MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 17 
  14:11:57 
 
 
  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 
    
   
   
           0.68861114       0.46212161       0.59372735 
           0.71162935       0.45828163       0.65553044 
           0.72743640       0.44926863       0.54999696 
           0.15177033       0.51687817       0.36758067 
           0.20812761       0.60969139       0.36780987 
           0.22145157       0.51887456       0.29312695 
           0.11146062       0.54808407       0.65744109 
           0.15079595       0.63676225       0.59804988 
           0.10742194       0.55069632       0.53857763 
           0.42026834       0.42984501       0.29486619 
           0.41955804       0.33964356       0.37285403 
           0.34660467       0.40863618       0.35957963 
           0.53530477       0.27763086       0.57228774 
           0.53419933       0.34891962       0.47866095 
           0.56246758       0.39204803       0.58221225 
           0.24781580       0.68898313       0.50455990 
           0.30557972       0.66629989       0.59109064 
           0.33039292       0.65536906       0.47760623 
           0.44182310       0.62132456       0.55888405 
           0.45111746       0.55702043       0.65843274 
           0.51387531       0.55299633       0.57465747 
           0.32573235       0.44458516       0.64160369 
           0.31117757       0.37712764       0.54738358 
           0.32795097       0.44422792       0.56792627 
           0.20469942       0.53658042       0.36074899 
           0.13964892       0.56471004       0.59670809 
           0.40189132       0.40839880       0.36060215 
           0.52612949       0.34630098       0.55090511 
           0.28894346       0.64461644       0.52457630 
           0.45953867       0.55719068       0.58580021 
           0.41877413       0.45659431       0.53534595 
           0.26318152       0.52440158       0.52651219 
           0.24539081       0.49065297       0.42335588 
           0.19868794       0.51188860       0.59541657 
           0.42710124       0.46939564       0.42565428 
           0.45769629       0.36628045       0.56983770 
   
  
  
           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 
   
  
  
          0.68861114       0.46212161       0.59372735 
          0.71162935       0.45828163       0.65553044 
          0.72743640       0.44926863       0.54999696 
          0.15177033       0.51687817       0.36758067 
          0.20812761       0.60969139       0.36780987 
          0.22145157       0.51887456       0.29312695 
          0.11146062       0.54808407       0.65744109 
          0.15079595       0.63676225       0.59804988 
          0.10742194       0.55069632       0.53857763 
          0.42026834       0.42984501       0.29486619 
          0.41955804       0.33964356       0.37285403 
          0.34660467       0.40863618       0.35957963 
          0.53530477       0.27763086       0.57228774 
          0.53419933       0.34891962       0.47866095 
          0.56246758       0.39204803       0.58221225 
          0.24781580       0.68898313       0.50455990 
          0.30557972       0.66629989       0.59109064 
          0.33039292       0.65536906       0.47760623 
          0.44182310       0.62132456       0.55888405 
          0.45111746       0.55702043       0.65843274 
          0.51387531       0.55299633       0.57465747 
          0.32573235       0.44458516       0.64160369 
          0.31117757       0.37712764       0.54738358 
          0.32795097       0.44422792       0.56792627 
          0.20469942       0.53658042       0.36074899 
          0.13964892       0.56471004       0.59670809 
          0.40189132       0.40839880       0.36060215 
          0.52612949       0.34630098       0.55090511 
          0.28894346       0.64461644       0.52457630 
          0.45953867       0.55719068       0.58580021 
          0.41877413       0.45659431       0.53534595 
          0.26318152       0.52440158       0.52651219 
          0.24539081       0.49065297       0.42335588 
          0.19868794       0.51188860       0.59541657 
          0.42710124       0.46939564       0.42565428 
          0.45769629       0.36628045       0.56983770 
  
 
 
  
       4.36    4.48
       7.17    7.29
   
          6.34847707 
       5733.81635669 
      -8298.69030833 
        264.07158349 
       2564.72054280 
      -2541.99018201 
          0.02044299 
       -543.41378879 
       3504.07976474 
        688.96288864 
        688.94244566 
        688.95607432 
   
