MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 18 
  01:12:22 
 
 
  No title
       1
  Normal
  Damped
   F  
       1
       0
       1
      95
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        0.75000000      0.32000000      0.77000000      1.11000000      0.73000000
  Auto
        0.40000000
       1
        0.20000000
       1
   T  
   F  
        0.20000000
   T  
       1
       1
       1
       1
       4
  Normal
 
 
  
   
    
           20.00000000       0.00000000       0.00000000 
            0.00000000      15.00000000       0.00000000 
            0.00000000       0.00000000      15.00000000 
    
       4500.00000000 
    
            0.05000000       0.00000000       0.00000000 
            0.00000000       0.06666667       0.00000000 
            0.00000000       0.00000000       0.06666667 
    
   
   
           0.63850679       0.48549083       0.59689421 
           0.66056535       0.48065786       0.65832425 
           0.67602298       0.47787498       0.55105168 
           0.15578222       0.51558469       0.36874462 
           0.21400574       0.60642516       0.36549039 
           0.22472485       0.51311620       0.29301783 
           0.11552993       0.54459756       0.65771276 
           0.15405235       0.63340965       0.59723085 
           0.11145780       0.54589052       0.53876784 
           0.42395651       0.42565407       0.29483891 
           0.42434849       0.33611101       0.37353981 
           0.35100052       0.40449903       0.36091939 
           0.53398330       0.26811201       0.57324643 
           0.53678257       0.35176265       0.47740878 
           0.60778855       0.43058191       0.59027919 
           0.25182065       0.68673913       0.50425063 
           0.31032380       0.66396294       0.59002639 
           0.33417135       0.65266842       0.47621949 
           0.44534598       0.61693487       0.55843172 
           0.45550464       0.55433799       0.65835697 
           0.51843070       0.55048034       0.57469287 
           0.32985131       0.44243889       0.64114176 
           0.31530498       0.37504864       0.54682075 
           0.33174733       0.44218547       0.56760415 
           0.20894717       0.53331689       0.36034256 
           0.14349461       0.56113155       0.59675664 
           0.40611149       0.40438849       0.36083655 
           0.51731138       0.32978437       0.54186932 
           0.29304912       0.64221861       0.52383485 
           0.46404453       0.55368963       0.58585519 
           0.42096625       0.45701750       0.53407684 
           0.26727418       0.52193324       0.52645807 
           0.24938239       0.48769863       0.42368522 
           0.20314472       0.50951811       0.59584848 
           0.43189819       0.46588258       0.42518984 
           0.45762332       0.36118251       0.57014441 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
          23 
          24 
          25 
          26 
          27 
          28 
          29 
          30 
          31 
          32 
          33 
          34 
          35 
          36 
  
 
 
  
          1        1        1 
         0.00000000       0.00000000       0.00000000 
         1.00000000       0.00000000       0.00000000 
         0.00000000       1.00000000       0.00000000 
         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
  
  
          1.00000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       53
       10
       63
       -1
       -1
        87.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000     -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         1
         0
         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      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      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  
   
   
        95
         0
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000004
           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
   
  
  
       98
       80
       80
      196
      160
      160
    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
  
  
        3
         0.00001000
  
  
        0
         0.75000000      0.32000000      0.77000000      1.11000000      0.73000000
      301
        10.00000000
       -10.00000000
         0.00000000
  
  
        1
    T  
    F  
    F  
    F  
    F  
    F  
    F  
    F  
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
        3
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        14.00100000      1.00000000     12.01100000     28.08500000     16.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
    T  
  
   T  
   F  
       0
   F  
       0
  
   --
        1
    T  
   normal
    F  
    F  
    F  
    F  
    F  
        -1.00000000
        0
        0
         0.25000000
        -1.00000000
         0.00000000
         0.75000000
         0.75000000
         1.00000000
         1.00000000
        1
        1
        1
    F  
    F  
    F  
        4
        1
    F  
         0.20000000
         0.20000000
        1
  
  
    F  
        -0.84910000
         0.12340000
         1.00000000
         0.00000000
  
  
        0
        75.00000000
         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
       95
        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  
  
