.75266173 
           0.56401441       0.65309748       0.41897604 
           0.31821079       0.55167954       0.20238369 
           0.65253088       0.33439229       0.34040682 
           0.75306460       0.63392001       0.35545171 
           0.29921430       0.79910265       0.73854790 
   
  
  
           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 
   
  
  
          0.39746307       0.47143677       0.43142785 
          0.65796106       0.48177329       0.51070160 
          0.20504554       0.70972298       0.76053248 
          0.31646014       0.31731844       0.56471843 
          0.72427590       0.48198352       0.75266173 
          0.56401441       0.65309748       0.41897604 
          0.31821079       0.55167954       0.20238369 
          0.65253088       0.33439229       0.34040682 
          0.75306460       0.63392001       0.35545171 
          0.29921430       0.79910265       0.73854790 
  
 
 
  
       2.59    3.10
       2.62    3.13
   
          5.41406298 
          5.20188712 
       -163.13146650 
         31.56225007 
        104.07195050 
       -102.43233288 
         -0.00552860 
       -107.57463892 
        241.97323357 
         15.07941733 
         15.08494594 
         15.08126020 
   
  
  
       4.44    4.64
       4.44    4.65
   
        -39.26466358 
        -39.26604840 
        -39.26512519 
   
  
  
       4.74    4.76
       4.74    4.76
   
        -43.20415574 
        -43.21801566 
        -43.20877572 
   
  
  
       4.93    4.95
       4.93    4.95
   
        -43.24259793 
        -43.25640722 
        -43.24720103 
   
  
  
       5.05    5.06
       5.10    5.11
   
        -43.24290791 
        -43.25671669 
        -43.24751083 
   
  
  
       4.53    4.55
       4.59    4.61
   
        -39.89935169 
        -39.91280115 
        -39.90383484