MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 09 08 
  12:57:57 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       2
       2
       1
      60
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        0.77000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           10.00000000       0.00000000       0.00000000 
            0.00000000      10.00000000       0.00000000 
            0.00000000       0.00000000      10.00000000 
    
       1000.00000000 
    
            0.10000000       0.00000000       0.00000000 
            0.00000000       0.10000000       0.00000000 
            0.00000000       0.00000000       0.10000000 
    
   
   
           0.51226314       0.46339138       0.52651147 
           0.51009078       0.72390974       0.52804437 
           0.51474802       0.35712462       0.52579109 
           0.40626994       0.49567343       0.52722006 
           0.56425860       0.49957550       0.61745794 
           0.56335226       0.50046176       0.43541748 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
  
 
 
  
          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 
          0.00000000       0.50000000       0.50000000 
          0.50000000       0.00000000       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
       12
       -1
       -1
         9.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         2
     F  
          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  
   
   
        60
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000021
           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
   
  
  
       50
       50
       50
      100
      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
         0.77000000      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
  
  
        3
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        12.01100000      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
       100.00000000
         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
       60
        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  
  
 
 
         6 
         2 
  
   ion
   element
   atomtype
   
    C    1
    H    2
    H    2
    H    2
    H    2
    H    2
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
       5H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          10.00000000       0.00000000       0.00000000 
           0.00000000      10.00000000       0.00000000 
           0.00000000       0.00000000      10.00000000 
   
      1000.00000000 
   
           0.10000000       0.00000000       0.00000000 
           0.00000000       0.10000000       0.00000000 
           0.00000000       0.00000000       0.10000000 
   
  
  
          0.51226314       0.46339138       0.52651147 
          0.51009078       0.72390974       0.52804437 
          0.51474802       0.35712462       0.52579109 
          0.40626994       0.49567343       0.52722006 
          0.56425860       0.49957550       0.61745794 
          0.56335226       0.50046176       0.43541748 
  
 
 
  
       2.90    2.99
       3.56    3.65
   
          0.29445765 
        139.42894241 
       -262.78416786 
         25.92539421 
        117.36544724 
       -117.96785702 
         -0.00102057 
        -87.80556060 
        209.52038720 
         23.97602265 
         23.97704322 
         23.97636284 
   
  
  
       3.02    3.12
       3.02    3.12
   
        -16.41804118 
        -16.42312302 
        -16.41973513 
   
  
  
       3.43    3.51
       3.43    3.51
   
        -20.84937307 
        -20.85518170 
        -20.85130928 
   
  
  
       3.47    3.56
       3.48    3.56
   
        -20.97275855 
        -20.97855652 
        -20.97469121 
   
  
  
       3.13    3.24
       3.20    3.30
   
        -20.97400175 
        -20.97979972 
        -20.97593440 
   
  
  
       2.47    2.56
       3.14    3.24
   
         -6.96660062 
         -6.97239867 
         -6.96853330 
   
  
  
       2.72    2.83
       3.20    3.31
   
        -19.02668877 
        -19.03248689 
        -19.02862148 
   
  
  
       2.71    2.87
       3.23    3.41
   
        -21.93785085 
        -21.94364901 
        -21.93978357 
   
  
  
       2.51    2.70
       3.07    3.26
   
        -24.64490203 
        -24.65070028 
        -24.64683478 
   
  
  
       2.12    2.29
       2.67    2.84
   
        -24.90347701 
        -24.90927527 
        -24.90540976 
   
  
  
       2.09    2.39
       2.66    2.96
   
        -24.94799706 
        -24.95379530 
        -24.94992981 
   
  
  
       2.22    2.35
       2.68    2.81
   
        -25.02022538 
        -25.02602354 
        -25.02215810 
   
  
  
       2.70    2.82
       3.14    3.27
   
        -25.03359181 
        -25.03938997 
        -25.03552453 
   
  
  
       2.32    2.45
       2.85    2.98
   
        -25.04581414 
        -25.05161233 
        -25.04774687 
   
  
  
       2.53    2.70
       3.09    3.27
   
        -25.05078948 
        -25.05658769 
        -25.05272222 
   
  
  
       2.60    2.72
       3.11    3.23
   
        -25.05720198 
        -25.06300019 
        -25.05913472 
   
  
  
       2.53    2.67
       3.06    3.20
   
        -25.06064892 
        -25.06644714 
        -25.06258166 
   
  
  
       1.81    2.41
       2.31    2.91
   
        -25.06154955 
        -25.06734779 
        -25.06348230 
   
  
  
       0.84    1.04
       1.27    1.46
   
        -25.06192214 
        -25.06772039 
        -25.06385489