vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2026 02 02 
  14:38:44 
 
 
  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      0.77000000      0.32000000      0.75000000
        0.05400000      0.06000000      0.00600000      0.13100000      0.18600000      0.01100000      0.00200000      0.04900000      0.00400000      0.00000000      0.00100000      0.00100000     -0.00100000      0.00300000      0.00100000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
      0.00000000     -0.00300000      0.74600000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           11.00000000       0.00000000       0.00000000 
            0.00000000      10.00000000       0.00000000 
            0.00000000       0.00000000      10.00000000 
    
       1100.00000000 
    
            0.09090909       0.00000000       0.00000000 
            0.00000000       0.10000000       0.00000000 
            0.00000000       0.00000000       0.10000000 
    
   
   
           0.43220050       0.50217741       0.43285253 
           0.16588086       0.01492159       0.14634379 
           0.36098971       0.35957016       0.55337149 
           0.96987477       0.49756801       0.44895776 
           0.08820325       0.10818893       0.96754800 
           0.04140291       0.56167032       0.10647047 
           0.70106218       0.74751343       0.13227846 
           0.98322132       0.84930555       0.23137224 
           0.51325181       0.95675000       0.19266292 
           0.22395464       0.23544264       0.45043021 
           0.35170978       0.37210477       0.73636926 
           0.96912390       0.15412556       0.09693458 
           0.07152964       0.70178758       0.00378027 
           0.48916655       0.37210959       0.01504471 
           0.49216138       0.38605552       0.87955392 
           0.73803799       0.11691754       0.75293193 
           0.17221021       0.76150278       0.50199939 
           0.17646504       0.16773668       0.30223387 
           0.04287205       0.45968763       0.65750751 
           0.21665862       0.39154293       0.24915924 
           0.14244500       0.75345318       0.56537180 
           0.42701451       0.29642419       0.14467392 
           0.73112151       0.24024076       0.04386353 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
          23 
  
 
 
  
          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 
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          0.00000000       0.50000000       0.00000000 
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          0.50000000       0.00000000       0.50000000 
          0.00000000       0.50000000       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
       644.87300000
         0.00001000
       38
       10
       40
       -1
       -1
        50.00000000
        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  
          0.05400000      0.06000000      0.00600000      0.13100000      0.18600000      0.01100000      0.00200000      0.04900000      0.00400000      0.00000000      0.00100000      0.00100000     -0.00100000      0.00300000      0.00100000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
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         -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
           0.00000006
           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
   
  
  
       54
       50
       50
      108
      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      0.77000000      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
  
  
        4
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        16.00000000     28.08500000     12.01100000      1.00000000     14.00100000
         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
        28.69565217
         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  
  
 
 
        23 
         5 
  
   ion
   element
   atomtype
   
    O    1
    Si   2
    Si   2
    C    3
    C    3
    C    3
    C    3
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    N    5
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       2Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       4C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      15H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       1N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
   
  
 
 
  
   
          11.00000000       0.00000000       0.00000000 
           0.00000000      10.00000000       0.00000000 
           0.00000000       0.00000000      10.00000000 
   
      1100.00000000 
   
           0.09090909       0.00000000       0.00000000 
           0.00000000       0.10000000       0.00000000 
           0.00000000       0.00000000       0.10000000 
   
  
  
          0.43220050       0.50217741       0.43285253 
          0.16588086       0.01492159       0.14634379 
          0.36098971       0.35957016       0.55337149 
          0.96987477       0.49756801       0.44895776 
          0.08820325       0.10818893       0.96754800 
          0.04140291       0.56167032       0.10647047 
          0.70106218       0.74751343       0.13227846 
          0.98322132       0.84930555       0.23137224 
          0.51325181       0.95675000       0.19266292 
          0.22395464       0.23544264       0.45043021 
          0.35170978       0.37210477       0.73636926 
          0.96912390       0.15412556       0.09693458 
          0.07152964       0.70178758       0.00378027 
          0.48916655       0.37210959       0.01504471 
          0.49216138       0.38605552       0.87955392 
          0.73803799       0.11691754       0.75293193 
          0.17221021       0.76150278       0.50199939 
          0.17646504       0.16773668       0.30223387 
          0.04287205       0.45968763       0.65750751 
          0.21665862       0.39154293       0.24915924 
          0.14244500       0.75345318       0.56537180 
          0.42701451       0.29642419       0.14467392 
          0.73112151       0.24024076       0.04386353 
  
 
 
  
       9.31    9.38
       9.62    9.68
   
          8.19223027 
       -490.99107433 
       -908.20256671 
         97.16154994 
       1193.74450417 
      -1163.95454741 
          0.00496955 
       -211.94289288 
       1678.55807637 
        202.57024897 
        202.56527942 
        202.56859245 
   
  
  
