MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 12 04 
  00:26:01 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       2
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        0.77000000      0.72000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           10.00000000       0.00000000       0.00000000 
            0.00000000       8.00000000       0.00000000 
            0.00000000       0.00000000       8.00000000 
    
        640.00000000 
    
            0.10000000       0.00000000       0.00000000 
            0.00000000       0.12500000       0.00000000 
            0.00000000       0.00000000       0.12500000 
    
   
   
           0.38512994       0.42824275       0.53320913 
           0.44249781       0.52761858       0.39191737 
           0.58355264       0.51970651       0.32706270 
           0.35220741       0.57633528       0.27459762 
           0.26231427       0.48845493       0.57449657 
           0.36950175       0.26281734       0.49052854 
           0.61845461       0.66910798       0.25823440 
           0.67070259       0.48268362       0.45110397 
           0.59611771       0.40077890       0.20528065 
           0.46526655       0.43520529       0.66938589 
           0.47252425       0.82803296       0.56499240 
           0.43012061       0.89909022       0.57703245 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
  
 
 
  
          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 
          0.50000000       0.00000000       0.50000000 
          0.00000000       0.50000000       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
       44
       -1
       -1
        63.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -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      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
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000006
           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
       40
       40
      100
       80
       80
    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      0.72000000      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
  
  
        4
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        12.01100000     18.99800000      1.00000000
         0.00000000      0.00000000      0.00000000
         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
        32.00000000
         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
      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  
  
 
 
        12 
         3 
  
   ion
   element
   atomtype
   
    C    1
    C    1
    C    1
    F    2
    F    2
    F    2
    F    2
    F    2
    F    2
    F    2
    H    3
    H    3
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       3C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
       7F      18.99800000      7.00000000  PAW_PBE F 08Apr2002                   
       2H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          10.00000000       0.00000000       0.00000000 
           0.00000000       8.00000000       0.00000000 
           0.00000000       0.00000000       8.00000000 
   
       640.00000000 
   
           0.10000000       0.00000000       0.00000000 
           0.00000000       0.12500000       0.00000000 
           0.00000000       0.00000000       0.12500000 
   
  
  
          0.38512994       0.42824275       0.53320913 
          0.44249781       0.52761858       0.39191737 
          0.58355264       0.51970651       0.32706270 
          0.35220741       0.57633528       0.27459762 
          0.26231427       0.48845493       0.57449657 
          0.36950175       0.26281734       0.49052854 
          0.61845461       0.66910798       0.25823440 
          0.67070259       0.48268362       0.45110397 
          0.59611771       0.40077890       0.20528065 
          0.46526655       0.43520529       0.66938589 
          0.47252425       0.82803296       0.56499240 
          0.43012061       0.89909022       0.57703245 
  
 
 
  
      10.10   10.16
      10.24   10.30
   
         23.83307581 
       1492.23457964 
      -5853.13075163 
        306.43821944 
       4102.18079837 
      -4139.55860478 
          0.00125370 
       -426.73343805 
       5082.48689363 
        587.75202613 
        587.75077243 
        587.75160823 
   
  
  
      12.29   12.30
      12.29   12.30
   
         35.42934005 
         35.42578987 
         35.42815666 
   
  
  
      10.66   10.67
      10.66   10.67
   
        -51.87518250 
        -51.88205303 
        -51.87747268 
   
  
  
      10.71   10.71
      10.71   10.72
   
        -53.31238938 
        -53.31823552 
        -53.31433810 
   
  
  
      11.39   11.40
      11.43   11.44
   
        -53.34957278 
        -53.35541526 
        -53.35152027 
   
  
  
      12.22   12.23
      12.39   12.40
   
     -10350.97832530 
     -10350.97402561 
     -10350.97689207 
   
  
  
       9.93    9.94
      10.10   10.11
   
          0.64102603 
          0.65589445 
          0.64598217 
   
  
  
      10.17   10.19
      10.34   10.36
   
        -47.13687270 
        -47.14485046 
        -47.13953195 
   
  
  
      10.59   10.60
      10.78   10.78
   
        -56.04970768 
        -56.05554984 
        -56.05165507 
   
  
  
      10.42   10.45
      10.59   10.62
   
        -54.33271926 
        -54.33877581 
        -54.33473811 
   
  
  
      10.51   10.52
      10.67   10.69
   
        -59.70559305 
        -59.71142324 
        -59.70753645 
   
  
  
      10.61   10.61
      10.78   10.78
   
        -60.56518049 
        -60.57101006 
        -60.56712368 
   
  
  
       9.80    9.81
       9.98    9.99
   
        -54.01295565 
        -54.01937848 
        -54.01509659 
   
  
  
      10.20   10.21
      10.38   10.40
   
        -60.41406873 
        -60.41989955 
        -60.41601234 
   
  
  
       9.20    9.21
       9.38    9.39
   
        -53.98568626 
        -53.99148575 
        -53.98761943 
   
  
  
       9.84    9.85
      10.01   10.03
   
        -60.24918437 
        -60.25501522 
        -60.25112799 
   
  
  
       9.66    9.67
       9.83    9.84
   
        -60.24672269 
        -60.25255380 
        -60.24866639 
   
  
  
       9.96    9.97
      10.13   10.14
   
        -60.76353275 
        -60.76936356 
        -60.76547635 
   
  
  
      10.91   10.93
      11.08   11.10
   
        -60.75927515 
        -60.76510593 
        -60.76121874 
   
  
  
       9.26    9.35
       9.44    9.53
   
        -60.69631421 
        -60.70214513 
        -60.69825785