vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 06 30 
  00:43:58 
 
 
  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
     1102
       -1
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      1835.00000000
        0
        0
        0
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         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
  
  
        2
        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 
   
  
  
          0.00956823       0.17030229       0.58425999 
          0.17453374       0.33379563       0.27104337 
          0.00704587       0.16457149       0.45661377 
          0.17453374       0.33379563       0.38982546 
          0.00786707       0.16712896       0.33043442 
          0.17137074       0.33003600       0.51013652 
          0.00786707       0.16712896       0.21165233 
          0.18456141       0.34027092       0.62996192 
          0.01238232       0.50577334       0.58271538 
          0.17453374       0.66712896       0.27104337 
          0.00733311       0.49818101       0.45624666 
          0.17453374       0.66712896       0.38982546 
          0.00786707       0.50046230       0.33043442 
          0.17288022       0.66432931       0.50972788 
          0.00786707       0.50046230       0.21165233 
          0.18298563       0.67989283       0.62871059 
          0.00262639       0.82957523       0.58206965 
          0.17453374       0.00046230       0.27104337 
          0.01062643       0.83540300       0.45610284 
          0.17453374       0.00046230       0.38982546 
          0.00786707       0.83379563       0.33043442 
          0.17653356       0.00216073       0.51038993 
          0.00786707       0.83379563       0.21165233 
          0.16026531       0.99044260       0.63031641 
          0.33595791       0.16017082       0.58304665 
          0.50786707       0.33379563       0.27104337 
          0.34181088       0.16750679       0.45642296 
          0.50786707       0.33379563       0.38982546 
          0.34120040       0.16712896       0.33043442 
          0.50759739       0.33311608       0.50987833 
          0.34120040       0.16712896       0.21165233 
          0.49362803       0.32347250       0.62997921 
          0.34115953       0.50209817       0.58495281 
          0.50786707       0.66712896       0.27104337 
          0.34012622       0.49883764       0.45724958 
          0.50786707       0.66712896       0.38982546 
          0.34120040       0.50046230       0.33043442 
          0.50881711       0.66889149       0.50850416 
          0.34120040       0.50046230       0.21165233 
          0.50355444       0.66821304       0.62712882 
          0.34487368       0.84161326       0.58292934 
          0.50786707       0.00046230       0.27104337 
          0.33997279       0.83180646       0.45639805 
          0.50786707       0.00046230       0.38982546 
          0.34120040       0.83379563       0.33043442 
          0.50530097       0.99732652       0.50980087 
          0.34120040       0.83379563       0.21165233 
          0.52108484       0.01427057       0.62890720 
          0.68040777       0.17302078       0.58163409 
          0.84120040       0.33379563       0.27104337 
          0.67300606       0.16450046       0.45606131 
          0.84120040       0.33379563       0.38982546 
          0.67453374       0.16712896       0.33043442 
          0.83964598       0.33047631       0.50887405 
          0.67453374       0.16712896       0.21165233 
          0.85321159       0.34621546       0.62756382 
          0.66829949       0.49157326       0.57937892 
          0.84120040       0.66712896       0.27104337 
          0.67406866       0.50083684       0.45548503 
          0.84120040       0.66712896       0.38982546 
          0.67453374       0.50046230       0.33043442 
          0.84315255       0.66816107       0.50729468 
          0.67453374       0.50046230       0.21165233 
          0.83264866       0.65700639       0.62373568 
          0.67564448       0.83322469       0.58554649 
          0.84120040       0.00046230       0.27104337 
          0.67580229       0.83472930       0.45734810 
          0.84120040       0.00046230       0.38982546 
          0.67453374       0.83379563       0.33043442 
          0.84069417       0.99872618       0.51118472 
          0.67453374       0.83379563       0.21165233 
          0.84342188       0.00692913       0.63008421 
          0.10791152       0.27014392       0.57108989 
          0.26856707       0.23976230       0.27104337 
          0.08050040       0.09449563       0.27104337 
          0.23689922       0.06350456       0.56950038 
          0.10849243       0.26749238       0.45088011 
          0.26856707       0.23976230       0.38982546 
          0.08050040       0.09449563       0.38982546 
          0.23972595       0.06576755       0.45081685 
          0.10190040       0.26116230       0.33043442 
          0.27341407       0.23174053       0.51016064 
          0.07352140       0.10044268       0.51060665 
          0.24716707       0.07309563       0.33043442 
          0.10190040       0.26116230       0.21165233 
          0.26264660       0.22888196       0.63009656 
          0.08273668       0.10197250       0.63136261 
          0.24716707       0.07309563       0.21165233 
          0.11295883       0.60207630       0.57048978 
          0.26856707       0.57309563       0.27104337 
          0.08050040       0.42782896       0.27104337 
          0.24399658       0.39934182       0.57189531 
          0.10978116       0.60113438       0.45085264 
          0.26856707       0.57309563       0.38982546 
          0.08050040       0.42782896       0.38982546 
          0.24034943       0.39978967       0.45083032 
          0.10190040       0.59449563       0.33043442 
          0.27674186       0.56739620       0.51125115 
          0.07567870       0.43549026       0.51028546 
          0.24716707       0.40642896       0.33043442 
          0.10190040       0.59449563       0.21165233 
          0.26774037       0.56808738       0.63205291 
          0.07290296       0.42656877       0.62912616 
          0.24716707       0.40642896       0.21165233 
          0.10474049       0.93050153       0.57121126 
          0.26856707       0.90642896       0.27104337 
          0.08050040       0.76116230       0.27104337 
          0.24321905       0.73809021       0.57151777 
          0.10786117       0.93378553       0.45010880 
          0.26856707       0.90642896       0.38982546 
          0.08050040       0.76116230       0.38982546 
          0.24126557       0.73333190       0.45051279 
          0.10190040       0.92782896       0.33043442 
