vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 07 12 
  17:58:39 
 
 
  Relax atom position only : NH2-Si + H-Si on  (Si3N4H2)6 surface (No dangling bond)
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     200
       2
       2
        0.00001000
       -0.02000000
     800
       2
       1
      400.00000000
        0.75000000      1.11000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
            7.61003000       0.00000000       0.00000000 
           -3.80501500       6.59047930       0.00000000 
            0.00000000       0.00000000      21.72499000 
    
       1089.58961266 
    
            0.13140553       0.07586702       0.00000000 
            0.00000000       0.15173403       0.00000000 
            0.00000000       0.00000000       0.04602994 
    
   
   
           0.70218011       0.02023151       0.63028627 
           0.96576190       0.67661226       0.63250278 
           0.32725076       0.31052926       0.63038130 
           0.29722823       0.97720218       0.29636492 
           0.02247595       0.31977864       0.29637453 
           0.67979551       0.70226633       0.29640551 
           0.70386629       0.03559111       0.49762102 
           0.96096704       0.66824787       0.49822842 
           0.33282945       0.29766480       0.49758812 
           0.29559065       0.96434494       0.42883445 
           0.03558590       0.33117868       0.42883807 
           0.66874316       0.70432895       0.42887672 
           0.69844034       0.03356627       0.36301316 
           0.96622592       0.66467353       0.36300932 
           0.33515284       0.30137883       0.36297338 
           0.29067812       0.96437497       0.56501785 
           0.03408548       0.33427637       0.56333256 
           0.65991826       0.69552260       0.56207248 
           0.33325785       0.66652576       0.35467389 
           0.66370150       0.33067153       0.57204869 
           0.33222063       0.66862043       0.49814157 
           0.66666489       0.33329838       0.42986268 
           0.32101819       0.66555969       0.64592006 
           0.66656843       0.33308966       0.28630381 
           0.98249063       0.30305937       0.70761408 
           0.55615994       0.76813016       0.61842804 
           0.22719317       0.85220076       0.64118274 
           0.14957281       0.39293022       0.63795820 
           0.40721679       0.23761095       0.29417042 
           0.76203919       0.16922510       0.29418522 
           0.83038872       0.59241565       0.29421095 
           0.59259247       0.77340163       0.49435243 
           0.22383541       0.82402945       0.49771148 
           0.17761064       0.40480778       0.49684852 
           0.40497291       0.22726202       0.42984917 
           0.77267457       0.17763396       0.42986518 
           0.82230137       0.59497191       0.42988003 
           0.59546490       0.77208061       0.36076182 
           0.22769432       0.82317092       0.36074785 
           0.17664155       0.40433268       0.36073086 
           0.40028091       0.22554571       0.56629378 
           0.77558868       0.18067330       0.56512497 
           0.82125115       0.59300091       0.56663572 
           0.65788613       0.07540461       0.66659200 
           0.90366394       0.58045854       0.66920252 
           0.38675168       0.29232771       0.67059954 
           0.30091584       0.90624150       0.25695247 
           0.09329128       0.39447484       0.25695244 
           0.60416100       0.69726454       0.25708470 
           0.33461506       0.30646578       0.24075938 
           0.69322591       0.02767308       0.24081106 
           0.97189573       0.66507681       0.24082179 
           0.88361711       0.36853413       0.70693248 
           0.89093730       0.14271285       0.70745934 
           0.27910491       0.98991956       0.69169916 
   
  
  
           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 
          37 
          38 
          39 
          40 
          41 
          42 
          43 
          44 
          45 
          46 
          47 
          48 
          49 
          50 
          51 
          52 
          53 
          54 
          55 
  
 
 
  
          2        2        1 
         0.00000000       0.00000000       0.00000000 
         0.50000000      -0.00000000       0.00000000 
         0.00000000       0.50000000       0.00000000 
         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.50000000      -0.00000000       0.00000000 
          0.00000000       0.50000000       0.00000000 
          0.50000000       0.50000000       0.00000000 
  
  
          0.25000000 
          0.25000000 
          0.25000000 
          0.25000000 
  
 
 
  
   Relax atom position only : NH2-Si + H-Si
    F  
  
  
   normal
       400.00000000
       627.11200000
         0.00001000
       38
       11
      132
       -1
       -1
       209.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         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      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  
   
   
       200
        -5
         2
        400.00000000
    
      T  
      F  
           0.00100000
           0.00000002
           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
   
  
  
       40
       40
      108
       80
       80
      216
    F  
  
  
      800
        2
        0
        2
         0.00000000
        -0.02000000
        1
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
      800
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         0.75000000      1.11000000      0.32000000
      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  
        14.00100000     28.08500000      1.00000000
         0.00000000      0.00000000      0.00000000
         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
        11.88643214
         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  
  
 
 
        55 
         3 
  
   ion
   element
   atomtype
   
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    N    1
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      25N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
      18Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
      12H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
           7.61003000       0.00000000       0.00000000 
          -3.80501500       6.59047930       0.00000000 
           0.00000000       0.00000000      21.72499000 
   
      1089.58961266 
   
           0.13140553       0.07586702       0.00000000 
           0.00000000       0.15173403       0.00000000 
           0.00000000       0.00000000       0.04602994 
   
  
  
