vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 07 01 
  00:47:39 
 
 
  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      0.73000000      1.11000000      0.75000000      0.77000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
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         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
     1101
       -1
       -1
      1835.00000000
        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  
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      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      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
   
  
  
       70
       70
      126
      140
      140
      252
    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      0.73000000      1.11000000      0.75000000      0.77000000      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
  
  
        3
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        47.88000000     16.00000000     28.08500000     14.00100000     12.01100000      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
        11.11171760
         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  
  
 
 
       256 
         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
    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
    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
    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
    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
    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
    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
    O    2
    O    2
    O    2
    Si   3
    N    4
    C    5
    C    5
    C    5
    C    5
    C    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
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      72Ti     47.88000000     12.00000000  PAW_PBE Ti_sv 26Sep2005               
     153O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       1Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       1N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
       5C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      24H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          13.83534000       0.00000000       0.00000000 
           0.00000000      13.83534000       0.00000000 
           0.00000000       0.00000000      24.76796000 
   
      4740.99950739 
   
           0.07227867       0.00000000       0.00000000 
           0.00000000       0.07227867       0.00000000 
           0.00000000       0.00000000       0.04037474 
   
  
  
          0.01236517       0.16810445       0.58511167 
          0.17803547       0.33458154       0.27209488 
          0.01293721       0.16618800       0.45737147 
          0.17803547       0.33458154       0.39087697 
          0.01136880       0.16791487       0.33148593 
          0.17531256       0.33226031       0.51186424 
          0.01136880       0.16791487       0.21270384 
          0.18522340       0.33686247       0.63119994 
          0.01508274       0.50655287       0.58332820 
          0.17803547       0.66791487       0.27209488 
          0.01042315       0.49965187       0.45707476 
          0.17803547       0.66791487       0.39087697 
          0.01136880       0.50124821       0.33148593 
          0.17657209       0.66628921       0.51045269 
          0.01136880       0.50124821       0.21270384 
          0.18414070       0.67938844       0.62901919 
          0.00460541       0.83145299       0.58279464 
          0.17803547       0.00124821       0.27209488 
          0.01329054       0.83637741       0.45705760 
          0.17803547       0.00124821       0.39087697 
          0.01136880       0.83458154       0.33148593 
          0.18055337       0.00211193       0.51164892 
          0.01136880       0.83458154       0.21270384 
          0.16309688       0.98986910       0.63158368 
          0.34026809       0.16026022       0.58385729 
          0.51136880       0.33458154       0.27209488 
          0.34459076       0.16836317       0.45746600 
          0.51136880       0.33458154       0.39087697 
          0.34470213       0.16791487       0.33148593 
          0.51055073       0.33445152       0.51057112 
          0.34470213       0.16791487       0.21270384 
          0.49679295       0.32413286       0.63109092 
          0.34380166       0.50178783       0.58635014 
          0.51136880       0.66791487       0.27209488 
          0.34309956       0.49984714       0.45841440 
          0.51136880       0.66791487       0.39087697 
          0.34470213       0.50124821       0.33148593 
          0.51225376       0.66840186       0.50925796 
          0.34470213       0.50124821       0.21270384 
          0.50651939       0.67169649       0.62790208 
          0.34730061       0.84263275       0.58312858 
          0.51136880       0.00124821       0.27209488 
          0.34463190       0.83211844       0.45709644 
          0.51136880       0.00124821       0.39087697 
          0.34470213       0.83458154       0.33148593 
          0.50926077       0.99858533       0.51092224 
          0.34470213       0.83458154       0.21270384 
          0.52398410       0.01434674       0.63012531 
          0.68339924       0.17495939       0.58203133 
          0.84470213       0.33458154       0.27209488 
          0.67607936       0.16599737       0.45675751 
          0.84470213       0.33458154       0.39087697 
          0.67803547       0.16791487       0.33148593 
          0.84488778       0.33036180       0.50984362 
          0.67803547       0.16791487       0.21270384 