      12.79   12.80
      12.79   12.80
   
         -5.49683781 
         -5.48928788 
         -5.49432116 
   
  
  
      11.80   11.82
      11.81   11.82
   
        -53.71321450 
        -53.68347328 
        -53.70330076 
   
  
  
      12.01   12.02
      12.01   12.02
   
        -56.81202558 
        -56.79912051 
        -56.80772389 
   
  
  
      12.59   12.60
      12.66   12.67
   
        -56.95176097 
        -56.93869574 
        -56.94740589 
   
  
  
      11.86   11.87
      12.17   12.18
   
        -99.07407595 
        -99.06341918 
        -99.07052369 
   
  
  
      10.69   10.71
      10.99   11.01
   
        -59.53818529 
        -59.48024562 
        -59.51887206 
   
  
  
      10.72   10.72
      11.03   11.04
   
        -52.68937534 
        -52.75308095 
        -52.71061054 
   
  
  
      13.07   13.08
      13.39   13.40
   
        -51.33015355 
        -51.28595252 
        -51.31541988 
   
  
  
      11.69   11.70
      12.00   12.02
   
        -50.15837034 
        -50.06844728 
        -50.12839599 
   
  
  
      12.50   12.51
      12.80   12.82
   
        -49.78317635 
        -49.70997710 
        -49.75877660 
   
  
  
      12.05   12.06
      12.36   12.37
   
        -49.75373635 
        -49.72692131 
        -49.74479800 
   
  
  
      11.13   11.13
      11.42   11.43
   
        -50.10619810 
        -50.11384760 
        -50.10874793 
   
  
  
      10.30   10.32
      10.61   10.62
   
        -50.34668384 
        -50.34094110 
        -50.34476959 
   
  
  
      11.19   11.20
      11.50   11.51
   
        -50.63886721 
        -50.62459994 
        -50.63411145 
   
  
  
      11.66   11.67
      11.98   11.99
   
        -51.12845194 
        -51.12637247 
        -51.12775878 
   
  
  
      11.17   11.18
      11.49   11.49
   
        -51.51704815 
        -51.53157862 
        -51.52189164 
   
  
  
      10.81   10.82
      11.11   11.12
   
        -50.55326767 
        -50.59898292 
        -50.56850609 
   
  
  
      10.53   10.54
      10.83   10.85
   
        -57.02899040 
        -56.97447974 
        -57.01082018 
   
  
  
      12.08   12.09
      12.38   12.39
   
        -48.63222383 
        -48.62166645 
        -48.62870470 
   
  
  
      10.65   10.66
      10.95   10.96
   
        -46.56090043 
        -46.55309342 
        -46.55829810 
   
  
  
      11.52   11.53
      11.82   11.83
   
        -46.85834509 
        -46.85213451 
        -46.85627490 
   
  
  
      12.53   12.54
      12.86   12.87
   
        -78.91855025 
        -78.91551231 
        -78.91753760 
   
  
  
       9.39    9.40
       9.71    9.72
   
        -13.10917267 
        -13.14378374 
        -13.12070969 
   
  
  
      12.79   12.80
      13.10   13.11
   
       -134.52245444 
       -134.45305999 
       -134.49932296 
   
  
  
      10.98   10.99
      11.29   11.30
   
        -35.70280432 
        -35.66170793 
        -35.68910552 
   
  
  
      11.27   11.28
      11.58   11.59
   
        -33.98244978 
        -33.98705441 
        -33.98398465 
   
  
  
      11.39   11.40
      11.70   11.71
   
        -33.27956233 
        -33.23942525 
        -33.26618331 
   
  
  
      13.27   13.30
      13.58   13.60
   
      -2403.19383499 
      -2403.19070548 
      -2403.19279182 
   
  
  
      10.50   10.51
      10.82   10.83
   
        -11.34513555 
        -11.35236879 
        -11.34754663 
   
  
  
      10.18   10.19
      10.49   10.51
   
        -16.84151082 
        -16.81961213 
        -16.83421126 
   
  
  
      11.29   11.30
      11.60   11.62
   
        -31.98535661 
        -31.93778893 
        -31.96950072 
   
  
  
       9.83    9.85
      10.15   10.17
   
        -26.07764922 
        -26.02808404 
        -26.06112749 
   
  
  
      11.13   11.13
      11.45   11.46
   
        -29.59131457 
        -29.54030066 
        -29.57430993 
   
  
  
      10.74   10.75
      11.06   11.07
   
        -27.80420657 
        -27.73581206 
        -27.78140840 
   
  
  
      10.37   10.38
      10.70   10.71
   
        -31.29538631 
        -31.29323996 
        -31.29467086 
   
  
  
      11.26   11.29
      11.58   11.61
   
        -31.72404622 
        -31.74473806 
        -31.73094350 
   
  
  