          0.70218011       0.02023151       0.63028627 
          0.96576190       0.67661226       0.63250278 
          0.32725076       0.31052926       0.63038130 
          0.29722823       0.97720218       0.29636492 
          0.02247595       0.31977864       0.29637453 
          0.67979551       0.70226633       0.29640551 
          0.70386629       0.03559111       0.49762102 
          0.96096704       0.66824787       0.49822842 
          0.33282945       0.29766480       0.49758812 
          0.29559065       0.96434494       0.42883445 
          0.03558590       0.33117868       0.42883807 
          0.66874316       0.70432895       0.42887672 
          0.69844034       0.03356627       0.36301316 
          0.96622592       0.66467353       0.36300932 
          0.33515284       0.30137883       0.36297338 
          0.29067812       0.96437497       0.56501785 
          0.03408548       0.33427637       0.56333256 
          0.65991826       0.69552260       0.56207248 
          0.33325785       0.66652576       0.35467389 
          0.66370150       0.33067153       0.57204869 
          0.33222063       0.66862043       0.49814157 
          0.66666489       0.33329838       0.42986268 
          0.32101819       0.66555969       0.64592006 
          0.66656843       0.33308966       0.28630381 
          0.98249063       0.30305937       0.70761408 
          0.55615994       0.76813016       0.61842804 
          0.22719317       0.85220076       0.64118274 
          0.14957281       0.39293022       0.63795820 
          0.40721679       0.23761095       0.29417042 
          0.76203919       0.16922510       0.29418522 
          0.83038872       0.59241565       0.29421095 
          0.59259247       0.77340163       0.49435243 
          0.22383541       0.82402945       0.49771148 
          0.17761064       0.40480778       0.49684852 
          0.40497291       0.22726202       0.42984917 
          0.77267457       0.17763396       0.42986518 
          0.82230137       0.59497191       0.42988003 
          0.59546490       0.77208061       0.36076182 
          0.22769432       0.82317092       0.36074785 
          0.17664155       0.40433268       0.36073086 
          0.40028091       0.22554571       0.56629378 
          0.77558868       0.18067330       0.56512497 
          0.82125115       0.59300091       0.56663572 
          0.65788613       0.07540461       0.66659200 
          0.90366394       0.58045854       0.66920252 
          0.38675168       0.29232771       0.67059954 
          0.30091584       0.90624150       0.25695247 
          0.09329128       0.39447484       0.25695244 
          0.60416100       0.69726454       0.25708470 
          0.33461506       0.30646578       0.24075938 
          0.69322591       0.02767308       0.24081106 
          0.97189573       0.66507681       0.24082179 
          0.88361711       0.36853413       0.70693248 
          0.89093730       0.14271285       0.70745934 
          0.27910491       0.98991956       0.69169916 
  
  
     T  T  T 
     T  T  T 
     T  T  T 
     F  F  F 
     F  F  F 
     F  F  F 
     T  T  T 
     T  T  T 
     T  T  T 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     T  T  T 
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     F  F  F 
     F  F  F 
     F  F  F 
     T  T  T 
     T  T  T 
     T  T  T 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     T  T  T 
     T  T  T 
     T  T  T 
  
  
         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
       2.24    2.27
       2.40    2.43
   
        138.00116113 
      36671.10451525 
     -44230.71960654 
        371.65813025 
       6735.15501260 
      -6448.35707545 
          0.00511208 
       -412.82408809 
       8616.80208444 
       1440.82524567 
       1440.82013359 
       1440.82354165 
   
  
  
       2.73    2.76
       2.73    2.76
   
       -210.61255982 
       -210.59187830 
       -210.60566598 
   
  
  
       2.49    2.52
       2.49    2.52
   
       -433.72267501 
       -433.70550364 
       -433.71695122 
   
  
  
       2.70    2.72
       2.70    2.72
   
       -442.45979390 
       -442.44279254 
       -442.45412678 
   
  
  
       2.54    2.57
       2.59    2.63
   
       -442.72032449 
       -442.70438742 
       -442.71501213 
   
  
  
       2.40    2.43
       2.61    2.64
   
       -388.99669904 
       -388.97243014 
       -388.98860941 
   
  
  
       2.60    2.62
       2.80    2.83
   
       -388.02661327 
       -388.00743095 
       -388.02021916 
   
  
  
       2.46    2.49
       2.66    2.69
   
       -387.53756564 
       -387.52118807 
       -387.53210645 
   
  
  
       2.45    2.48
       2.65    2.69
   
       -387.41860134 
       -387.40474431 
       -387.41398233 
   
  
  
       2.61    2.64
       2.81    2.85
   
       -387.41756175 
       -387.40369790 
       -387.41294047 
   
  
  
       2.45    2.48
       2.65    2.68
   
       -387.41515694 
       -387.40179262 
       -387.41070217 
   
  
  
       2.53    2.55
       2.73    2.76
   
       -387.41501761 
       -387.40198666 
       -387.41067396 
   
  
  
       2.46    2.49
       2.67    2.69
   
       -387.41563119 
       -387.40317969 
       -387.41148069 
   
  
  
       2.42    2.44
       2.63    2.66
   
       -387.41672104 
       -387.40444901 
       -387.41263037 
   
  
  
       2.38    2.41
       2.62    2.65
   
       -387.41752330 
       -387.40528128 
       -387.41344263 
   
  
  
       2.37    2.40
       2.59    2.62
   
       -387.41828320 
       -387.40589495 
       -387.41415378