MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 16 
  22:50:29 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      95
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        0.75000000      0.32000000      0.77000000      1.11000000      0.73000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           20.00000000       0.00000000       0.00000000 
            0.00000000      15.00000000       0.00000000 
            0.00000000       0.00000000      15.00000000 
    
       4500.00000000 
    
            0.05000000       0.00000000       0.00000000 
            0.00000000       0.06666667       0.00000000 
            0.00000000       0.00000000       0.06666667 
    
   
   
           0.68074855       0.46950872       0.59371247 
           0.70202695       0.45323454       0.65491404 
           0.71556515       0.44272515       0.54933151 
           0.15247562       0.51627547       0.36872007 
           0.20903568       0.60908366       0.36822887 
           0.22187228       0.51803797       0.29343621 
           0.11263765       0.54699565       0.65754238 
           0.15194207       0.63584780       0.59783412 
           0.10851556       0.54945849       0.53841304 
           0.42034899       0.42946131       0.29522593 
           0.41969289       0.33990325       0.37319401 
           0.34728784       0.40942981       0.36089542 
           0.53689523       0.27920344       0.57274337 
           0.53536366       0.35018698       0.47742939 
           0.56292489       0.39318133       0.58145953 
           0.24800282       0.68795050       0.50453792 
           0.30616208       0.66622609       0.59105662 
           0.33091903       0.65542938       0.47734881 
           0.44132249       0.62116990       0.55807227 
           0.45210737       0.55911713       0.65824609 
           0.51476900       0.55636272       0.57467126 
           0.32694947       0.44393116       0.64151380 
           0.31322900       0.37679795       0.54720270 
           0.32983209       0.44378504       0.56804699 
           0.20539656       0.53597056       0.36115141 
           0.14068049       0.56370911       0.59667407 
           0.40238409       0.40854258       0.36113339 
           0.52671606       0.34738212       0.54968976 
           0.28961598       0.64422088       0.52457939 
           0.46042654       0.55844204       0.58577357 
           0.41949090       0.45908337       0.53500744 
           0.26463757       0.52334244       0.52671234 
           0.24651911       0.49004256       0.42351189 
           0.19990255       0.51101472       0.59563537 
           0.42863526       0.46911165       0.42551546 
           0.45922457       0.36816142       0.57074876 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
          23 
          24 
          25 
          26 
          27 
          28 
          29 
          30 
          31 
          32 
          33 
          34 
          35 
          36 
  
 
 
  
          1        1        1 
         0.00000000       0.00000000       0.00000000 
         1.00000000       0.00000000       0.00000000 
         0.00000000       1.00000000       0.00000000 
         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
  
  
          1.00000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
       62
       -1
       -1
        87.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000     -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      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      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  
   
   
        95
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000004
           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
   
  
  
       98
       80
       80
      196
      160
      160
    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
         0.75000000      0.32000000      0.77000000      1.11000000      0.73000000
      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
  
  
        2
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        14.00100000      1.00000000     12.01100000     28.08500000     16.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      1.00000000      1.00000000      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
        75.00000000
         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
       95
        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  
  
 
 
        36 
         5 
  
   ion
   element
   atomtype
   
    N    1
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    C    3
    C    3
    C    3
    C    3
    C    3
    C    3
    C    3
    Si   4
    Si   4
    O    5
    O    5
    O    5
    O    5
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
      22H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       7C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
       2Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       4O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
   
  
 
 
  
   
          20.00000000       0.00000000       0.00000000 
           0.00000000      15.00000000       0.00000000 
           0.00000000       0.00000000      15.00000000 
   
      4500.00000000 
   
           0.05000000       0.00000000       0.00000000 
           0.00000000       0.06666667       0.00000000 
           0.00000000       0.00000000       0.06666667 
   
  
  
          0.68074855       0.46950872       0.59371247 
          0.70202695       0.45323454       0.65491404 
          0.71556515       0.44272515       0.54933151 
          0.15247562       0.51627547       0.36872007 
          0.20903568       0.60908366       0.36822887 
          0.22187228       0.51803797       0.29343621 
          0.11263765       0.54699565       0.65754238 
          0.15194207       0.63584780       0.59783412 
          0.10851556       0.54945849       0.53841304 
          0.42034899       0.42946131       0.29522593 
          0.41969289       0.33990325       0.37319401 
          0.34728784       0.40942981       0.36089542 
          0.53689523       0.27920344       0.57274337 
          0.53536366       0.35018698       0.47742939 
          0.56292489       0.39318133       0.58145953 
          0.24800282       0.68795050       0.50453792 
          0.30616208       0.66622609       0.59105662 
          0.33091903       0.65542938       0.47734881 
          0.44132249       0.62116990       0.55807227 
          0.45210737       0.55911713       0.65824609 
          0.51476900       0.55636272       0.57467126 
          0.32694947       0.44393116       0.64151380 
          0.31322900       0.37679795       0.54720270 
          0.32983209       0.44378504       0.56804699 
          0.20539656       0.53597056       0.36115141 
          0.14068049       0.56370911       0.59667407 
          0.40238409       0.40854258       0.36113339 
          0.52671606       0.34738212       0.54968976 
          0.28961598       0.64422088       0.52457939 
          0.46042654       0.55844204       0.58577357 
          0.41949090       0.45908337       0.53500744 
          0.26463757       0.52334244       0.52671234 
          0.24651911       0.49004256       0.42351189 
          0.19990255       0.51101472       0.59563537 
          0.42863526       0.46911165       0.42551546 
          0.45922457       0.36816142       0.57074876 
  
