MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 11 30 
  21:43:16 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       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 
    
   
   
           0.44442608       0.58650557       0.61410203 
           0.42567857       0.40494065       0.20254259 
           0.57209222       0.54834055       0.39777322 
           0.38730802       0.67512392       0.33701472 
           0.26498090       0.59697021       0.62298665 
           0.46471167       0.44406757       0.34810644 
           0.69080946       0.70426247       0.27478277 
           0.72479474       0.55363912       0.48358330 
           0.46183358       0.41143285       0.27203041 
           0.46679725       0.51911152       0.78682692 
           0.40817364       0.36106197       0.30036844 
           0.33678433       0.71261838       0.67772402 
   
  
  
           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
       40
       -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
   
   
         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
     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 
   
  
  
          0.44442608       0.58650557       0.61410203 
          0.42567857       0.40494065       0.20254259 
          0.57209222       0.54834055       0.39777322 
          0.38730802       0.67512392       0.33701472 
          0.26498090       0.59697021       0.62298665 
          0.46471167       0.44406757       0.34810644 
          0.69080946       0.70426247       0.27478277 
          0.72479474       0.55363912       0.48358330 
          0.46183358       0.41143285       0.27203041 
          0.46679725       0.51911152       0.78682692 
          0.40817364       0.36106197       0.30036844 
          0.33678433       0.71261838       0.67772402 
  
 
 
  
       4.74    4.83
       4.82    4.91
   
         23.83307581 
       2251.41038398 
      -6214.59535740 
        313.38722171 
       4104.28886790 
      -4141.72589677 
         -0.01602379 
       -654.97195759 
       5082.48689363 
        764.09720749 
        764.11323128 
        764.10254875 
   
  
  
       5.23    5.23
       5.23    5.23
   
        220.10539480 
        220.10379282 
        220.10486081 
   
  
  
       4.51    4.51
       4.51    4.51
   
        124.71668742 
        124.74970982 
        124.72769488 
   
  
  
       4.55    4.56
       4.55    4.56
   
        121.99824617 
        122.05392547 
        122.01680594 
   
  
  
       4.65    4.66
       4.67    4.68
   
        121.94233080 
        121.99812781 
        121.96092980 
   
  
  
       4.62    4.63
       4.70    4.71
   
        138.14147889 
        138.19949739 
        138.16081839 
   
  
  
       4.29    4.30
       4.37    4.37
   
        137.43740504 
        137.49332903 
        137.45604637 
   
  
  
       4.75    4.75
       4.82    4.82
   
        141.83015725 
        141.88631776 
        141.84887742 
   
  
  
       4.32    4.33
       4.40    4.40
   
        142.69038886 
        142.75460603 
        142.71179458 
   
  
  
       4.91    4.92
       4.98    4.99
   
        142.80372110 
        142.87198038 
        142.82647420 
   
  
  
       4.59    4.59
       4.67    4.67
   
        142.78288634 
        142.84795275 
        142.80457514 
   
  
  
       4.32    4.33
       4.40    4.41
   
        142.74993019 
        142.79741330 
        142.76575789 
   
  
  
       4.35    4.36
       4.43    4.43
   
        142.78916282 
        142.84927600 
        142.80920054 
   
  
  
       4.68    4.69
       4.75    4.77
   
        142.80878615 
        142.86215821 
        142.82657683 
   
  
  
       4.37    4.38
       4.45    4.46
   
        142.81011878 
        142.88026394 
        142.83350050 
   
  
  
       4.61    4.61
       4.68    4.69
   
        142.79775426 
        142.87490248 
        142.82347033 
   
  
  
       4.29    4.29
       4.36    4.36
   
        142.80348097 
        142.87293459 
        142.82663218 
   
  
  
       4.12    4.13
       4.20    4.21
   
        142.79406286 
        142.85607297 
        142.81473290 
   
  
  
       4.52    4.52
       4.59    4.60
   
        142.79954472 
        142.87163994 
        142.82357646 
   
  
  
       3.73    3.75
       3.81    3.83
   
        142.79619759 
        142.86603223 
        142.81947580 
   
  
  
       3.81    3.81
       3.88    3.89
   
        142.79569434 
        142.86670867 
        142.81936579 
   
  
  
       4.00    4.01
       4.09    4.09
   
        142.79502632 
        142.86846903 
        142.81950722 
   
  
  
       3.33    3.38
       3.41    3.46
   
        142.79532414 
        142.86703956 
        142.81922928 
   
  
  
       2.90    2.91
       2.97    2.98
   
        142.79502242 
        142.86648995 
        142.81884493 
   
  
  
       1.80    2.16
       1.88    2.30
   
        142.79495882 
        142.86674483 
        142.81888749