vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 06 30 
  00:44:02 
 
 
  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
       -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
  
  
        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 
   
  
  
          0.01175262       0.16858365       0.58492611 
          0.17728020       0.33441203       0.27186808 
          0.01165160       0.16583590       0.45720574 
          0.17728020       0.33441203       0.39065017 
          0.01061353       0.16774536       0.33125913 
          0.17445238       0.33177505       0.51148697 
          0.01061353       0.16774536       0.21247704 
          0.18508062       0.33760022       0.63092584 
          0.01449104       0.50638312       0.58319548 
          0.17728020       0.66774536       0.27186808 
          0.00974926       0.49933129       0.45689452 
          0.17728020       0.66774536       0.39065017 
          0.01061353       0.50107870       0.33125913 
          0.17576693       0.66586227       0.51029431 
          0.01061353       0.50107870       0.21247704 
          0.18388556       0.67949867       0.62895011 
          0.00417488       0.83104023       0.58263532 
          0.17728020       0.00107870       0.27186808 
          0.01271018       0.83616366       0.45684884 
          0.17728020       0.00107870       0.39065017 
          0.01061353       0.83441203       0.33125913 
          0.17967642       0.00212235       0.51137456 
          0.01061353       0.83441203       0.21247704 
          0.16248036       0.98999392       0.63130801 
          0.33932723       0.16024098       0.58368028 
          0.51061353       0.33441203       0.27186808 
          0.34398476       0.16817634       0.45723815 
          0.51061353       0.33441203       0.39065017 
          0.34394686       0.16774536       0.33125913 
          0.50990504       0.33415879       0.51041882 
          0.34394686       0.16774536       0.21247704 
          0.49610118       0.32398616       0.63084912 
          0.34322302       0.50185192       0.58604552 
          0.51061353       0.66774536       0.27186808 
          0.34245071       0.49962626       0.45815938 
          0.51061353       0.66774536       0.39065017 
          0.34394686       0.50107870       0.33125913 
          0.51150133       0.66850947       0.50909030 
          0.34394686       0.50107870       0.21247704 
          0.50586879       0.67097343       0.62771596 
          0.34676951       0.84241341       0.58308458 
          0.51061353       0.00107870       0.27186808 
          0.34361590       0.83205037       0.45694420 
          0.51061353       0.00107870       0.39065017 
          0.34394686       0.83441203       0.33125913 
          0.50839661       0.99831103       0.51067730 
          0.34394686       0.83441203       0.21247704 
          0.52335000       0.01432943       0.62985815 
          0.68274607       0.17453876       0.58194468 
          0.84394686       0.33441203       0.27186808 
          0.67540961       0.16567049       0.45660542 
          0.84394686       0.33441203       0.39065017 
          0.67728020       0.16774536       0.33125913 
          0.84374649       0.33038688       0.50963325 
          0.67728020       0.16774536       0.21247704 
          0.85619859       0.34529453       0.62845575 
          0.67406451       0.48904699       0.57847524 
          0.84394686       0.66774536       0.27186808 
          0.67736633       0.50254445       0.45576754 
          0.84394686       0.66774536       0.39065017 
          0.67728020       0.50107870       0.33125913 
          0.84630692       0.66982268       0.50937639 
          0.67728020       0.50107870       0.21247704 
          0.83220329       0.65580782       0.62679993 
          0.67703134       0.83403629       0.58586994 
          0.84394686       0.00107870       0.27186808 
          0.67913076       0.83594967       0.45802817 
          0.84394686       0.00107870       0.39065017 
          0.67728020       0.83441203       0.33125913 
          0.84529921       0.00262321       0.51165121 
          0.67728020       0.83441203       0.21247704 
          0.83999474       0.00146893       0.63069905 
          0.11008505       0.27007811       0.57213704 
          0.27131353       0.24037870       0.27186808 
          0.08324686       0.09511203       0.27186808 
          0.23942286       0.06416329       0.57039930 
          0.11129868       0.26800349       0.45179009 
          0.27131353       0.24037870       0.39065017 
          0.08324686       0.09511203       0.39065017 
          0.24245669       0.06644961       0.45156041 
          0.10464686       0.26177870       0.33125913 
          0.27592345       0.23236709       0.51094163 
          0.07605463       0.10086237       0.51149295 
          0.24991353       0.07371203       0.33125913 
          0.10464686       0.26177870       0.21247704 
          0.26723347       0.22993669       0.63086660 
          0.08487034       0.10153557       0.63253210 
