vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 06 30 
  00:43:59 
 
 
  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
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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 
   
  
  
          0.01011433       0.16987232       0.58442578 
          0.17522035       0.33394973       0.27124954 
          0.00819668       0.16488723       0.45676176 
          0.17522035       0.33394973       0.39003163 
          0.00855368       0.16728306       0.33064059 
          0.17214112       0.33047041       0.51047466 
          0.00855368       0.16728306       0.21185850 
          0.18469093       0.33960338       0.63020240 
          0.01291546       0.50592104       0.58283420 
          0.17522035       0.66728306       0.27124954 
          0.00793695       0.49846884       0.45640853 
          0.17522035       0.66728306       0.39003163 
          0.00855368       0.50061640       0.33064059 
          0.17360215       0.66471189       0.50986961 
          0.00855368       0.50061640       0.21185850 
          0.18321125       0.67979294       0.62877099 
          0.00301412       0.82994153       0.58221069 
          0.17522035       0.00061640       0.27124954 
          0.01114750       0.83559346       0.45628951 
          0.17522035       0.00061640       0.39003163 
          0.00855368       0.83394973       0.33064059 
          0.17731932       0.00215123       0.51063568 
          0.00855368       0.83394973       0.21185850 
          0.16081714       0.99033153       0.63056457 
          0.33679991       0.16018907       0.58320544 
          0.50855368       0.33394973       0.27124954 
          0.34235428       0.16767425       0.45662685 
          0.50855368       0.33394973       0.39003163 
          0.34188701       0.16728306       0.33064059 
          0.50817325       0.33337630       0.51001297 
          0.34188701       0.16728306       0.21185850 
          0.49424442       0.32360039       0.63019728 
          0.34167532       0.50203806       0.58522643 
          0.50855368       0.66728306       0.27124954 
          0.34070706       0.49903450       0.45747723 
          0.50855368       0.66728306       0.39003163 
          0.34188701       0.50061640       0.33064059 
          0.50948609       0.66879640       0.50865087 
          0.34188701       0.50061640       0.21185850 
          0.50411008       0.66891224       0.62729629 
          0.34534599       0.84181365       0.58296785 
          0.50855368       0.00061640       0.27124954 
          0.34088341       0.83186734       0.45653467 
          0.50855368       0.00061640       0.39003163 
          0.34188701       0.83394973       0.33064059 
          0.50607541       0.99757275       0.51001939 
          0.34188701       0.83394973       0.21185850 
          0.52165019       0.01428617       0.62914533 
          0.68099277       0.17340059       0.58171146 
          0.84188701       0.33394973       0.27124954 
          0.67360700       0.16479289       0.45619756 
          0.84188701       0.33394973       0.39003163 
          0.67522035       0.16728306       0.33064059 
          0.84067042       0.33045206       0.50906412 
          0.67522035       0.16728306       0.21185850 
          0.85396058       0.34598169       0.62778497 
          0.66974889       0.49092253       0.57914895 
          0.84188701       0.66728306       0.27124954 
          0.67489222       0.50126351       0.45555507 
          0.84188701       0.66728306       0.39003163 
          0.67522035       0.50061640       0.33064059 
          0.84394347       0.66857901       0.50781306 
          0.67522035       0.50061640       0.21185850 
          0.83254681       0.65672180       0.62448446 
          0.67598848       0.83343132       0.58562589 
          0.84188701       0.00061640       0.27124954 
          0.67663344       0.83503454       0.45751824 
          0.84188701       0.00061640       0.39003163 
          0.67522035       0.83394973       0.33064059 
          0.84184512       0.99969980       0.51130151 
          0.67522035       0.83394973       0.21185850 
          0.84256337       0.00556639       0.63022274 
          0.10845402       0.27012672       0.57135107 
          0.26925368       0.23991640       0.27124954 
          0.08118701       0.09464973       0.27124954 
          0.23752981       0.06366832       0.56972542 
          0.10919366       0.26762016       0.45110748 
          0.26925368       0.23991640       0.39003163 
          0.08118701       0.09464973       0.39003163 
          0.24040835       0.06593792       0.45100271 
          0.10258701       0.26131640       0.33064059 
          0.27404132       0.23189699       0.51035581 
          0.07415463       0.10054760       0.51082813 
          0.24785368       0.07324973       0.33064059 
          0.10258701       0.26131640       0.21185850 
          0.26379335       0.22914428       0.63028867 
          0.08326989       0.10186280       0.63165504 
          0.24785368       0.07324973       0.21185850 
          0.11367536       0.60221904       0.57062726 
