MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 12 01 
  23:31:45 
 
 
  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 
    
   
   
           0.73785796       0.63895971       0.30974678 
           0.05499406       0.61767576       0.80584352 
           0.29599376       0.58186302       0.74601410 
           0.33330074       0.82046976       0.71873684 
           0.60429592       0.77997039       0.64470715 
           0.18262287       0.20066956       0.87232114 
           0.50000761       0.79282839       0.32361755 
           0.84228033       0.49668017       0.93893426 
           0.84991821       0.19839764       0.83042187 
           0.88903938       0.01985606       0.65814035 
           0.39600932       0.77603173       0.64885853 
           0.42853983       0.96242411       0.59443208 
   
  
  
           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 
   
  
  
          0.73785796       0.63895971       0.30974678 
          0.05499406       0.61767576       0.80584352 
          0.29599376       0.58186302       0.74601410 
          0.33330074       0.82046976       0.71873684 
          0.60429592       0.77997039       0.64470715 
          0.18262287       0.20066956       0.87232114 
          0.50000761       0.79282839       0.32361755 
          0.84228033       0.49668017       0.93893426 
          0.84991821       0.19839764       0.83042187 
          0.88903938       0.01985606       0.65814035 
          0.39600932       0.77603173       0.64885853 
          0.42853983       0.96242411       0.59443208 
  
  
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     F  F  F 
     F  F  F 
  
  
         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
       3.89    4.01
       3.96    4.08
   
         23.83307581 
      -1228.55856136 
      -3250.51736919 
        291.53056688 
       4104.28886790 
      -4141.72589677 
          0.00308719 
       -324.04245365 
       5082.48689363 
        557.29821046 
        557.29512326 
        557.29718139 
   
  
  
       4.89    4.89
       4.89    4.89
   
         59.15886593 
         59.16538658 
         59.16103948 
   
  
  
       4.17    4.18
       4.17    4.18
   
        -39.62505836 
        -39.59418255 
        -39.61476642 
   
  
  
       4.31    4.32
       4.31    4.32
   
        -42.75406350 
        -42.72159740 
        -42.74324146 
   
  
  
       4.95    4.95
       4.98    4.98
   
        -42.87450900 
        -42.84161321 
        -42.86354374 
   
  
  
       3.91    3.91
       3.98    3.99
   
        -59.06622719 
        -58.96299375 
        -59.03181605 
   
  
  
       4.16    4.16
       4.24    4.24
   
        -32.69206505 
        -32.68161587 
        -32.68858199 
   
  
  
       3.82    3.83
       3.89    3.90
   
        -30.38118460 
        -30.32320700 
        -30.36185873 
   
  
  
       3.90    3.91
       3.98    3.99
   
        -27.42268232 
        -27.37408592 
        -27.40648352 
   
  
  
       4.16    4.16
       4.24    4.24
   
        -25.23963847 
        -25.25429195 
        -25.24452296 
   
  
  
       4.35    4.36
       4.43    4.43
   
        -25.04118556 
        -25.04951821 
        -25.04396311 
   
  
  
       4.75    4.75
       4.82    4.83
   
        -23.78361396 
        -23.80109993 
        -23.78944262 
   
  
  
       4.10    4.11
       4.18    4.19
   
        -23.64032239 
        -23.64836239 
        -23.64300239 
   
  
  
       3.82    3.82
       3.90    3.90
   
        -23.59091454 
        -23.59057811 
        -23.59080240 
   
  
  
       4.05    4.05
       4.12    4.13
   
        -22.72469540 
        -22.63404073 
        -22.69447717 
   
  
  
       4.09    4.09
       4.17    4.17
   
        -22.61685182 
        -22.64183335 
        -22.62517900 
   
  
  
       3.78    3.79
       3.86    3.87
   
        -23.64455953 
        -23.59843812 
        -23.62918573 
   
  
  
       4.30    4.31
       4.38    4.39
   
        -22.99149458 
        -22.79834875 
        -22.92711264 
   
  
  
       4.17    4.18
       4.25    4.26
   
        -25.94850062 
        -25.87307392 
        -25.92335838 
   
  
  
       4.82    4.83
       4.90    4.91
   
        -27.86140237 
        -27.96251506 
        -27.89510660 
   
  
  
       5.40    5.41
       5.48    5.49
   
        -27.15323519 
        -27.27514891 
        -27.19387310 
   
  
  
       4.73    4.88
       4.83    4.98
   
        -26.04078739 
        -26.16821562 
        -26.08326347