          0.24991353       0.07371203       0.21247704 
          0.11582983       0.60265046       0.57104019 
          0.27131353       0.57371203       0.27186808 
          0.08324686       0.42844536       0.27186808 
          0.24595878       0.39953178       0.57302845 
          0.11251376       0.60185276       0.45161374 
          0.27131353       0.57371203       0.39065017 
          0.08324686       0.42844536       0.39065017 
          0.24299334       0.40033298       0.45178996 
          0.10464686       0.59511203       0.33125913 
          0.27948463       0.56816301       0.51213522 
          0.07835814       0.43600767       0.51077506 
          0.24991353       0.40704536       0.33125913 
          0.10464686       0.59511203       0.21247704 
          0.27080857       0.56929190       0.63271888 
          0.07659781       0.42868620       0.62962869 
          0.24991353       0.40704536       0.21247704 
          0.10830879       0.93068768       0.57146154 
          0.27131353       0.90704536       0.27186808 
          0.08324686       0.76177870       0.27186808 
          0.24528822       0.73903234       0.57219751 
          0.11045325       0.93447576       0.45087672 
          0.27131353       0.90704536       0.39065017 
          0.08324686       0.76177870       0.39065017 
          0.24407344       0.73401580       0.45120930 
          0.10464686       0.92844536       0.33125913 
          0.27885207       0.90073434       0.51072405 
          0.07608347       0.76701131       0.51025604 
          0.24991353       0.74037870       0.33125913 
          0.10464686       0.92844536       0.21247704 
          0.28082745       0.91597502       0.62931388 
          0.07182006       0.75650039       0.62931161 
          0.24991353       0.74037870       0.21247704 
          0.44010210       0.26345992       0.57205212 
          0.60464686       0.24037870       0.27186808 
          0.41658020       0.09511203       0.27186808 
          0.57988281       0.07150638       0.57137062 
          0.44316086       0.26750566       0.45095214 
          0.60464686       0.24037870       0.39065017 
          0.41658020       0.09511203       0.39065017 
          0.57738785       0.06716934       0.45094373 
          0.43798020       0.26177870       0.33125913 
          0.61142548       0.23463974       0.51013085 
          0.40940099       0.10034974       0.51070276 
          0.58324686       0.07371203       0.33125913 
          0.43798020       0.26177870       0.21247704 
          0.61622316       0.25162099       0.62655739 
          0.40736681       0.08667794       0.63031974 
          0.58324686       0.07371203       0.21247704 
          0.44535296       0.60230220       0.57405045 
          0.60464686       0.57371203       0.27186808 
          0.41658020       0.42844536       0.27186808 
          0.57017588       0.39925656       0.57055411 
          0.44476954       0.60195485       0.45185037 
          0.60464686       0.57371203       0.39065017 
          0.41658020       0.42844536       0.39065017 
          0.57516966       0.39953600       0.45168591 
          0.43798020       0.59511203       0.33125913 
          0.60969842       0.56536967       0.51022847 
          0.40914530       0.43408750       0.51132273 
          0.58324686       0.40704536       0.33125913 
          0.43798020       0.59511203       0.21247704 
          0.61398830       0.57046420       0.63357607 
          0.41766703       0.43434028       0.63387517 
          0.58324686       0.40704536       0.21247704 
          0.44884292       0.93689539       0.57052334 
          0.60464686       0.90704536       0.27186808 
          0.41658020       0.76177870       0.27186808 
          0.57755118       0.73137465       0.57283188 
          0.44533250       0.93489524       0.45147924 
          0.60464686       0.90704536       0.39065017 
          0.41658020       0.76177870       0.39065017 
          0.57670979       0.73354975       0.45191950 
          0.43798020       0.92844536       0.33125913 
          0.61200290       0.90067085       0.51178260 
          0.41146542       0.76852593       0.51082930 
          0.58324686       0.74037870       0.33125913 
          0.43798020       0.92844536       0.21247704 
          0.60222964       0.90006039       0.63264127 
          0.41729287       0.77108909       0.63158041 
          0.58324686       0.74037870       0.21247704 
          0.78401527       0.26949317       0.56984114 
          0.93798020       0.24037870       0.27186808 
          0.74991353       0.09511203       0.27186808 
          0.91105929       0.06681841       0.57267010 
          0.77854501       0.26856886       0.45115701 
          0.93798020       0.24037870       0.39065017 
          0.74991353       0.09511203       0.39065017 
          0.91031117       0.06673786       0.45188751 
          0.77131353       0.26177870       0.33125913 
          0.94595250       0.23429727       0.51096769 
          0.74502689       0.10274493       0.51043271 
