vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 06 12 
  19:59:01 
 
 
  optical spectra, two B(C)3, Si22B2C10N8O30H33 modify from 513/605
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        0.77000000      0.73000000      1.11000000      0.75000000      0.82000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           10.16000000       0.00000000       0.00000000 
            0.00000000      10.16000000       0.00000000 
            0.00000000       0.00000000      10.16000000 
    
       1048.77209600 
    
            0.09842520       0.00000000       0.00000000 
            0.00000000       0.09842520       0.00000000 
            0.00000000       0.00000000       0.09842520 
    
   
   
           0.50617228       0.64762792       0.84369286 
           0.83583797       0.53321786       0.79968929 
           0.51185978       0.41937649       0.69873121 
           0.86568041       0.04903905       0.32120978 
           0.63037505       0.63615690       0.60123505 
           0.12499263       0.38268419       0.02522191 
           0.88972519       0.02449839       0.75076826 
           0.15389418       0.45431564       0.38910214 
           0.41835921       0.49428105       0.37957287 
           0.29665599       0.29593254       0.53344429 
           0.62471163       0.67425057       0.92247698 
           0.50954426       0.43353093       0.10767229 
           0.27430106       0.10511474       0.34287218 
           0.23526849       0.12622198       0.07808200 
           0.63287839       0.94262078       0.94230729 
           0.35345024       0.30914763       0.92167328 
           0.58926631       0.78928212       0.15026894 
           0.42087797       0.03520494       0.83133892 
           0.47687347       0.11887242       0.07187772 
           0.82054972       0.75343338       0.30718595 
           0.62067152       0.19826736       0.86361756 
           0.54214448       0.14366578       0.62650992 
           0.05619906       0.66028067       0.91202213 
           0.13243854       0.15256091       0.84797807 
           0.70542608       0.89233733       0.48966564 
           0.87435204       0.65505816       0.73888345 
           0.09248897       0.78225536       0.12681160 
           0.74851193       0.29567396       0.65210659 
           0.91198743       0.28273286       0.85131913 
           0.69264424       0.51458995       0.27679673 
           0.48893797       0.78716250       0.39816011 
           0.52210405       0.87459577       0.65706475 
           0.95422489       0.86055060       0.50842276 
           0.34409660       0.87053057       0.19599827 
           0.55848776       0.00827124       0.28578016 
           0.09481440       0.59924711       0.63051757 
           0.98444465       0.37184267       0.60512632 
           0.90684870       0.54546308       0.42421979 
           0.92056730       0.58157645       0.14876347 
           0.95223453       0.09086822       0.02986388 
           0.38160000       0.44764944       0.00932780 
           0.21263668       0.78327261       0.23512891 
           0.66981769       0.80075661       0.00965879 
           0.23466042       0.12844675       0.49983701 
           0.54938230       0.43175988       0.26570506 
           0.54029527       0.07366186       0.93286324 
           0.03378180       0.49939157       0.51553678 
           0.45177059       0.01691046       0.67352262 
           0.21340216       0.23528103       0.96299636 
           0.97160848       0.13393798       0.87305941 
           0.83667925       0.88450135       0.39849980 
           0.57439598       0.14240284       0.19906949 
           0.97416630       0.70321747       0.05065493 
           0.87299393       0.37009968       0.72184431 
           0.60423876       0.26432004       0.71649752 
           0.17168624       0.10055454       0.22068716 
           0.58353620       0.79619170       0.53099956 
           0.00685696       0.95973291       0.62632026 
           0.49497404       0.86428692       0.25611102 
           0.03375676       0.69108876       0.75117699 
           0.83284480       0.59410130       0.28849996 
           0.87157966       0.14566254       0.16451791 
           0.40051120       0.58796510       0.91668339 
           0.84081871       0.80338022       0.01985547 
           0.31741433       0.00762153       0.58056599 
           0.09661589       0.84626627       0.72142709 
           0.56010707       0.26782646       0.30833709 
           0.71559814       0.16468839       0.11274479 
           0.07472759       0.09588216       0.54723441 
           0.23348724       0.45399764       0.08804888 
           0.55434089       0.56607592       0.71571150 
           0.29512241       0.41077960       0.42875165 
           0.32359229       0.65033290       0.93259479 
           0.87133821       0.89984817       0.01558450 
           0.26945577       0.91946259       0.58976357 
           0.13704767       0.88838552       0.80372155 
           0.51657060       0.24357340       0.39544988 
           0.70584168       0.22709597       0.03421380 
           0.02086689       0.18004435       0.56185690 
           0.20704528       0.53181276       0.14464649 
           0.78803196       0.10810082       0.37104904 
           0.07939597       0.43863446       0.94466292 
           0.81113968       0.08357940       0.70611378 
           0.47553926       0.52428056       0.46658142 
           0.95544772       0.07925699       0.37425909 
           0.04662021       0.36061417       0.09602318 
           0.84231187       0.94003044       0.79877576 
           0.38405487       0.58796237       0.33897187 
           0.46947896       0.74329124       0.80956265 
           0.72931766       0.53831571       0.81771715 
           0.26399716       0.64829098       0.23541249 
           0.10213674       0.97364028       0.22249127 
           0.91697236       0.28072216       0.19657861 
           0.16359619       0.81534200       0.36840666 
           0.07621679       0.20636761       0.24828571 
           0.10305545       0.37117703       0.34046832 
           0.24526062       0.33167634       0.62228523 
           0.14952512       0.53631012       0.31949712 
           0.39588590       0.27046044       0.56499330 
           0.41447497       0.40368991       0.74220703 
           0.50073221       0.41018259       0.59145948 
           0.87566082       0.52469651       0.90007038 
           0.72086434       0.67571060       0.64879898 
           0.66552863       0.56754326       0.52552276 
   
