MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 17 
  11:27:51 
 
 
  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 
    
   
   
           0.66251884       0.47202852       0.59670499 
           0.68299707       0.46443390       0.65812516 
           0.69600134       0.45560669       0.54743824 
           0.15336137       0.51636590       0.36785565 
           0.21054205       0.60842160       0.36672524 
           0.22283833       0.51647461       0.29297960 
           0.11291271       0.54674462       0.65756398 
           0.15202205       0.63546901       0.59768803 
           0.10889711       0.54883729       0.53864274 
           0.42181079       0.42795227       0.29460897 
           0.42159226       0.33813704       0.37295534 
           0.34846772       0.40672543       0.35994247 
           0.53101027       0.26958444       0.57357776 
           0.53472318       0.35215561       0.47831955 
           0.62213674       0.43134689       0.59043161 
           0.24949556       0.68832899       0.50439756 
           0.30752263       0.66529824       0.59069283 
           0.33192222       0.65410352       0.47703745 
           0.44330261       0.61758062       0.55849391 
           0.45298329       0.55503091       0.65856640 
           0.51588408       0.55095348       0.57474187 
           0.32712759       0.44402900       0.64125036 
           0.31243844       0.37647258       0.54715860 
           0.32898821       0.44361430       0.56771283 
           0.20637464       0.53530438       0.36040803 
           0.14100426       0.56332334       0.59673876 
           0.40358302       0.40653993       0.36037752 
           0.51618650       0.33261702       0.54414535 
           0.29056688       0.64369875       0.52430508 
           0.46156745       0.55418190       0.58608583 
           0.41832319       0.45738558       0.53411434 
           0.26462103       0.52347386       0.52645846 
           0.24686003       0.48952546       0.42356763 
           0.20032251       0.51101415       0.59558028 
           0.42905818       0.46774551       0.42522104 
           0.45429186       0.36182155       0.56929615 
   
  
  
           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 
   
  
  
          0.66251884       0.47202852       0.59670499 
          0.68299707       0.46443390       0.65812516 
          0.69600134       0.45560669       0.54743824 
          0.15336137       0.51636590       0.36785565 
          0.21054205       0.60842160       0.36672524 
          0.22283833       0.51647461       0.29297960 
          0.11291271       0.54674462       0.65756398 
          0.15202205       0.63546901       0.59768803 
          0.10889711       0.54883729       0.53864274 
          0.42181079       0.42795227       0.29460897 
          0.42159226       0.33813704       0.37295534 
          0.34846772       0.40672543       0.35994247 
          0.53101027       0.26958444       0.57357776 
          0.53472318       0.35215561       0.47831955 
          0.62213674       0.43134689       0.59043161 
          0.24949556       0.68832899       0.50439756 
          0.30752263       0.66529824       0.59069283 
          0.33192222       0.65410352       0.47703745 
          0.44330261       0.61758062       0.55849391 
          0.45298329       0.55503091       0.65856640 
          0.51588408       0.55095348       0.57474187 
          0.32712759       0.44402900       0.64125036 
          0.31243844       0.37647258       0.54715860 
          0.32898821       0.44361430       0.56771283 
          0.20637464       0.53530438       0.36040803 
          0.14100426       0.56332334       0.59673876 
          0.40358302       0.40653993       0.36037752 
          0.51618650       0.33261702       0.54414535 
          0.29056688       0.64369875       0.52430508 
          0.46156745       0.55418190       0.58608583 
          0.41832319       0.45738558       0.53411434 
          0.26462103       0.52347386       0.52645846 
          0.24686003       0.48952546       0.42356763 
          0.20032251       0.51101415       0.59558028 
          0.42905818       0.46774551       0.42522104 
          0.45429186       0.36182155       0.56929615 
  
 
 
  
       4.68    4.77
       6.98    7.08
   
          6.34847707 
       5816.32898251 
      -8373.93995947 
        264.49235721 
       2564.72054280 
      -2541.99018201 
          0.05904339 
       -546.55222857 
       3504.07976474 
        693.54679767 
        693.48775428 
        693.52711654 
   
  
  
       5.87    5.87
       5.87    5.88
   
        105.24698951 
        105.29604512 
        105.26334138 
   
  
  
       4.93    4.93
       4.93    4.94
   
       -147.45862954 
       -147.46442744 
       -147.46056217 
   
  
  
