MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 17 
  12:42:46 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       2
       2
       1
      95
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        0.75000000      0.32000000      0.77000000      1.11000000      0.73000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           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 
    
   
   
           0.66142249       0.47363806       0.59500693 
           0.68418908       0.46192690       0.65587037 
           0.69653263       0.45384024       0.55029747 
           0.15326650       0.51642584       0.36781957 
           0.21041087       0.60852209       0.36670275 
           0.22276461       0.51656609       0.29298446 
           0.11278480       0.54683099       0.65756007 
           0.15189451       0.63554593       0.59768544 
           0.10877657       0.54891747       0.53865226 
           0.42169085       0.42808062       0.29460794 
           0.42143394       0.33822648       0.37288921 
           0.34834475       0.40687639       0.35988310 
           0.53179339       0.27017259       0.57433355 
           0.53513023       0.35289412       0.47840099 
           0.62183359       0.42906138       0.59036179 
           0.24937442       0.68838384       0.50441721 
           0.30740620       0.66538835       0.59070973 
           0.33181100       0.65417710       0.47707935 
           0.44324259       0.61776062       0.55853175 
           0.45299480       0.55504653       0.65853280 
           0.51582415       0.55084571       0.57465532 
           0.32699289       0.44409720       0.64128023 
           0.31232221       0.37652230       0.54720461 
           0.32892580       0.44366526       0.56774930 
           0.20628143       0.53538394       0.36041958 
           0.14089536       0.56338703       0.59673961 
           0.40344974       0.40665044       0.36035033 
           0.51653682       0.33346756       0.54407761 
           0.29045834       0.64378071       0.52433522 
           0.46153026       0.55438430       0.58605578 
           0.41831638       0.45765009       0.53416013 
           0.26458929       0.52352501       0.52651295 
           0.24676448       0.48961740       0.42359331 
           0.20021954       0.51109208       0.59556616 
           0.42894463       0.46775628       0.42522157 
           0.45510688       0.36221995       0.56966118 
   
  
  
           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
       38
       10
       80
       -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  
   
   
         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      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
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000003
           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
  
  
        2
         0.00001000
  
  
        0
         0.75000000      0.32000000      0.77000000      1.11000000      0.73000000
      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  
        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
    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
        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 
   
  
  
          0.66142249       0.47363806       0.59500693 
          0.68418908       0.46192690       0.65587037 
          0.69653263       0.45384024       0.55029747 
          0.15326650       0.51642584       0.36781957 
          0.21041087       0.60852209       0.36670275 
          0.22276461       0.51656609       0.29298446 
          0.11278480       0.54683099       0.65756007 
          0.15189451       0.63554593       0.59768544 
          0.10877657       0.54891747       0.53865226 
          0.42169085       0.42808062       0.29460794 
          0.42143394       0.33822648       0.37288921 
          0.34834475       0.40687639       0.35988310 
          0.53179339       0.27017259       0.57433355 
          0.53513023       0.35289412       0.47840099 
          0.62183359       0.42906138       0.59036179 
          0.24937442       0.68838384       0.50441721 
          0.30740620       0.66538835       0.59070973 
          0.33181100       0.65417710       0.47707935 
          0.44324259       0.61776062       0.55853175 
          0.45299480       0.55504653       0.65853280 
          0.51582415       0.55084571       0.57465532 
          0.32699289       0.44409720       0.64128023 
          0.31232221       0.37652230       0.54720461 
          0.32892580       0.44366526       0.56774930 
          0.20628143       0.53538394       0.36041958 
          0.14089536       0.56338703       0.59673961 
          0.40344974       0.40665044       0.36035033 
          0.51653682       0.33346756       0.54407761 
          0.29045834       0.64378071       0.52433522 
          0.46153026       0.55438430       0.58605578 
          0.41831638       0.45765009       0.53416013 
          0.26458929       0.52352501       0.52651295 
          0.24676448       0.48961740       0.42359331 
          0.20021954       0.51109208       0.59556616 
          0.42894463       0.46775628       0.42522157 
          0.45510688       0.36221995       0.56966118 
  
 
 
  
       4.68    4.79
       7.51    7.63
   
          6.34847707 
       5815.78031658 
      -8374.44098358 
        264.47068498 
       2564.72054280 
      -2541.99018201 
          0.05936136 
       -546.04259431 
       3504.07976474 
        692.98538763 
        692.92602627 
        692.96560051 
   
  
  
       5.82    5.83
       5.82    5.83
   
        104.99647280 
        105.04567713 
        105.01287424 
   
  
  
       4.92    4.93
       4.93    4.93
   
       -147.39894858 
       -147.40474649 
       -147.40088122 
   
  
  
       4.89    4.90
       4.89    4.91
   
       -170.98937340 
       -170.99517130 
       -170.99130603 
   
  
  
       3.62    3.65
       4.23    4.26
   
       -171.52962769 
       -171.53542560 
       -171.53156033 
   
  
  
       3.10    3.13
       7.06    7.11
   
        -69.98643195 
        -69.99375077 
        -69.98887156 
   
  
  
       2.89    2.92
       6.58    6.63
   
       -120.36090853 
       -120.36670643 
       -120.36284116 
   
  
  
       3.10    3.14
       7.21    7.26
   
       -134.56893403 
       -134.57473194 
       -134.57086667 
   
  
  
       2.96    3.01
       6.88    6.96
   
       -165.19929821 
       -165.20509611 
       -165.20123084 
   
  
  
       3.17    3.25
       7.01    7.11
   
       -176.56022346 
       -176.56602136 
       -176.56215609 
   
  
  
       2.58    2.66
       6.27    6.37
   
       -184.21185666 
       -184.21765456 
       -184.21378929 
   
  
  
       2.63    2.69
       5.99    6.06
   
       -189.03456817 
       -189.04036607 
       -189.03650080 
   
  
  
       3.43    3.47
       7.43    7.49
   
       -190.45105239 
       -190.45685030 
       -190.45298503 
   
  
  
       2.79    2.86
       6.75    6.83
   
       -191.46362093 
       -191.46941883 
       -191.46555356 
   
  
  
       3.24    3.34
       7.32    7.44
   
       -191.85452950 
       -191.86032740 
       -191.85646213