  
  
           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 
          56 
          57 
          58 
          59 
          60 
          61 
          62 
          63 
          64 
          65 
          66 
          67 
          68 
          69 
          70 
          71 
          72 
          73 
          74 
          75 
          76 
          77 
          78 
          79 
          80 
          81 
          82 
          83 
          84 
          85 
          86 
          87 
          88 
          89 
          90 
          91 
          92 
          93 
          94 
          95 
          96 
          97 
          98 
          99 
         100 
         101 
         102 
         103 
         104 
  
 
 
  
          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 
          0.50000000       0.00000000       0.00000000 
          0.00000000       0.50000000       0.00000000 
          0.00000000       0.00000000       0.50000000 
          0.50000000       0.50000000       0.00000000 
          0.00000000       0.50000000       0.50000000 
          0.50000000       0.00000000       0.50000000 
          0.50000000       0.50000000       0.50000000 
  
  
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
  
 
 
  
   optical spectra, two B(C)3, Si22B2C10N8O
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
      246
       -1
       -1
       386.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000     -0.00050000     -0.00050000     -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      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  
           0.00000000
           0.00000001
           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
   
  
  
       50
       50
       50
      100
      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
         0.77000000      0.73000000      1.11000000      0.75000000      0.82000000      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
  
  
        1
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        12.01100000     16.00000000     28.08500000     14.00100000     10.81100000      1.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      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
         6.05060825
         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  
  
 
 
       104 
         6 
  
   ion
   element
   atomtype
   
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    N    4
    N    4
    N    4
    N    4
    N    4
    N    4
    N    4
    N    4
    B    5
    B    5
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      10C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      30O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
      22Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       8N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
       2B      10.81100000      3.00000000  PAW_PBE B 06Sep2000                   
      32H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          10.16000000       0.00000000       0.00000000 
           0.00000000      10.16000000       0.00000000 
           0.00000000       0.00000000      10.16000000 
   
      1048.77209600 
   
           0.09842520       0.00000000       0.00000000 
           0.00000000       0.09842520       0.00000000 
           0.00000000       0.00000000       0.09842520 
   
  
  