       4.99    5.00
       4.99    5.00
   
       -171.08413157 
       -171.08992948 
       -171.08606421 
   
  
  
       4.32    4.35
       5.13    5.19
   
       -171.62341939 
       -171.62921729 
       -171.62535202 
   
  
  
       3.80    3.85
       7.94    8.00
   
        -70.01571554 
        -70.02767960 
        -70.01970356 
   
  
  
       3.82    3.90
       8.19    8.28
   
       -120.47723122 
       -120.48302949 
       -120.47916397 
   
  
  
       3.50    3.54
       7.36    7.40
   
       -134.63060918 
       -134.63640709 
       -134.63254182 
   
  
  
       3.21    3.29
       7.23    7.32
   
       -165.12031560 
       -165.12611351 
       -165.12224824 
   
  
  
       2.82    2.85
       6.80    6.84
   
       -176.64340930 
       -176.64920720 
       -176.64534193 
   
  
  
       2.64    2.71
       6.25    6.33
   
       -184.38062044 
       -184.38641835 
       -184.38255308 
   
  
  
       2.77    2.81
       6.36    6.43
   
       -189.11370320 
       -189.11950110 
       -189.11563583 
   
  
  
       2.97    3.00
       7.05    7.09
   
       -190.46075483 
       -190.46655274 
       -190.46268747 
   
  
  
       2.51    2.56
       6.78    6.83
   
       -191.45048878 
       -191.45628669 
       -191.45242142 
   
  
  
       2.71    2.77
       6.77    6.84
   
       -191.85574437 
       -191.86154227 
       -191.85767700 
   
  
  
       2.61    2.67
       6.93    7.01
   
       -192.37815828 
       -192.38395619 
       -192.38009092 
   
  
  
       3.01    3.11
       7.29    7.39
   
       -192.61416212 
       -192.61996002 
       -192.61609475 
   
  
  
       3.07    3.17
       7.32    7.45
   
       -192.75368071 
       -192.75947862 
       -192.75561335 
   
  
  
       2.65    2.71
       6.95    7.03
   
       -192.82892676 
       -192.83472467 
       -192.83085940 
   
  
  
       2.89    2.97
       6.93    7.01
   
       -192.84571038 
       -192.85150828 
       -192.84764301 
   
  
  
       3.00    3.07
       6.91    6.99
   
       -192.84891540 
       -192.85471330 
       -192.85084803 
   
  
  
       3.39    3.46
       7.43    7.50
   
       -192.84993140 
       -192.85572931 
       -192.85186404 
   
  
  
       2.54    2.63
       7.02    7.15
   
       -192.85011043 
       -192.85590834 
       -192.85204307 
   
  
  
       2.87    2.97
       6.93    7.04
   
       -192.85040776 
       -192.85620567 
       -192.85234040 
   
  
  
       2.49    2.59
       7.18    7.30
   
       -192.85065834 
       -192.85645625 
       -192.85259098 
   
  
  
       2.43    2.52
       6.75    6.89
   
       -192.85095069 
       -192.85674860 
       -192.85288333 
   
  
  
       3.08    3.15
       7.73    7.82
   
       -192.85137898 
       -192.85717688 
       -192.85331161 
   
  
  
       3.54    3.61
       8.61    8.69
   
       -192.85149797 
       -192.85729588 
       -192.85343061 
   
  
  
       3.83    3.92
       8.69    8.81
   
       -192.85824356 
       -192.86404147 
       -192.86017620 
   
  
  
       2.18    2.21
       6.55    6.60
   
       -192.85075675 
       -192.85655465 
       -192.85268938 
   
  
  
       2.60    2.66
       7.21    7.29
   
     -53166.00606808 
     -53165.92426519 
     -53165.97880045 
   
  
  
       2.75    2.78
       7.73    7.77
   
    -480778.14489620 
    -480778.10123393 
    -480778.13034211 
   
  
  
       2.08    2.09
       6.39    6.41
   
     -27667.32922836 
     -27667.34194745 
     -27667.33346805 
   
  
  
       1.44    1.45
       4.93    4.94
   
    -104569.03300610 
    -104568.99460629 
    -104569.02020616 
   
  
  
       0.79    0.80
       2.85    2.86
   
    -256824.11027187 
    -256824.11652107 
    -256824.11235493 
   
  
  
       0.78    0.78
       2.11    2.11
   
    -792586.24692768 
    -792586.21365517 
    -792586.23583685