vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 03 12 
  21:50:07 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.45000000      0.75000000      0.32000000      1.11000000      0.73000000      0.77000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
            8.99652000       0.00000000       0.00000000 
            0.00000000       8.99652000       0.00000000 
            0.00000000       0.00000000      27.72300000 
    
       2243.82676702 
    
            0.11115409       0.00000000       0.00000000 
            0.00000000       0.11115409       0.00000000 
            0.00000000       0.00000000       0.03607113 
    
   
   
           0.07700816       0.07148152       0.28242832 
           0.24456101       0.23937272       0.51287321 
           0.07696513       0.07147588       0.43635449 
           0.24367483       0.23814819       0.35891716 
           0.07823727       0.07168010       0.59659963 
           0.24367483       0.23814819       0.20593949 
           0.07700816       0.40481486       0.28242832 
           0.24379563       0.56985764       0.51309713 
           0.07722043       0.40480170       0.43629027 
           0.24367483       0.57148152       0.35891716 
           0.07797662       0.40478901       0.59642475 
           0.24367483       0.57148152       0.20593949 
           0.07700816       0.73814819       0.28242832 
           0.24330644       0.90363191       0.51257957 
           0.07715551       0.73800030       0.43609004 
           0.24367483       0.90481486       0.35891716 
           0.07686612       0.73933455       0.59740755 
           0.24367483       0.90481486       0.20593949 
           0.41034150       0.07148152       0.28242832 
           0.57565713       0.23760552       0.51242839 
           0.40995286       0.07165652       0.43646956 
           0.57700816       0.23814819       0.35891716 
           0.41231809       0.07121181       0.59373225 
           0.57700816       0.23814819       0.20593949 
           0.41034150       0.40481486       0.28242832 
           0.57563264       0.57028070       0.51291499 
           0.40998424       0.40491132       0.43572292 
           0.57700816       0.57148152       0.35891716 
           0.41530680       0.38998955       0.60658479 
           0.57700816       0.57148152       0.20593949 
           0.41034150       0.73814819       0.28242832 
           0.57878174       0.90441272       0.51242716 
           0.41082332       0.73766172       0.43643101 
           0.57700816       0.90481486       0.35891716 
           0.41022263       0.73531823       0.59534425 
           0.57700816       0.90481486       0.20593949 
           0.74367483       0.07148152       0.28242832 
           0.91087274       0.23790967       0.51272489 
           0.74456150       0.07093105       0.43617285 
           0.91034150       0.23814819       0.35891716 
           0.74423297       0.06932769       0.59584236 
           0.91034150       0.23814819       0.20593949 
           0.74367483       0.40481486       0.28242832 
           0.91072702       0.57302463       0.51267808 
           0.74300671       0.40459467       0.43664216 
           0.91034150       0.57148152       0.35891716 
           0.74122320       0.40509440       0.59362017 
           0.91034150       0.57148152       0.20593949 
           0.74367483       0.73814819       0.28242832 
           0.91098475       0.90435262       0.51245431 
           0.74380337       0.73800530       0.43608760 
           0.91034150       0.90481486       0.35891716 
           0.74602751       0.73764706       0.59688573 
           0.91034150       0.90481486       0.20593949 
           0.07700816       0.07148152       0.20593949 
           0.24439883       0.23983713       0.58819336 
           0.07700816       0.07148152       0.35891716 
           0.24353973       0.23811132       0.43531582 
           0.07756651       0.07144460       0.51346719 
           0.24367483       0.23814819       0.28242832 
           0.07700816       0.40481486       0.20593949 
           0.24187990       0.57253538       0.58786060 
           0.07700816       0.40481486       0.35891716 
           0.24361644       0.57141060       0.43533334 
           0.07685220       0.40478639       0.51337558 
           0.24367483       0.57148152       0.28242832 
           0.07700816       0.73814819       0.20593949 
           0.24461061       0.90430943       0.58838673 
           0.07700816       0.73814819       0.35891716 
           0.24372722       0.90457417       0.43528378 
           0.07724859       0.73782515       0.51319654 
           0.24367483       0.90481486       0.28242832 
           0.41034150       0.07148152       0.20593949 
           0.57663828       0.23483445       0.58680210 
           0.41034150       0.07148152       0.35891716 
           0.57700280       0.23792415       0.43514521 
           0.41029382       0.07055295       0.51314636 
           0.57700816       0.23814819       0.28242832 
           0.41034150       0.40481486       0.20593949 
           0.57672164       0.57105793       0.58825933 
           0.41034150       0.40481486       0.35891716 
           0.57702286       0.57132207       0.43527106 
           0.41022111       0.40450433       0.51246745 
           0.57700816       0.57148152       0.28242832 
           0.41034150       0.73814819       0.20593949 
           0.57920032       0.90497763       0.58771633 
           0.41034150       0.73814819       0.35891716 
           0.57718271       0.90461832       0.43519739 
           0.41042863       0.73782135       0.51333748 
           0.57700816       0.90481486       0.28242832 
           0.74367483       0.07148152       0.20593949 
           0.91022914       0.23801249       0.58861236 
           0.74367483       0.07148152       0.35891716 
           0.91042902       0.23800010       0.43529743 
           0.74421382       0.07122017       0.51317283 
           0.91034150       0.23814819       0.28242832 
           0.74367483       0.40481486       0.20593949 
           0.90916616       0.57203123       0.58731960 
           0.74367483       0.40481486       0.35891716 
           0.91043127       0.57133706       0.43524464 
           0.74367729       0.40457971       0.51326813 
           0.91034150       0.57148152       0.28242832 
           0.74367483       0.73814819       0.20593949 
           0.91168463       0.90358880       0.58772558 
           0.74367483       0.73814819       0.35891716 
           0.91060255       0.90456281       0.43524031 
           0.74386991       0.73774496       0.51319706 
           0.91034150       0.90481486       0.28242832 
           0.08120889       0.07520819       0.66607642 
           0.05900741       0.40558010       0.66610938 
           0.08689208       0.74210999       0.66673588 
           0.41548669       0.09446149       0.66398101 
           0.38985512       0.42038033       0.67392344 
           0.41682752       0.74594772       0.66538898 
           0.74734200       0.06336287       0.66595343 
           0.71280285       0.39202564       0.66392782 
           0.74920254       0.72143608       0.66581222 
           0.08160378       0.17325653       0.68487717 
           0.08899033       0.97922351       0.68582567 
           0.95783608       0.40209386       0.68023675 
           0.11616173       0.47356822       0.68345028 
           0.18948873       0.73110283       0.68251581 
           0.00346111       0.72391177       0.68726102 
           0.31474311       0.09254715       0.68058662 
           0.49751441       0.13149709       0.68305860 
           0.32719570       0.35678544       0.68791059 
           0.36455095       0.53171642       0.72722505 
           0.40483518       0.84986291       0.67956490 
           0.49056507       0.69948648       0.67942139 
           0.68377791       0.99902720       0.68469938 
           0.85162545       0.06741558       0.68039142 
           0.73616152       0.28804385       0.67721294 
           0.63614274       0.43609481       0.67870802 
           0.74104158       0.78749549       0.68644865 
           0.77952629       0.63201605       0.68351365 
           0.45527131       0.97185407       0.82427256 
           0.32665531       0.63681777       0.80132771 
           0.72691716       0.62023516       0.80400668 
           0.24735659       0.58625584       0.93548324 
           0.13085551       0.53905619       0.92001006 
           0.19381651       0.63867234       0.90240570 
           0.67347210       0.39848767       0.84240924 
           0.55700156       0.44087053       0.79924022 
           0.58280571       0.30211242       0.83618844 
           0.62949865       0.43232117       0.92041343 
           0.55625521       0.30983535       0.91244666 
           0.46444011       0.44262914       0.92300858 
           0.48130105       0.47213819       0.85535776 
           0.48476804       0.61986251       0.85208250 
           0.33256115       0.50615611       0.88628803 
           0.42564251       0.64400623       0.81786861 
           0.22270948       0.56293685       0.91039386 
           0.58449309       0.39675416       0.82982147 
           0.53912009       0.40838803       0.90704640 
   