          0.27580087       0.90012802       0.51016261 
          0.07343961       0.76635015       0.50967349 
          0.24716707       0.73976230       0.33043442 
          0.10190040       0.92782896       0.21165233 
          0.27780201       0.91490609       0.62884674 
          0.06923127       0.75496708       0.62930400 
          0.24716707       0.73976230       0.21165233 
          0.43707623       0.26310537       0.57136103 
          0.60190040       0.23976230       0.27104337 
          0.41383374       0.09449563       0.27104337 
          0.57665456       0.07107540       0.57029750 
          0.44064649       0.26677101       0.45014873 
          0.60190040       0.23976230       0.38982546 
          0.41383374       0.09449563       0.38982546 
          0.57464024       0.06639624       0.45024204 
          0.43523374       0.26116230       0.33043442 
          0.60890460       0.23376515       0.50959965 
          0.40660294       0.09963912       0.50991540 
          0.58050040       0.07309563       0.33043442 
          0.43523374       0.26116230       0.21165233 
          0.61325674       0.24969107       0.62579965 
          0.40442589       0.08638667       0.62938640 
          0.58050040       0.07309563       0.21165233 
          0.44188410       0.60224963       0.57233640 
          0.60190040       0.57309563       0.27104337 
          0.41383374       0.42782896       0.27104337 
          0.56735797       0.39847885       0.56970342 
          0.44231806       0.60165203       0.45117778 
          0.60190040       0.57309563       0.38982546 
          0.41383374       0.42782896       0.38982546 
          0.57246143       0.39889328       0.45092540 
          0.43523374       0.59449563       0.33043442 
          0.60720382       0.56498386       0.50980569 
          0.40668548       0.43342157       0.51036991 
          0.58050040       0.40642896       0.33043442 
          0.43523374       0.59449563       0.21165233 
          0.61098805       0.56985039       0.63251321 
          0.41601788       0.43471631       0.63275527 
          0.58050040       0.40642896       0.21165233 
          0.44644425       0.93650592       0.57020749 
          0.60190040       0.90642896       0.27104337 
          0.41383374       0.76116230       0.27104337 
          0.57615826       0.73134811       0.57205929 
          0.44243090       0.93432975       0.45065660 
          0.60190040       0.90642896       0.38982546 
          0.41383374       0.76116230       0.38982546 
          0.57424872       0.73325077       0.45096986 
          0.43523374       0.92782896       0.33043442 
          0.60952237       0.90013381       0.51113223 
          0.40912923       0.76858642       0.51018694 
          0.58050040       0.73976230       0.33043442 
          0.43523374       0.92782896       0.21165233 
          0.60117967       0.90043363       0.63195378 
          0.41573703       0.77044918       0.63121651 
          0.58050040       0.73976230       0.21165233 
          0.78153876       0.26829208       0.56977856 
          0.93523374       0.23976230       0.27104337 
          0.74716707       0.09449563       0.27104337 
          0.90912377       0.06741633       0.57188910 
          0.77579160       0.26768037       0.45039118 
          0.93523374       0.23976230       0.38982546 
          0.74716707       0.09449563       0.38982546 
          0.90737480       0.06609788       0.45102571 
          0.76856707       0.26116230       0.33043442 
          0.94317743       0.23413387       0.51037032 
          0.74230019       0.10184868       0.50990507 
          0.91383374       0.07309563       0.33043442 
          0.76856707       0.26116230       0.21165233 
          0.93633250       0.23878181       0.63165391 
          0.74292534       0.09807101       0.63171495 
          0.91383374       0.07309563       0.21165233 
          0.77445978       0.59584686       0.56868270 
          0.93523374       0.57309563       0.27104337 
          0.74716707       0.42782896       0.27104337 
          0.90769061       0.40625513       0.56934876 
          0.77428303       0.60042136       0.44989984 
          0.93523374       0.57309563       0.38982546 
          0.74716707       0.42782896       0.38982546 
          0.90798956       0.39998871       0.45020487 
          0.76856707       0.59449563       0.33043442 
          0.94313531       0.56759771       0.50936813 
          0.73873101       0.43281664       0.50927551 
          0.91383374       0.40642896       0.33043442 
          0.76856707       0.59449563       0.21165233 
          0.94477225       0.57963568       0.63081057 
          0.73565610       0.41965785       0.62590925 
          0.91383374       0.40642896       0.21165233 
          0.77374300       0.93573064       0.57201635 
          0.93523374       0.90642896       0.27104337 
          0.74716707       0.76116230       0.27104337 
          0.90258623       0.73028101       0.56897171 
          0.77527661       0.93472599       0.45113564 
          0.93523374       0.90642896       0.38982546 
          0.74716707       0.76116230       0.38982546 
          0.90690713       0.73304212       0.44998514 
          0.76856707       0.92782896       0.33043442 
          0.94025772       0.89865283       0.50990471 
          0.74020115       0.76703144       0.51061517 
          0.91383374       0.73976230       0.33043442 
          0.76856707       0.92782896       0.21165233 
          0.93015241       0.89789551       0.62807442 
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          0.61448872       0.83204718       0.77863210 
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          0.94194644       0.40140537       0.70779907 
          0.81447804       0.52141931       0.69582930 
          0.92261590       0.97864440       0.71336477 
  
  
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         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
      82.61   82.79
      83.37   83.55
   
       3754.26704477 
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      87.51   87.51
      87.52   87.52
   
       2341.58449214 
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      89.45   89.45
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      -2222.19470363 
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     105.55  105.55
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     114.69  114.69
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     104.44  104.43
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     103.23  103.23
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