MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 31 
  17:36:22 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       2
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        0.73000000      1.11000000      0.32000000      0.75000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           10.00000000       0.00000000       0.00000000 
            0.00000000      10.00000000       0.00000000 
            0.00000000       0.00000000      10.00000000 
    
       1000.00000000 
    
            0.10000000       0.00000000       0.00000000 
            0.00000000       0.10000000       0.00000000 
            0.00000000       0.00000000       0.10000000 
    
   
   
           0.68221140       0.41159129       0.70881806 
           0.50935928       0.64297364       0.41420319 
           0.53220415       0.48487332       0.68888438 
           0.79322994       0.74830814       0.27231821 
           0.18256285       0.86576013       0.98698433 
           0.11953114       0.08355845       0.24860831 
           0.96859575       0.34100523       0.73811175 
           0.31139408       0.21526920       0.53695725 
           0.76620316       0.15640416       0.02917367 
           0.16942276       0.91392133       0.97717563 
           0.70471685       0.29042836       0.87078656 
           0.73672633       0.23736088       0.52374155 
   
  
  
           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 
          0.00000000       0.50000000       0.50000000 
          0.50000000       0.00000000       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
       627.11200000
         0.00001000
       38
       10
       26
       -1
       -1
        27.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -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
           0.00000010
           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
       50
       50
      100
      100
      100
    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
         0.73000000      1.11000000      0.32000000      0.75000000
      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  
        16.00000000     28.08500000      1.00000000     14.00100000
         0.00000000      0.00000000      0.00000000      0.00000000
         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
        50.00000000
         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 
         4 
  
   ion
   element
   atomtype
   
    O    1
    Si   2
    Si   2
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    N    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       2Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       8H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       1N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
   
  
 
 
  
   
          10.00000000       0.00000000       0.00000000 
           0.00000000      10.00000000       0.00000000 
           0.00000000       0.00000000      10.00000000 
   
      1000.00000000 
   
           0.10000000       0.00000000       0.00000000 
           0.00000000       0.10000000       0.00000000 
           0.00000000       0.00000000       0.10000000 
   
  
  
          0.68221140       0.41159129       0.70881806 
          0.50935928       0.64297364       0.41420319 
          0.53220415       0.48487332       0.68888438 
          0.79322994       0.74830814       0.27231821 
          0.18256285       0.86576013       0.98698433 
          0.11953114       0.08355845       0.24860831 
          0.96859575       0.34100523       0.73811175 
          0.31139408       0.21526920       0.53695725 
          0.76620316       0.15640416       0.02917367 
          0.16942276       0.91392133       0.97717563 
          0.70471685       0.29042836       0.87078656 
          0.73672633       0.23736088       0.52374155 
  
  
     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 
     T  T  T 
     F  F  F 
  
  
         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
       5.99    6.13
       6.36    6.50
   
          2.18778779 
        -73.71940817 
       -739.61325577 
         42.46845514 
        741.62526794 
       -709.47216318 
          0.00044185 
       -114.65751291 
       1002.69875223 
        151.51836491 
        151.51792307 
        151.51821763 
   
  
  
       9.14    9.16
       9.15    9.16
   
         23.80118479 
         23.79887339 
         23.80041432 
   
  
  
       8.67    8.68
       8.67    8.68
   
        -19.86566981 
        -19.87045236 
        -19.86726400 
   
  
  
       7.92    7.93
       7.92    7.94
   
        -22.64005606 
        -22.65579675 
        -22.64530296 
   
  
  
       8.43    8.44
       8.49    8.50
   
        -22.69458113 
        -22.71088181 
        -22.70001469 
   
  
  
       7.30    7.31
       7.61    7.62
   
        -28.34840320 
        -28.32324069 
        -28.34001570 
   
  
  
       8.53    8.55
       8.83    8.85
   
      -5745.75116032 
      -5745.74775043 
      -5745.75002369 
   
  
  
       7.97    7.99
       8.29    8.31
   
      -3316.64051876 
      -3316.60697457 
      -3316.62933736 
   
  
  
       6.90    6.91
       7.21    7.23
   
         -2.76747319 
         -2.74059217 
         -2.75851285 
   
  
  
       7.53    7.54
       7.83    7.85
   
        -14.29135082 
        -14.29867350 
        -14.29379171 
   
  
  
       7.35    7.36
       7.65    7.67
   
        -14.09450231 
        -14.07870561 
        -14.08923674 
   
  
  
       8.14    8.16
       8.45    8.46
   
       -111.95688449 
       -111.93761269 
       -111.95046056 
   
  
  
       8.17    8.18
       8.51    8.52
   
     -12292.93117870 
     -12292.89936901 
     -12292.92057547 
   
  
  
       7.27    7.28
       7.59    7.60
   
         -5.99936270 
         -6.01642284 
         -6.00504942 
   
  
  
       7.97    7.99
       8.28    8.30
   
        -10.87149320 
        -10.85967176 
        -10.86755272 
   
  
  
       7.26    7.29
       7.58    7.60
   
        -21.53156409 
        -21.51816964 
        -21.52709927 
   
  
  
       7.51    7.52
       7.81    7.82
   
        -13.47514309 
        -13.50550183 
        -13.48526267