  
  
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         149 
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         151 
         152 
         153 
         154 
  
 
 
  
          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 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
      615
       -1
       -1
      1025.00000000
        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      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  
   
   
        60
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000000
           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
   
  
  
       48
       48
      140
       96
       96
      280
    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
         1.45000000      0.75000000      0.32000000      1.11000000      0.73000000      0.77000000
      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
  
  
        3
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        47.88000000     14.00100000      1.00000000     28.08500000     16.00000000     12.01100000
         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
         8.74218221
         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
       60
        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  
  
 
 
       154 
         6 
  
   ion
   element
   atomtype
   
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    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
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    Si   4
    O    5
    O    5
    C    6
    C    6
    C    6
    C    6
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      54Ti     47.88000000     12.00000000  PAW_PBE Ti_sv 26Sep2005               
      63N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
      30H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       1Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       2O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       4C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
   
  
 
 
  
   
           8.99652000       0.00000000       0.00000000 
           0.00000000       8.99652000       0.00000000 
           0.00000000       0.00000000      27.72300000 
   
      2243.82676702 
   
           0.11115409       0.00000000       0.00000000 
           0.00000000       0.11115409       0.00000000 
           0.00000000       0.00000000       0.03607113 
   
  
  
          0.07700816       0.07148152       0.28242832 
          0.24456101       0.23937272       0.51287321 
          0.07696513       0.07147588       0.43635449 
          0.24367483       0.23814819       0.35891716 
          0.07823727       0.07168010       0.59659963 
          0.24367483       0.23814819       0.20593949 
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          0.24379563       0.56985764       0.51309713 
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         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
   
   
   
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       1660.85169841 
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