vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 06 26 
  23:54:48 
 
 
  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      0.77000000      0.32000000      0.99000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
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       4740.99950739 
    
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           0.67001300       0.83199669       0.21372238 
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           0.40931300       0.09269669       0.27311342 
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           0.59737966       0.23796336       0.39189551 
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           0.57000191       0.06394626       0.45411200 
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           0.60485426       0.22961399       0.51456546 
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           0.43071300       0.25936336       0.21372238 
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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
     1062
       -1
       -1
      1767.00000000
        0
        0
        0
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         1
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     T  
     T  
   
   
     T  
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      -100
         2
     F  
   
   
         0
         2
         1
   
   
         1
     F  
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         -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
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          4
           0.40000000
    
   
   
          0.40000000
          1.00000000
          0.10000000
          1.60000000
          1.00000000
    
          4
      F  
        -45
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          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
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        0
         0.50000000
        -3.00000000
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         0.00010000
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        1
        1
      256
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        2
         0.00001000
  
  
        0
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      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     12.01100000      1.00000000     35.45300000
         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
        12.26120562
         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  
  
 
 
       232 
         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
    Si   3
    C    4
    C    4
    C    4
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    Cl   6
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      72Ti     47.88000000     12.00000000  PAW_PBE Ti_sv 26Sep2005               
     145O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       1Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       3C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      10H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       1Cl     35.45300000      7.00000000  PAW_PBE Cl 06Sep2000                  
   
  
 
 
  
   
          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 
   
  
  