          0.91658020       0.07371203       0.33125913 
          0.77131353       0.26177870       0.21247704 
          0.93862537       0.23765749       0.63219817 
          0.74927417       0.10335651       0.63123838 
          0.91658020       0.07371203       0.21247704 
          0.77656048       0.59635425       0.56949888 
          0.93798020       0.57371203       0.27186808 
          0.74991353       0.42844536       0.27186808 
          0.91094517       0.40606029       0.57021726 
          0.77697829       0.60113213       0.45075346 
          0.93798020       0.57371203       0.39065017 
          0.74991353       0.42844536       0.39065017 
          0.91072785       0.40090725       0.45081795 
          0.77131353       0.59511203       0.33125913 
          0.94571892       0.56846122       0.51009533 
          0.74131368       0.43388604       0.51037671 
          0.91658020       0.40704536       0.33125913 
          0.77131353       0.59511203       0.21247704 
          0.94757853       0.58119484       0.63054437 
          0.73911668       0.42081438       0.62657072 
          0.91658020       0.40704536       0.21247704 
          0.77487874       0.93631876       0.57299166 
          0.93798020       0.90704536       0.27186808 
          0.74991353       0.76177870       0.27186808 
          0.90468568       0.73206343       0.57027340 
          0.77808699       0.93546949       0.45192466 
          0.93798020       0.90704536       0.39065017 
          0.74991353       0.76177870       0.39065017 
          0.90947762       0.73383062       0.45088145 
          0.77131353       0.92844536       0.33125913 
          0.94271825       0.89938637       0.51081401 
          0.74248192       0.76762025       0.51141752 
          0.91658020       0.74037870       0.33125913 
          0.77131353       0.92844536       0.21247704 
          0.93797594       0.90370019       0.62979523 
          0.74910842       0.76394759       0.63383686 
          0.91658020       0.74037870       0.21247704 
          0.49230302       0.65155911       0.70625205 
          0.20347953       0.36813736       0.70260719 
          0.21215926       0.71728948       0.69982802 
          0.13087960       0.93587130       0.69634999 
          0.47516803       0.26653302       0.69615882 
          0.56235388       0.06478909       0.69635891 
          0.87861994       0.39907387       0.69719376 
          0.78371451       0.59121862       0.69170413 
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          0.44376190       0.69075324       0.80924809 
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          0.61344984       0.75909139       0.75693601 
          0.61062250       0.58842719       0.77812351 
          0.36002106       0.55891933       0.75842642 
          0.40528932       0.51686734       0.82043475 
          0.30112324       0.58862093       0.81933513 
          0.52300977       0.63518491       0.89510152 
          0.53856227       0.76195861       0.88623401 
          0.42584168       0.71507516       0.90693230 
          0.31422832       0.80996093       0.80227460 
          0.42785022       0.86821916       0.79803014 
          0.38017333       0.80574227       0.74095570 
          0.65541577       0.76787454       0.78421493 
          0.64763951       0.74945429       0.72682567 
          0.58251501       0.82231839       0.75267057 
          0.56883284       0.52530598       0.77990249 
          0.67048388       0.57191661       0.73218594 
          0.64488105       0.59538954       0.80754114 
          0.63097477       0.57538547       0.67301503 
          0.18117058       0.42834466       0.71298597 
          0.27069640       0.68919670       0.71347048 
          0.15497273       0.87133831       0.70590444 
          0.50262508       0.20232769       0.70443515 
          0.63078910       0.06009022       0.70444255 
          0.94231609       0.38767739       0.71199396 
          0.81658350       0.52835195       0.69840442 
          0.88143459       0.94880172       0.71925385 
  
  
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         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
      80.57   80.64
      81.47   81.54
   
       3754.26704477 
     614156.79577275 
    -778809.02198513 
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      25303.31332427 
      25303.36587123 
      25303.33083992 
   
  
  
      86.62   86.63
      86.66   86.67
   
       2322.76740799 
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       2322.78083429 
   
  
  
      91.47   91.46
      91.54   91.53
   
      -2228.70584748 
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     103.71  103.73
     103.77  103.79
   
      -2676.83535621 
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      -2676.87727389 
   
  
  
     116.09  116.11
     117.84  117.86
   
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     106.83  106.86
     109.39  109.42
   
      -2161.45428359 
      -2161.42121068 
      -2161.44325929