  
  
       5.95    5.96
       5.95    5.96
   
        103.65450763 
        103.65936467 
        103.65612665 
   
  
  
       4.91    4.91
       4.91    4.92
   
       -146.22225119 
       -146.22902188 
       -146.22450809 
   
  
  
       4.98    4.99
       4.98    4.99
   
       -169.17395317 
       -169.18692006 
       -169.17827546 
   
  
  
       4.58    4.60
       5.38    5.41
   
       -169.67303363 
       -169.68661967 
       -169.67756231 
   
  
  
       3.53    3.58
       7.69    7.75
   
        -70.00452508 
        -70.02311059 
        -70.01072025 
   
  
  
       3.84    3.88
       7.61    7.66
   
       -119.85812797 
       -119.87503216 
       -119.86376270 
   
  
  
       3.43    3.60
       7.58    7.76
   
       -135.00842109 
       -135.02801441 
       -135.01495220 
   
  
  
       2.50    2.61
       5.79    5.92
   
       -164.68634239 
       -164.71366056 
       -164.69544845 
   
  
  
       2.93    2.96
       6.55    6.60
   
       -176.47201745 
       -176.50646745 
       -176.48350078 
   
  
  
       2.84    2.97
       6.68    6.84
   
       -184.02154031 
       -184.05335790 
       -184.03214617 
   
  
  
       3.04    3.11
       6.85    6.94
   
       -188.35544234 
       -188.38605898 
       -188.36564789 
   
  
  
       3.05    3.10
       6.77    6.83
   
       -189.38466162 
       -189.42010780 
       -189.39647701 
   
  
  
       2.67    2.80
       6.27    6.40
   
       -190.42868261 
       -190.46411905 
       -190.44049476 
   
  
  
       3.50    3.59
       6.92    7.02
   
       -190.76815089 
       -190.80433307 
       -190.78021161 
   
  
  
       2.88    2.94
       6.83    6.90
   
       -191.35688769 
       -191.39316103 
       -191.36897880 
   
  
  
       3.46    3.53
       7.37    7.47
   
       -191.71411890 
       -191.75081660 
       -191.72635147 
   
  
  
       3.48    3.56
       8.05    8.13
   
       -191.90628238 
       -191.94298960 
       -191.91851812 
   
  
  
       2.94    3.03
       7.46    7.57
   
       -192.05403209 
       -192.09062588 
       -192.06623002 
   
  
  
       3.29    3.35
       7.82    7.90
   
       -192.11322101 
       -192.14985791 
       -192.12543331 
   
  
  
       3.29    3.34
       7.85    7.95
   
       -192.12459557 
       -192.16130331 
       -192.13683148 
   
  
  
       3.40    3.46
       7.92    8.00
   
       -192.12824080 
       -192.16495622 
       -192.14047927 
   
  
  
       2.98    3.03
       6.76    6.82
   
       -192.12943878 
       -192.16615307 
       -192.14167688 
   
  
  
       2.54    2.65
       6.34    6.46
   
       -192.12968977 
       -192.16641011 
       -192.14192989 
   
  
  
       2.45    2.53
       6.76    6.86
   
       -192.13021102 
       -192.16693986 
       -192.14245396 
   
  
  
       2.61    2.67
       7.08    7.15
   
       -192.13051957 
       -192.16724838 
       -192.14276251 
   
  
  
       3.79    3.86
       8.57    8.66
   
    **************** 
    **************** 
    **************** 
   
  
  
       3.73    3.79
       8.43    8.51
   
    -210300.86955720 
    -210300.82840507 
    -210300.85583982 
   
  
  
       4.30    4.33
       9.10    9.13
   
    -812552.93067608 
    -812552.89668983 
    -812552.91934733 
   
  
  
       3.11    3.13
       7.86    7.89
   
    **************** 
    **************** 
    ****************