 
 
  
       1.83    1.99
       3.09    3.25
   
          6.34847707 
       5771.34213696 
      -8336.42726632 
        254.37229207 
       2573.98116666 
      -2551.36142167 
         -0.02865337 
       -549.33897445 
       3504.07976474 
        672.96752169 
        672.99617507 
        672.97707282 
   
  
  
       2.15    2.16
       2.15    2.16
   
        105.45865510 
        105.50621466 
        105.47450829 
   
  
  
       1.88    1.88
       1.88    1.88
   
       -179.16470170 
       -179.10828274 
       -179.14589538 
   
  
  
       1.65    1.66
       1.65    1.66
   
       -212.70730331 
       -212.65088435 
       -212.68849699 
   
  
  
       1.74    1.76
       1.94    1.96
   
       -213.55875832 
       -213.50233936 
       -213.53995200 
   
  
  
       1.28    1.32
       3.27    3.31
   
       -194.98577457 
       -194.92935562 
       -194.96696826 
   
  
  
       1.18    1.24
       2.78    2.83
   
       -192.43662650 
       -192.38020776 
       -192.41782026 
   
  
  
       1.33    1.37
       3.19    3.25
   
       -191.71692183 
       -191.66084532 
       -191.69822966 
   
  
  
       1.37    1.42
       3.31    3.39
   
       -191.56851603 
       -191.51632788 
       -191.55111998 
   
  
  
       1.31    1.33
       3.37    3.40
   
       -191.53605873 
       -191.48714310 
       -191.51975352 
   
  
  
       1.34    1.37
       3.34    3.38
   
       -191.51713377 
       -191.48192701 
       -191.50539819 
   
  
  
       1.52    1.55
       3.51    3.55
   
       -191.50537025 
       -191.48762736 
       -191.49945595 
   
  
  
       1.34    1.43
       3.38    3.48
   
       -191.50480321 
       -191.48794591 
       -191.49918411 
   
  
  
       1.21    1.27
       3.07    3.14
   
       -191.50443854 
       -191.48595460 
       -191.49827723 
   
  
  
       1.30    1.38
       2.66    2.78
   
       -191.51543719 
       -191.48017973 
       -191.50368470 
   
  
  
       1.37    1.41
       3.04    3.08
   
       -191.49913812 
       -191.47392546 
       -191.49073390 
   
  
  
       1.39    1.42
       3.45    3.48
   
       -191.50817694 
       -191.48889156 
       -191.50174848 
   
  
  
       1.35    1.45
       3.33    3.44
   
       -191.51977437 
       -191.50278228 
       -191.51411034 
   
  
  
       1.15    1.21
       2.80    2.91
   
       -191.52658285 
       -191.50689201 
       -191.52001924 
   
  
  
       1.23    1.27
       2.68    2.71
   
       -191.53303785 
       -191.51286943 
       -191.52631504 
   
  
  
       1.38    1.44
       3.59    3.65
   
       -191.53386372 
       -191.51559011 
       -191.52777252 
   
  
  
       1.32    1.36
       3.49    3.54
   
       -191.53558539 
       -191.51888943 
       -191.53002007 
   
  
  
       1.09    1.16
       3.13    3.27
   
       -191.53710755 
       -191.52003008 
       -191.53141506 
   
  
  
       1.22    1.25
       3.49    3.53
   
       -191.53785398 
       -191.52117853 
       -191.53229550 
   
  
  
       1.09    1.14
       3.16    3.26
   
       -191.53837999 
       -191.52120980 
       -191.53265659 
   
  
  
       0.92    0.96
       2.99    3.04
   
       -191.53854155 
       -191.52134740 
       -191.53281017 
   
  
  
       0.97    1.04
       2.87    2.96
   
       -191.53890111 
       -191.52174701 
       -191.53318308 
   
  
  
       1.34    1.37
       3.32    3.37
   
      -1449.28453212 
      -1449.26245275 
      -1449.27717233 
   
  
  
       0.97    0.98
       2.51    2.54
   
    -177858.08287110 
    -177858.03466203 
    -177858.06680141 
   
  
  
       0.85    0.86
       2.90    2.93
   
     -27289.92743858 
     -27289.87178738 
     -27289.90888818 
   
  
  
       0.78    0.80
       2.43    2.45
   
     -59927.77805872 
     -59927.75655782 
     -59927.77089175 
   
  
  
       0.70    0.71
       2.43    2.44
   
    -187175.62790873 
    -187175.59634835 
    -187175.61738860 
   
  
  
       0.62    0.64
       2.03    2.05
   
    -325031.70370794 
    -325031.64988635 
    -325031.68576741 
   
  
  
       0.50    0.50
       1.72    1.73
   
    -587497.23220027 
    -587497.17578131 
    -587497.21339395 
   
  
  
       0.38    0.38
       1.02    1.02
   
    -864009.77219532 
    -864009.71577636 
    -864009.75338900