          0.00427456       0.16472739       0.59088886 
          0.17001300       0.33199669       0.27311342 
          0.00526428       0.16295401       0.46033315 
          0.17001300       0.33199669       0.39189551 
          0.00334633       0.16533002       0.33250447 
          0.17234529       0.33111255       0.50762936 
          0.00334633       0.16533002       0.21372238 
          0.17265693       0.33166242       0.62336495 
          0.00833388       0.49337833       0.58806710 
          0.17001300       0.66533002       0.27311342 
          0.00420284       0.49823220       0.45966529 
          0.17001300       0.66533002       0.39189551 
          0.00334633       0.49866336       0.33250447 
          0.17285202       0.66241446       0.50772174 
          0.00334633       0.49866336       0.21372238 
          0.16997541       0.66495618       0.62344579 
          0.00226705       0.83094939       0.59074207 
          0.17001300       0.99866336       0.27311342 
          0.00502351       0.82869494       0.46065025 
          0.17001300       0.99866336       0.39189551 
          0.00334633       0.83199669       0.33250447 
          0.17081997       0.99685731       0.50746276 
          0.00334633       0.83199669       0.21372238 
          0.16992760       0.99795102       0.62352367 
          0.33653944       0.16510109       0.58995963 
          0.50334633       0.33199669       0.27311342 
          0.33706529       0.16509896       0.45969727 
          0.50334633       0.33199669       0.39189551 
          0.33667966       0.16533002       0.33250447 
          0.50627670       0.32946642       0.50766102 
          0.33667966       0.16533002       0.21372238 
          0.50424232       0.33192523       0.62338232 
          0.34070679       0.50210897       0.59096398 
          0.50334633       0.66533002       0.27311342 
          0.34056433       0.49698805       0.46071039 
          0.50334633       0.66533002       0.39189551 
          0.33667966       0.49866336       0.33250447 
          0.50414337       0.66169280       0.51176691 
          0.33667966       0.49866336       0.21372238 
          0.50579591       0.66735320       0.63329396 
          0.33298905       0.83450805       0.58717903 
          0.50334633       0.99866336       0.27311342 
          0.33902557       0.82930719       0.45968949 
          0.50334633       0.99866336       0.39189551 
          0.33667966       0.83199669       0.33250447 
          0.50285755       0.99940766       0.50751877 
          0.33667966       0.83199669       0.21372238 
          0.50192023       0.99946804       0.62348992 
          0.67052893       0.16497640       0.59013358 
          0.83667966       0.33199669       0.27311342 
          0.67293598       0.16258049       0.46038242 
          0.83667966       0.33199669       0.39189551 
          0.67001300       0.16533002       0.33250447 
          0.83965597       0.32913332       0.50751037 
          0.67001300       0.16533002       0.21372238 
          0.83757787       0.33107613       0.62361704 
          0.67473526       0.49597221       0.58779332 
          0.83667966       0.66533002       0.27311342 
          0.67224217       0.49758427       0.45991460 
          0.83667966       0.66533002       0.39189551 
          0.67001300       0.49866336       0.33250447 
          0.83832748       0.66373706       0.50967007 
          0.67001300       0.49866336       0.21372238 
          0.84171323       0.66011206       0.62820806 
          0.66173472       0.83536649       0.58614507 
          0.83667966       0.99866336       0.27311342 
          0.67099612       0.82696965       0.45950819 
          0.83667966       0.99866336       0.39189551 
          0.67001300       0.83199669       0.33250447 
          0.83852207       0.99486428       0.50761840 
          0.67001300       0.83199669       0.21372238 
          0.83654669       0.99807854       0.62336052 
          0.10436388       0.26414414       0.57469149 
          0.26404633       0.23796336       0.27311342 
          0.07597966       0.09269669       0.27311342 
          0.23755486       0.06534553       0.57427277 
          0.10482414       0.26556975       0.45439563 
          0.26404633       0.23796336       0.39189551 
          0.07597966       0.09269669       0.39189551 
          0.23591712       0.06478317       0.45412585 
          0.09737966       0.25936336       0.33250447 
          0.27181202       0.23060590       0.51499420 
          0.06983615       0.09885952       0.51491343 
          0.24264633       0.07129669       0.33250447 
          0.09737966       0.25936336       0.21372238 
          0.26659446       0.23517871       0.63915862 
          0.07508614       0.09401097       0.63955989 
          0.24264633       0.07129669       0.21372238 
          0.10495503       0.59648735       0.57397422 
          0.26404633       0.57129669       0.27311342 
          0.07597966       0.42603002       0.27311342 
          0.23848129       0.39862673       0.57428250 
          0.10441872       0.59849767       0.45395779 
          0.26404633       0.57129669       0.39189551 
          0.07597966       0.42603002       0.39189551 
          0.23678444       0.39768284       0.45419228 
          0.09737966       0.59269669       0.33250447 
          0.27226058       0.56403268       0.51502050 
          0.06995142       0.43233405       0.51467652 
          0.24264633       0.40463002       0.33250447 
          0.09737966       0.59269669       0.21372238 
          0.26486310       0.57058215       0.63953622 
          0.07697621       0.42472313       0.63920041 
          0.24264633       0.40463002       0.21372238 
          0.10307819       0.93106213       0.57411776 
          0.26404633       0.90463002       0.27311342 
          0.07597966       0.75936336       0.27311342 
          0.23380344       0.73266146       0.57326798 
          0.10382034       0.93237723       0.45409886 
          0.26404633       0.90463002       0.39189551 
          0.07597966       0.75936336       0.39189551 
          0.23638312       0.73076816       0.45406578 
          0.09737966       0.92603002       0.33250447 
          0.27083622       0.89762920       0.51353676 
          0.06899144       0.76439734       0.51459690 
          0.24264633       0.73796336       0.33250447 
          0.09737966       0.92603002       0.21372238 