          0.85702637       0.34503339       0.62869575 
          0.67562356       0.48836625       0.57822175 
          0.84470213       0.66791487       0.27209488 
          0.67828474       0.50301916       0.45584835 
          0.84470213       0.66791487       0.39087697 
          0.67803547       0.50124821       0.33148593 
          0.84718691       0.67028912       0.50995405 
          0.67803547       0.50124821       0.21270384 
          0.83212710       0.65551639       0.62759805 
          0.67740324       0.83425917       0.58595681 
          0.84470213       0.00124821       0.27209488 
          0.68005980       0.83628931       0.45821786 
          0.84470213       0.00124821       0.39087697 
          0.67803547       0.83458154       0.33148593 
          0.84658334       0.00370932       0.51178030 
          0.67803547       0.83458154       0.21270384 
          0.83903084       0.99993461       0.63091794 
          0.11069227       0.27005897       0.57242966 
          0.27206880       0.24054821       0.27209488 
          0.08400213       0.09528154       0.27209488 
          0.24012692       0.06434661       0.57065038 
          0.11208201       0.26814588       0.45204348 
          0.27206880       0.24054821       0.39087697 
          0.08400213       0.09528154       0.39087697 
          0.24321745       0.06664001       0.45176768 
          0.10540213       0.26194821       0.33148593 
          0.27662243       0.23254228       0.51115932 
          0.07675978       0.10097930       0.51174021 
          0.25066880       0.07388154       0.33148593 
          0.10540213       0.26194821       0.21270384 
          0.26851339       0.23023291       0.63108203 
          0.08546602       0.10141386       0.63285804 
          0.25066880       0.07388154       0.21270384 
          0.11663026       0.60280996       0.57119265 
          0.27206880       0.57388154       0.27209488 
          0.08400213       0.42861487       0.27209488 
          0.24650391       0.39958285       0.57334441 
          0.11327590       0.60205298       0.45182578 
          0.27206880       0.57388154       0.39087697 
          0.08400213       0.42861487       0.39087697 
          0.24372997       0.40048424       0.45205719 
          0.10540213       0.59528154       0.33148593 
          0.28025047       0.56837641       0.51238160 
          0.07910506       0.43615272       0.51091192 
          0.25066880       0.40721487       0.33148593 
          0.10540213       0.59528154       0.21270384 
          0.27166250       0.56962632       0.63290476 
          0.07762655       0.42927588       0.62976866 
          0.25066880       0.40721487       0.21270384 
          0.10930564       0.93073947       0.57153166 
          0.27206880       0.90721487       0.27209488 
          0.08400213       0.76194821       0.27209488 
          0.24586387       0.73929503       0.57238699 
          0.11117739       0.93466863       0.45109081 
          0.27206880       0.90721487       0.39087697 
          0.08400213       0.76194821       0.39087697 
          0.24485548       0.73420665       0.45140320 
          0.10540213       0.92861487       0.33148593 
          0.27970334       0.90090386       0.51088072 
          0.07681948       0.76719570       0.51041907 
          0.25066880       0.74054821       0.33148593 
          0.10540213       0.92861487       0.21270384 
          0.28167263       0.91627372       0.62944462 
          0.07253962       0.75692919       0.62931352 
          0.25066880       0.74054821       0.21270384 
          0.44094618       0.26355866       0.57224496 
          0.60540213       0.24054821       0.27209488 
          0.41733547       0.09528154       0.27209488 
          0.58078468       0.07162715       0.57166934 
          0.44386107       0.26771017       0.45117548 
          0.60540213       0.24054821       0.39087697 
          0.41733547       0.09528154       0.39087697 
          0.57815394       0.06738481       0.45113936 
          0.43873547       0.26194821       0.33148593 
          0.61212967       0.23488315       0.51027889 
          0.41018341       0.10054694       0.51092242 
          0.58400213       0.07388154       0.33148593 
          0.43873547       0.26194821       0.21270384 
          0.61705089       0.25215991       0.62676877 
          0.40818666       0.08676043       0.63057974 
          0.58400213       0.07388154       0.21270384 
          0.44631580       0.60231326       0.57452531 
          0.60540213       0.57388154       0.27209488 
          0.41733547       0.42861487       0.27209488 
          0.57095483       0.39946783       0.57079031 
          0.44545085       0.60203780       0.45203665 
          0.60540213       0.57388154       0.39087697 
          0.41733547       0.42861487       0.39087697 
          0.57592422       0.39971493       0.45189746 
          0.43873547       0.59528154       0.33148593 
          0.61039572       0.56547817       0.51034339 
          0.40983258       0.43427300       0.51158863 
          0.58400213       0.40721487       0.33148593 
          0.43873547       0.59528154       0.21270384 
          0.61486545       0.57058989       0.63382510 
          0.41812632       0.43423323       0.63418776 
          0.58400213       0.40721487       0.21270384 
          0.44951158       0.93700516       0.57061094 
          0.60540213       0.90721487       0.27209488 
          0.41733547       0.76194821       0.27209488 
          0.57795395       0.73140069       0.57304112 
          0.44614127       0.93505329       0.45170841 