 
 
        36 
         5 
  
   ion
   element
   atomtype
   
    N    1
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    C    3
    C    3
    C    3
    C    3
    C    3
    C    3
    C    3
    Si   4
    Si   4
    O    5
    O    5
    O    5
    O    5
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
      22H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       7C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
       2Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       4O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
   
  
 
 
  
   
          20.00000000       0.00000000       0.00000000 
           0.00000000      15.00000000       0.00000000 
           0.00000000       0.00000000      15.00000000 
   
      4500.00000000 
   
           0.05000000       0.00000000       0.00000000 
           0.00000000       0.06666667       0.00000000 
           0.00000000       0.00000000       0.06666667 
   
  
  
          0.63850679       0.48549083       0.59689421 
          0.66056535       0.48065786       0.65832425 
          0.67602298       0.47787498       0.55105168 
          0.15578222       0.51558469       0.36874462 
          0.21400574       0.60642516       0.36549039 
          0.22472485       0.51311620       0.29301783 
          0.11552993       0.54459756       0.65771276 
          0.15405235       0.63340965       0.59723085 
          0.11145780       0.54589052       0.53876784 
          0.42395651       0.42565407       0.29483891 
          0.42434849       0.33611101       0.37353981 
          0.35100052       0.40449903       0.36091939 
          0.53398330       0.26811201       0.57324643 
          0.53678257       0.35176265       0.47740878 
          0.60778855       0.43058191       0.59027919 
          0.25182065       0.68673913       0.50425063 
          0.31032380       0.66396294       0.59002639 
          0.33417135       0.65266842       0.47621949 
          0.44534598       0.61693487       0.55843172 
          0.45550464       0.55433799       0.65835697 
          0.51843070       0.55048034       0.57469287 
          0.32985131       0.44243889       0.64114176 
          0.31530498       0.37504864       0.54682075 
          0.33174733       0.44218547       0.56760415 
          0.20894717       0.53331689       0.36034256 
          0.14349461       0.56113155       0.59675664 
          0.40611149       0.40438849       0.36083655 
          0.51731138       0.32978437       0.54186932 
          0.29304912       0.64221861       0.52383485 
          0.46404453       0.55368963       0.58585519 
          0.42096625       0.45701750       0.53407684 
          0.26727418       0.52193324       0.52645807 
          0.24938239       0.48769863       0.42368522 
          0.20314472       0.50951811       0.59584848 
          0.43189819       0.46588258       0.42518984 
          0.45762332       0.36118251       0.57014441 
  
 
 
  
       9.41    9.44
   
          6.34847707 
       5917.08715633 
      -8872.61351322 
        210.97593272 
       7576.71101795 
      -7558.52276632 
         -0.05641896 
      -1177.90700545 
       3464.40647177 
       -226.22878095 
       -226.17236199 
       -226.20997463 
   
  
  
       9.66    9.69
   
       -226.38943052 
       -226.33301156 
       -226.37062420 
   
  
  
       9.79    9.81
   
       -226.46774399 
       -226.41132503 
       -226.44893767 
   
  
  
       9.41    9.43
   
       -226.49205200 
       -226.43563304 
       -226.47324568 
   
  
  
       9.19    9.22
   
       -226.49909613 
       -226.44267718 
       -226.48028981 
   
  
  
       8.98    9.00
   
       -226.50186104 
       -226.44544208 
       -226.48305472 
   
  
  
       9.24    9.27
   
       -226.50325410 
       -226.44683514 
       -226.48444778 
   
  
  
       8.98    9.00
   
       -226.50391349 
       -226.44749453 
       -226.48510717 
   
  
  
       8.78    8.80
   
       -226.50416654 
       -226.44774758 
       -226.48536022 
   
  
  
       8.99    9.06
   
       -226.50425626 
       -226.44783730 
       -226.48544994 
   
  
  
       8.72    8.74
   
       -226.50429026 
       -226.44787130 
       -226.48548394 
   
  
  
       8.87    8.90
   
       -226.50430460 
       -226.44788564 
       -226.48549828