          0.50617228       0.64762792       0.84369286 
          0.83583797       0.53321786       0.79968929 
          0.51185978       0.41937649       0.69873121 
          0.86568041       0.04903905       0.32120978 
          0.63037505       0.63615690       0.60123505 
          0.12499263       0.38268419       0.02522191 
          0.88972519       0.02449839       0.75076826 
          0.15389418       0.45431564       0.38910214 
          0.41835921       0.49428105       0.37957287 
          0.29665599       0.29593254       0.53344429 
          0.62471163       0.67425057       0.92247698 
          0.50954426       0.43353093       0.10767229 
          0.27430106       0.10511474       0.34287218 
          0.23526849       0.12622198       0.07808200 
          0.63287839       0.94262078       0.94230729 
          0.35345024       0.30914763       0.92167328 
          0.58926631       0.78928212       0.15026894 
          0.42087797       0.03520494       0.83133892 
          0.47687347       0.11887242       0.07187772 
          0.82054972       0.75343338       0.30718595 
          0.62067152       0.19826736       0.86361756 
          0.54214448       0.14366578       0.62650992 
          0.05619906       0.66028067       0.91202213 
          0.13243854       0.15256091       0.84797807 
          0.70542608       0.89233733       0.48966564 
          0.87435204       0.65505816       0.73888345 
          0.09248897       0.78225536       0.12681160 
          0.74851193       0.29567396       0.65210659 
          0.91198743       0.28273286       0.85131913 
          0.69264424       0.51458995       0.27679673 
          0.48893797       0.78716250       0.39816011 
          0.52210405       0.87459577       0.65706475 
          0.95422489       0.86055060       0.50842276 
          0.34409660       0.87053057       0.19599827 
          0.55848776       0.00827124       0.28578016 
          0.09481440       0.59924711       0.63051757 
          0.98444465       0.37184267       0.60512632 
          0.90684870       0.54546308       0.42421979 
          0.92056730       0.58157645       0.14876347 
          0.95223453       0.09086822       0.02986388 
          0.38160000       0.44764944       0.00932780 
          0.21263668       0.78327261       0.23512891 
          0.66981769       0.80075661       0.00965879 
          0.23466042       0.12844675       0.49983701 
          0.54938230       0.43175988       0.26570506 
          0.54029527       0.07366186       0.93286324 
          0.03378180       0.49939157       0.51553678 
          0.45177059       0.01691046       0.67352262 
          0.21340216       0.23528103       0.96299636 
          0.97160848       0.13393798       0.87305941 
          0.83667925       0.88450135       0.39849980 
          0.57439598       0.14240284       0.19906949 
          0.97416630       0.70321747       0.05065493 
          0.87299393       0.37009968       0.72184431 
          0.60423876       0.26432004       0.71649752 
          0.17168624       0.10055454       0.22068716 
          0.58353620       0.79619170       0.53099956 
          0.00685696       0.95973291       0.62632026 
          0.49497404       0.86428692       0.25611102 
          0.03375676       0.69108876       0.75117699 
          0.83284480       0.59410130       0.28849996 
          0.87157966       0.14566254       0.16451791 
          0.40051120       0.58796510       0.91668339 
          0.84081871       0.80338022       0.01985547 
          0.31741433       0.00762153       0.58056599 
          0.09661589       0.84626627       0.72142709 
          0.56010707       0.26782646       0.30833709 
          0.71559814       0.16468839       0.11274479 
          0.07472759       0.09588216       0.54723441 
          0.23348724       0.45399764       0.08804888 
          0.55434089       0.56607592       0.71571150 
          0.29512241       0.41077960       0.42875165 
          0.32359229       0.65033290       0.93259479 
          0.87133821       0.89984817       0.01558450 
          0.26945577       0.91946259       0.58976357 
          0.13704767       0.88838552       0.80372155 
          0.51657060       0.24357340       0.39544988 
          0.70584168       0.22709597       0.03421380 
          0.02086689       0.18004435       0.56185690 
          0.20704528       0.53181276       0.14464649 
          0.78803196       0.10810082       0.37104904 
          0.07939597       0.43863446       0.94466292 
          0.81113968       0.08357940       0.70611378 
          0.47553926       0.52428056       0.46658142 
          0.95544772       0.07925699       0.37425909 
          0.04662021       0.36061417       0.09602318 
          0.84231187       0.94003044       0.79877576 
          0.38405487       0.58796237       0.33897187 
          0.46947896       0.74329124       0.80956265 
          0.72931766       0.53831571       0.81771715 
          0.26399716       0.64829098       0.23541249 
          0.10213674       0.97364028       0.22249127 
          0.91697236       0.28072216       0.19657861 
          0.16359619       0.81534200       0.36840666 
          0.07621679       0.20636761       0.24828571 
          0.10305545       0.37117703       0.34046832 
          0.24526062       0.33167634       0.62228523 
          0.14952512       0.53631012       0.31949712 
          0.39588590       0.27046044       0.56499330 
          0.41447497       0.40368991       0.74220703 
          0.50073221       0.41018259       0.59145948 
          0.87566082       0.52469651       0.90007038 
          0.72086434       0.67571060       0.64879898 
          0.66552863       0.56754326       0.52552276 
  
 
 
  
      19.34   19.39
      19.55   19.60
   
        508.46055075 
     -11797.09224726 
      -7107.95928014 
       1030.16190141 
      15215.17882390 
     -14895.88212374 
         -0.00571622 
       -369.10235280 
      19364.06739911 
       1947.82695500 
       1947.83267122 
       1947.82886041 
   
  
  
      22.05   22.05
      22.05   22.05
   
       -560.92166955 
       -560.94664826 
       -560.92999579 
   
  
  
      21.84   21.84
      21.85   21.84
   
       -756.70871451 
       -756.73165063 
       -756.71635989 
   
  
  
      22.58   22.58
      22.59   22.58
   
       -760.76190027 
       -760.78374465 
       -760.76918173 
   
  
  
      21.39   21.39
      21.54   21.54
   
       -760.87010022 
       -760.89190560 
       -760.87736868 
   
  
  
      20.41   20.40
      20.76   20.75
   
       -681.18928759 
       -681.21633310 
       -681.19830276 
   
  
  
      23.21   23.21
      23.57   23.56
   
       -678.50297146 
       -678.53281000 
       -678.51291764 
   
  
  
      21.94   21.93
      22.29   22.29
   
       -677.88305014 
       -677.91025827 
       -677.89211952 
   
  
  
      21.47   21.47
      21.83   21.83
   
       -677.84443723 
       -677.87097905 
       -677.85328450