          0.60540213       0.90721487       0.39087697 
          0.41733547       0.76194821       0.39087697 
          0.57739651       0.73363428       0.45218315 
          0.43873547       0.92861487       0.33148593 
          0.61269529       0.90082165       0.51196493 
          0.41211666       0.76851029       0.51100850 
          0.58400213       0.74054821       0.33148593 
          0.43873547       0.92861487       0.21270384 
          0.60252169       0.89995448       0.63283178 
          0.41772523       0.77127630       0.63168152 
          0.58400213       0.74054821       0.21270384 
          0.78470747       0.26982936       0.56985913 
          0.93873547       0.24054821       0.27209488 
          0.75066880       0.09528154       0.27209488 
          0.91159610       0.06664960       0.57288868 
          0.77931321       0.26881594       0.45137060 
          0.93873547       0.24054821       0.39087697 
          0.75066880       0.09528154       0.39087697 
          0.91113167       0.06691669       0.45212715 
          0.77206880       0.26194821       0.33148593 
          0.94672608       0.23434264       0.51113449 
          0.74578702       0.10299412       0.51058016 
          0.91733547       0.07388154       0.33148593 
          0.77206880       0.26194821       0.21270384 
          0.93926484       0.23734645       0.63235074 
          0.75105817       0.10481611       0.63110957 
          0.91733547       0.07388154       0.21270384 
          0.77715537       0.59650322       0.56973721 
          0.93873547       0.57388154       0.27209488 
          0.75066880       0.42861487       0.27209488 
          0.91185269       0.40600556       0.57046092 
          0.77773042       0.60133102       0.45099173 
          0.93873547       0.57388154       0.39087697 
          0.75066880       0.42861487       0.39087697 
          0.91149261       0.40116300       0.45098890 
          0.77206880       0.59528154       0.33148593 
          0.94643803       0.56870269       0.51029836 
          0.74203922       0.43418172       0.51067754 
          0.91733547       0.40721487       0.33148593 
          0.77206880       0.59528154       0.21270384 
          0.94834096       0.58163476       0.63047722 
          0.74010390       0.42112717       0.62676737 
          0.91733547       0.40721487       0.21270384 
          0.77519806       0.93648500       0.57326240 
          0.93873547       0.90721487       0.27209488 
          0.75066880       0.76194821       0.27209488 
          0.90526376       0.73255729       0.57063927 
          0.77887107       0.93567739       0.45214420 
          0.93873547       0.90721487       0.39087697 
          0.75066880       0.76194821       0.39087697 
          0.91019511       0.73404989       0.45113238 
          0.77206880       0.92861487       0.33148593 
          0.94340437       0.89959082       0.51106712 
          0.74311895       0.76778391       0.51164152 
          0.91733547       0.74054821       0.33148593 
          0.77206880       0.92861487       0.21270384 
          0.94014074       0.90532798       0.63027847 
          0.74961488       0.76430614       0.63381206 
          0.91733547       0.74054821       0.21270384 
          0.49321886       0.65280469       0.70669326 
          0.20090116       0.36560856       0.70352291 
          0.21091764       0.71601517       0.70036818 
          0.13249759       0.93534520       0.69660699 
          0.47615562       0.26632774       0.69634238 
          0.56331333       0.06438988       0.69661234 
          0.87952014       0.39755966       0.69755926 
          0.78467073       0.59283809       0.69174944 
          0.82230736       0.98121828       0.70336457 
          0.43650230       0.69165265       0.80538771 
          0.54742287       0.67141471       0.76124233 
          0.36139482       0.58085774       0.79711509 
          0.48215844       0.70148512       0.87661438 
          0.38252934       0.80690303       0.78164489 
          0.61045948       0.75629615       0.75492290 
          0.60207444       0.58412005       0.77578469 
          0.35184883       0.55966790       0.75482254 
          0.39263017       0.51908758       0.81839029 
          0.28981426       0.59376728       0.81451777 
          0.51507555       0.63414288       0.89115385 
          0.53404637       0.76068398       0.88207813 
          0.42001725       0.71687866       0.90299270 
          0.30960661       0.81427828       0.79886203 
          0.42485404       0.86976836       0.79478142 
          0.37521615       0.80925338       0.73746386 
          0.64604272       0.76743001       0.78908273 
          0.65700270       0.74272189       0.72565790 
          0.57386938       0.81933423       0.74550673 
          0.55663364       0.52137120       0.77364887 
          0.66421314       0.57261331       0.74065979 
          0.62929120       0.59145087       0.81168980 
          0.64988545       0.57493934       0.66755624 
          0.17234863       0.42401919       0.71526086 
          0.26770477       0.68510019       0.71503348 
          0.15623845       0.87063570       0.70607023 
          0.50392922       0.20228244       0.70467994 
          0.63140205       0.05729057       0.70575018 
          0.94239260       0.38385386       0.71315659 
          0.81717597       0.53026406       0.69912383 
          0.86992669       0.94049910       0.72088587 
  
  
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         -3.00000000       0.00000000       0.00010000       0.00010000