      12.67   12.68
      12.98   13.00
   
        -31.55155048 
        -31.59700231 
        -31.56670109 
   
  
  
      10.09   10.10
      10.42   10.43
   
        -19.61626336 
        -19.67201165 
        -19.63484612 
   
  
  
       9.78    9.80
      10.11   10.12
   
        -15.22836135 
        -15.21160596 
        -15.22277622 
   
  
  
       9.83    9.84
      10.17   10.18
   
        -17.15610064 
        -17.15293639 
        -17.15504589 
   
  
  
      11.19   11.20
      11.52   11.53
   
        -14.75370222 
        -14.77079612 
        -14.75940019 
   
  
  
       9.92    9.93
      10.24   10.25
   
        -17.40015314 
        -17.37554234 
        -17.39194954 
   
  
  
      10.70   10.71
      11.02   11.03
   
        -16.09064540 
        -16.07096991 
        -16.08408690 
   
  
  
      10.84   10.85
      11.18   11.19
   
        -16.14985916 
        -16.12878562 
        -16.14283465 
   
  
  
      10.82   10.83
      11.15   11.16
   
        -15.94442560 
        -15.91759702 
        -15.93548274 
   
  
  
      10.43   10.44
      10.75   10.76
   
        -15.56557212 
        -15.53403457 
        -15.55505960 
   
  
  
      11.46   11.49
      11.79   11.82
   
        -15.53464816 
        -15.50098230 
        -15.52342621 
   
  
  
      11.83   11.84
      12.16   12.17
   
        -15.65822098 
        -15.62120690 
        -15.64588295 
   
  
  
      10.40   10.40
      10.74   10.74
   
        -15.33497950 
        -15.29460299 
        -15.32152066 
   
  
  
      11.96   11.97
      12.29   12.30
   
        -26.63651107 
        -26.56965134 
        -26.61422449 
   
  
  
       8.83    8.84
       9.16    9.21
   
        -23.65517205 
        -23.61444240 
        -23.64159550 
   
  
  
       9.41    9.42
       9.73    9.75
   
        -21.07770258 
        -21.05003725 
        -21.06848081 
   
  
  
       9.10    9.11
       9.42    9.43
   
        -19.42015757 
        -19.39992535 
        -19.41341350 
   
  
  
       8.79    8.83
       9.12    9.15
   
        -19.41898797 
        -19.39852888 
        -19.41216827 
   
  
  
       8.97    8.99
       9.29    9.30
   
        -34.61699653 
        -34.65492127 
        -34.62963811 
   
  
  
       8.75    8.76
       9.06    9.07
   
        -36.66174413 
        -36.67164937 
        -36.66504588 
   
  
  
       8.41    8.41
       8.72    8.73
   
        -36.45056718 
        -36.45347168 
        -36.45153534 
   
  
  
       9.05    9.06
       9.37    9.38
   
        -36.27779047 
        -36.28021406 
        -36.27859834 
   
  
  
       7.99    8.00
       8.30    8.31
   
        -36.42564756 
        -36.42664887 
        -36.42598133 
   
  
  
       6.92    6.93
       7.24    7.25
   
        -32.13518137 
        -32.13308020 
        -32.13448098 
   
  
  
       7.67    7.68
       7.98    7.98
   
        -32.83356258 
        -32.82523043 
        -32.83078520 
   
  
  
       7.71    7.72
       8.03    8.04
   
        -31.55027576 
        -31.58909336 
        -31.56321496 
   
  
  
       7.77    7.78
       8.08    8.09
   
        -31.04038454 
        -31.03298232 
        -31.03791713 
   
  
  
       7.86    7.87
       8.19    8.20
   
        -28.43849649 
        -28.49904181 
        -28.45867826 
   
  
  
       7.45    7.45
       7.76    7.76
   
        -12.66764828 
        -12.64164354 
        -12.65898003 
   
  
  
       7.42    7.42
       7.74    7.75
   
         -4.06340194 
         -4.06761314 
         -4.06480568 
   
  
  
       8.25    8.27
       8.56    8.58
   
         -5.34341317 
         -5.36655063 
         -5.35112566 
   
  
  
       8.39    8.40
       8.72    8.72
   
         -4.54294831 
         -4.59593442 
         -4.56061035 
   
  
  
       8.66    8.66
       8.97    8.98
   
         -4.20885547 
         -4.25568707 
         -4.22446600 
   
  
  
       7.17    7.17
       7.48    7.49
   
        -34.86301438 
        -34.80470487 
        -34.84357788 
   
  
  
       8.57    8.58
       8.88    8.89
   
        -23.42600811 
        -23.34200386 
        -23.39800669 
   
  
  
      10.73   10.74
      11.04   11.05
   
       -731.52540193 
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