          0.26925368       0.57324973       0.27124954 
          0.08118701       0.42798306       0.27124954 
          0.24448712       0.39938928       0.57217815 
          0.11046403       0.60131387       0.45104285 
          0.26925368       0.57324973       0.39003163 
          0.08118701       0.42798306       0.39003163 
          0.24101022       0.39992549       0.45107009 
          0.10258701       0.59464973       0.33064059 
          0.27742748       0.56758797       0.51147182 
          0.07634811       0.43561998       0.51040806 
          0.24785368       0.40658306       0.33064059 
          0.10258701       0.59464973       0.21185850 
          0.26850606       0.56838873       0.63221890 
          0.07382467       0.42709988       0.62925075 
          0.24785368       0.40658306       0.21185850 
          0.10563249       0.93054798       0.57127407 
          0.26925368       0.90658306       0.27124954 
          0.08118701       0.76131640       0.27124954 
          0.24373671       0.73832634       0.57168744 
          0.10850894       0.93395808       0.45030079 
          0.26925368       0.90658306       0.39003163 
          0.08118701       0.76131640       0.39003163 
          0.24196715       0.73350287       0.45068688 
          0.10258701       0.92798306       0.33064059 
          0.27656379       0.90027960       0.51030313 
          0.07410032       0.76651551       0.50981897 
          0.24785368       0.73991640       0.33064059 
          0.10258701       0.92798306       0.21185850 
          0.27855857       0.91517340       0.62896323 
          0.06987759       0.75535042       0.62930611 
          0.24785368       0.73991640       0.21185850 
          0.43783251       0.26319422       0.57153371 
          0.60258701       0.23991640       0.27124954 
          0.41452035       0.09464973       0.27124954 
          0.57746158       0.07118298       0.57056576 
          0.44127509       0.26695476       0.45034964 
          0.60258701       0.23991640       0.39003163 
          0.41452035       0.09464973       0.39003163 
          0.57532698       0.06658941       0.45041742 
          0.43592035       0.26131640       0.33064059 
          0.60953432       0.23398379       0.50973231 
          0.40730230       0.09981634       0.51011226 
          0.58118701       0.07324973       0.33064059 
          0.43592035       0.26131640       0.21185850 
          0.61399822       0.25017364       0.62598945 
          0.40516130       0.08645924       0.62961964 
          0.58118701       0.07324973       0.21185850 
          0.44275013       0.60225974       0.57276266 
          0.60258701       0.57324973       0.27124954 
          0.41452035       0.42798306       0.27124954 
          0.56806558       0.39867689       0.56991652 
          0.44293100       0.60172776       0.45134580 
          0.60258701       0.57324973       0.39003163 
          0.41452035       0.42798306       0.39003163 
          0.57313853       0.39905407       0.45111562 
          0.43592035       0.59464973       0.33064059 
          0.60782843       0.56507948       0.50991220 
          0.40730040       0.43358774       0.51060780 
          0.58118701       0.40658306       0.33064059 
          0.43592035       0.59464973       0.21185850 
          0.61170924       0.57000785       0.63283070 
          0.41643111       0.43462171       0.63303515 
          0.58118701       0.40658306       0.21185850 
          0.44704355       0.93660129       0.57028713 
          0.60258701       0.90658306       0.27124954 
          0.41452035       0.76131640       0.27124954 
          0.57651155       0.73135637       0.57225160 
          0.44315639       0.93447123       0.45086216 
          0.60258701       0.90658306       0.39003163 
          0.41452035       0.76131640       0.39003163 
          0.57486395       0.73332543       0.45120703 
          0.43592035       0.92798306       0.33064059 
          0.61014243       0.90026825       0.51129460 
          0.40971306       0.76857137       0.51034742 
          0.58118701       0.73991640       0.33064059 
          0.43592035       0.92798306       0.21185850 
          0.60144312       0.90034000       0.63212515 
          0.41612516       0.77061496       0.63130488 
          0.58118701       0.73991640       0.21185850 
          0.78215859       0.26859272       0.56979393 
          0.93592035       0.23991640       0.27124954 
          0.74785368       0.09464973       0.27124954 
          0.90960870       0.06726773       0.57208421 
          0.77647989       0.26790265       0.45058263 
          0.93592035       0.23991640       0.39003163 
          0.74785368       0.09464973       0.39003163 
          0.90810862       0.06625779       0.45124128 
          0.76925368       0.26131640       0.33064059 
          0.94387118       0.23417488       0.51051953 
          0.74298164       0.10207269       0.51003681 
          0.91452035       0.07324973       0.33064059 
          0.76925368       0.26131640       0.21185850 
          0.93690438       0.23850220       0.63179052 
