MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 11 30 
  16:40:32 
 
 
  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 
    
   
   
           0.38604734       0.42414153       0.53135860 
           0.44285648       0.52200341       0.38854634 
           0.58370077       0.51575411       0.32571809 
           0.35377347       0.57374675       0.27563627 
           0.26352816       0.48327706       0.57325081 
           0.37011895       0.25799984       0.48890221 
           0.61923151       0.66424638       0.25598449 
           0.67076405       0.47856110       0.44943257 
           0.59728641       0.39673534       0.20306462 
           0.46588569       0.42882113       0.66774700 
           0.47287952       0.81869905       0.56203196 
           0.43318504       0.89739626       0.57227744 
   
  
  
           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 
   
  
  
          0.38604734       0.42414153       0.53135860 
          0.44285648       0.52200341       0.38854634 
          0.58370077       0.51575411       0.32571809 
          0.35377347       0.57374675       0.27563627 
          0.26352816       0.48327706       0.57325081 
          0.37011895       0.25799984       0.48890221 
          0.61923151       0.66424638       0.25598449 
          0.67076405       0.47856110       0.44943257 
          0.59728641       0.39673534       0.20306462 
          0.46588569       0.42882113       0.66774700 
          0.47287952       0.81869905       0.56203196 
          0.43318504       0.89739626       0.57227744 
  
 
 
  
       4.50    4.56
       4.56    4.62
   
         23.83307581 
       1506.13420456 
      -5866.08316960 
        304.15095731 
       4104.28886790 
      -4141.72589677 
         -0.02215546 
       -381.80866301 
       5082.48689363 
        631.25411439 
        631.27626984 
        631.26149954 
   
  
  
       5.28    5.29
       5.28    5.29
   
         42.89356989 
         42.90451928 
         42.89721969 
   
  
  
       4.33    4.34
       4.33    4.34
   
        -61.48227462 
        -61.45052586 
        -61.47169170 
   
  
  
       4.40    4.41
       4.40    4.41
   
        -63.29027642 
        -63.23414975 
        -63.27156753 
   
  
  
       4.56    4.58
       4.58    4.60
   
        -63.33498945 
        -63.27881867 
        -63.31626586 
   
  
  
       4.35    4.36
       4.43    4.43
   
        -60.48375758 
        -60.42768741 
        -60.46506753 
   
  
  
       4.56    4.57
       4.64    4.65
   
        -60.16827801 
        -60.11227600 
        -60.14961067 
   
  
  
       4.31    4.32
       4.39    4.40
   
        -60.12649635 
        -60.07053975 
        -60.10784415 
   
  
  
       4.34    4.35
       4.42    4.42
   
        -60.12965351 
        -60.07369512 
        -60.11100072 
   
  
  
       4.54    4.55
       4.62    4.62
   
        -60.13043738 
        -60.07446783 
        -60.11178086 
   
  
  
       4.62    4.63
       4.71    4.72
   
        -60.13064627 
        -60.07467788 
        -60.11199014 
   
  
  
       4.24    4.24
       4.32    4.32
   
        -60.13093603 
        -60.07496723 
        -60.11227976 
   
  
  
       4.10    4.12
       4.21    4.35
   
        -60.13116626 
        -60.07519702 
        -60.11250985