          0.26316450       0.90505333       0.63944138 
          0.07508751       0.75997240       0.63909748 
          0.24264633       0.73796336       0.21372238 
          0.43660808       0.26384191       0.57463375 
          0.59737966       0.23796336       0.27311342 
          0.40931300       0.09269669       0.27311342 
          0.57012408       0.06600648       0.57451294 
          0.43736175       0.26550577       0.45402097 
          0.59737966       0.23796336       0.39189551 
          0.40931300       0.09269669       0.39189551 
          0.57000191       0.06394626       0.45411200 
          0.43071300       0.25936336       0.33250447 
          0.60485426       0.22961399       0.51456546 
          0.40307251       0.09953588       0.51434188 
          0.57597966       0.07129669       0.33250447 
          0.43071300       0.25936336       0.21372238 
          0.59906203       0.23547972       0.63890555 
          0.40778722       0.09409335       0.63925619 
          0.57597966       0.07129669       0.21372238 
          0.43655583       0.59760388       0.57793673 
          0.59737966       0.57129669       0.27311342 
          0.40931300       0.42603002       0.27311342 
          0.57196275       0.39501082       0.57329231 
          0.43845503       0.59929002       0.45553699 
          0.59737966       0.57129669       0.39189551 
          0.40931300       0.42603002       0.39189551 
          0.56994175       0.39748418       0.45419270 
          0.43071300       0.59269669       0.33250447 
          0.60547424       0.56368857       0.51487659 
          0.40405648       0.43222062       0.51499113 
          0.57597966       0.40463002       0.33250447 
          0.43071300       0.59269669       0.21372238 
          0.60128869       0.56328759       0.63202711 
          0.40900718       0.42553530       0.63929418 
          0.57597966       0.40463002       0.21372238 
          0.43543397       0.93424173       0.57364997 
          0.59737966       0.90463002       0.27311342 
          0.40931300       0.75936336       0.27311342 
          0.57080763       0.73299463       0.57777636 
          0.43797829       0.93238565       0.45424712 
          0.59737966       0.90463002       0.39189551 
          0.40931300       0.75936336       0.39189551 
          0.56906123       0.73035257       0.45584782 
          0.43071300       0.92603002       0.33250447 
          0.60488581       0.89672691       0.51564177 
          0.40262765       0.76582195       0.51458799 
          0.57597966       0.73796336       0.33250447 
          0.43071300       0.92603002       0.21372238 
          0.59814313       0.90504791       0.63822426 
          0.40169996       0.76275187       0.63171996 
          0.57597966       0.73796336       0.21372238 
          0.77036912       0.26363304       0.57424412 
          0.93071300       0.23796336       0.27311342 
          0.74264633       0.09269669       0.27311342 
          0.90453824       0.06550417       0.57476839 
          0.77153298       0.26501769       0.45406072 
          0.93071300       0.23796336       0.39189551 
          0.74264633       0.09269669       0.39189551 
          0.90325541       0.06388871       0.45431941 
          0.76404633       0.25936336       0.33250447 
          0.93847858       0.23022022       0.51469267 
          0.73644406       0.09848463       0.51489701 
          0.90931300       0.07129669       0.33250447 
          0.76404633       0.25936336       0.21372238 
          0.93316981       0.23526538       0.63946915 
          0.74147467       0.09341245       0.63892086 
          0.90931300       0.07129669       0.21372238 
          0.77330977       0.59751023       0.57619821 
          0.93071300       0.57129669       0.27311342 
          0.74264633       0.42603002       0.27311342 
          0.90535070       0.39657837       0.57375270 
          0.77136430       0.59965226       0.45496331 
          0.93071300       0.57129669       0.39189551 
          0.74264633       0.42603002       0.39189551 
          0.90359413       0.39728593       0.45403776 
          0.76404633       0.59269669       0.33250447 
          0.93839550       0.56404396       0.51410287 
          0.73754039       0.43184624       0.51375678 
          0.90931300       0.40463002       0.33250447 
          0.76404633       0.59269669       0.21372238 
          0.93751467       0.56576111       0.63517237 
          0.74465062       0.42358633       0.63942201 
          0.90931300       0.40463002       0.21372238 
          0.77031414       0.93222675       0.57387888 
          0.93071300       0.90463002       0.27311342 
          0.74264633       0.75936336       0.27311342 
          0.90400941       0.73209329       0.57707035 
          0.77069870       0.93174338       0.45420532 
          0.93071300       0.90463002       0.39189551 
          0.74264633       0.75936336       0.39189551 
          0.90236421       0.73084774       0.45485073 
          0.76404633       0.92603002       0.33250447 
          0.93794682       0.89645026       0.51532270 
          0.73577946       0.76547359       0.51487178 
          0.90931300       0.73796336       0.33250447 
          0.76404633       0.92603002       0.21372238 
          0.93294704       0.90432718       0.63918490 
          0.74125262       0.76417695       0.63758467 
          0.90931300       0.73796336       0.21372238 
          0.51577444       0.67818109       0.70624382 
          0.46658122       0.66981176       0.79978482 
          0.40248225       0.55499797       0.79153325 
          0.52345933       0.67661884       0.86077615 
          0.39680317       0.77761187       0.79232906 
          0.37289381       0.54934984       0.75422771 
          0.44568401       0.49181809       0.79613676 
          0.34857969       0.55183898       0.81903362 
          0.56845550       0.61670063       0.86386962 
          0.56145958       0.74393351       0.86599872 
          0.47595829       0.67397579       0.89069397 
          0.33764848       0.77559985       0.81741112 
          0.43619960       0.84394734       0.80187970 
          0.37241626       0.78056895       0.75294765 
          0.65114491       0.71478611       0.69515818 
          0.73940394       0.65031653       0.76698266 
  
  
     T  T  T 
     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
     F  F  F 
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