          0.74450784       0.09939479       0.63159493 
          0.91452035       0.07324973       0.21185850 
          0.77498466       0.59597556       0.56889070 
          0.93592035       0.57324973       0.27124954 
          0.74785368       0.42798306       0.27124954 
          0.90850329       0.40620648       0.56956654 
          0.77495690       0.60059919       0.45011366 
          0.93592035       0.57324973       0.39003163 
          0.74785368       0.42798306       0.39003163 
          0.90867381       0.40021832       0.45035817 
          0.76925368       0.59464973       0.33064059 
          0.94378062       0.56781350       0.50955018 
          0.73937471       0.43308561       0.50955279 
          0.91452035       0.40658306       0.33064059 
          0.76925368       0.59464973       0.21185850 
          0.94546022       0.58003108       0.63074937 
          0.73651569       0.41995239       0.62607229 
          0.91452035       0.40658306       0.21185850 
          0.77402577       0.93587637       0.57226027 
          0.93592035       0.90658306       0.27124954 
          0.74785368       0.76131640       0.27124954 
          0.90310534       0.73072263       0.56929903 
          0.77597931       0.93491188       0.45133290 
          0.93592035       0.90658306       0.39003163 
          0.74785368       0.76131640       0.39003163 
          0.90754897       0.73323857       0.45020978 
          0.76925368       0.92798306       0.33064059 
          0.94087286       0.89883609       0.51013183 
          0.74077086       0.76717794       0.51081597 
          0.91452035       0.73991640       0.33064059 
          0.76925368       0.92798306       0.21185850 
          0.93211250       0.89934227       0.62850331 
          0.74778052       0.76292909       0.63391946 
          0.91452035       0.73991640       0.21185850 
          0.48959989       0.64801003       0.70461363 
          0.21014465       0.37535254       0.70023869 
          0.21559555       0.72065417       0.69839806 
          0.12652991       0.93728596       0.69566082 
          0.47251388       0.26708710       0.69566690 
          0.55984338       0.06585424       0.69568510 
          0.87625614       0.40316426       0.69624342 
          0.78080507       0.58675310       0.69170471 
          0.85738676       0.00601986       0.70104219 
          0.46332894       0.68833882       0.81965438 
          0.57933514       0.68035492       0.77974553 
          0.39917571       0.57187554       0.81022146 
          0.50501319       0.70174857       0.89142737 
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          0.62307110       0.76694569       0.76297299 
          0.63210656       0.60055361       0.78679338 
          0.38199632       0.55690728       0.76813658 
          0.43930753       0.51095214       0.82591154 
          0.33160347       0.57476356       0.83227332 
          0.54433562       0.63800565       0.90571397 
          0.55068904       0.76536619       0.89740759 
          0.44152210       0.71022109       0.91752645 
          0.32667125       0.79834231       0.81144929 
          0.43589897       0.86403090       0.80676451 
          0.39350281       0.79629786       0.75034791 
          0.68046652       0.76871276       0.76985440 
          0.62022860       0.76818370       0.73040927 
          0.60640495       0.82976514       0.77216506 
          0.60186492       0.53604080       0.79672916 
          0.68795576       0.56989496       0.70881464 
          0.68745895       0.60571365       0.79452307 
          0.57995976       0.57680263       0.68783267 
          0.20516850       0.43955235       0.70675949 
          0.27863376       0.70027260       0.70923540 
          0.15156603       0.87323032       0.70545852 
          0.49911715       0.20244782       0.70377696 
          0.62907043       0.06762381       0.70091423 
          0.94204569       0.39797390       0.70884915 
          0.81500444       0.52314374       0.69647522 
          0.91232963       0.97118128       0.71483906 
  
  
     T  T  T 
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         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
      81.31   81.51
      82.17   82.38
   
       3754.26704477 
     612152.51516530 
    -776788.73461413 
       8813.48925448 
     144957.64711919 
    -143809.38955668 
          0.01809681 
      -5657.16649553 
     181880.35558972 
      25303.00160394 
      25302.98350713 
      25302.99557167 
   
  
  
      87.12   87.12
      87.15   87.15
   
       2357.28506787 
       2357.33022556 
       2357.30012043 
   
  
  
      92.18   92.18
      92.22   92.22
   
      -2222.54589166 
      -2222.67577360 
      -2222.58918564 
   
  
  
     105.62  105.62
     105.65  105.65
   
      -2674.29047958 
      -2674.42653664 
      -2674.33583193 
   
  
  
     117.35  117.35
     118.21  118.21
   
      -2734.15816840 
      -2734.29077824 
      -2734.20237168 
   
  
  
     105.77  105.77
     107.93  107.93
   
      -2160.63571117 
      -2160.62500428 
      -2160.63214221