vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 06 26 
  23:52:14 
 
 
  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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       4740.99950739 
    
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           0.25856671       0.90193847       0.39498387 
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           0.40383338       0.09000514       0.39498387 
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           0.40383338       0.42333847       0.27620178 
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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
     1068
       -1
       -1
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        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
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          0.40000000
          1.00000000
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          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
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         0.00010000
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        2
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        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     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
        11.85249877
         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  
  
 
 
       240 
         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
    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
   
  
  
   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                  
       1N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
       5C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      16H       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 
   
  
  
          0.99883090       0.16203835       0.59398876 
          0.16453338       0.32930514       0.27620178 
          0.99649041       0.16391525       0.46343888 
          0.16453338       0.32930514       0.39498387 
          0.99786671       0.16263847       0.33559283 
          0.16439310       0.33096230       0.51072933 
          0.99786671       0.16263847       0.21681074 
          0.16571360       0.33000617       0.62645994 
          0.99965893       0.49368928       0.59186790 
          0.16453338       0.66263847       0.27620178 
          0.99655335       0.49750786       0.46323942 
          0.16453338       0.66263847       0.39498387 
          0.99786671       0.49597181       0.33559283 
          0.16260052       0.66410482       0.51073624 
          0.99786671       0.49597181       0.21681074 
          0.16416826       0.66264955       0.62638597 
          0.99590552       0.82800366       0.59418327 
          0.16453338       0.99597181       0.27620178 
          0.99569815       0.83055589       0.46386899 
          0.16453338       0.99597181       0.39498387 
          0.99786671       0.82930514       0.33559283 
          0.16194834       0.99772452       0.51065938 
          0.99786671       0.82930514       0.21681074 
          0.16396923       0.99501518       0.62673531 
          0.33030733       0.16233024       0.59358295 
          0.49786671       0.32930514       0.27620178 
          0.32977003       0.16407653       0.46342907 
          0.49786671       0.32930514       0.39498387 
          0.33120004       0.16263847       0.33559283 
          0.49638027       0.33095675       0.51068901 
          0.33120004       0.16263847       0.21681074 
          0.49757093       0.32872827       0.62656445 
          0.33468155       0.49942811       0.59432013 
          0.49786671       0.66263847       0.27620178 
          0.33080229       0.49865859       0.46411270 
          0.49786671       0.66263847       0.39498387 
          0.33120004       0.49597181       0.33559283 
          0.49554650       0.66332131       0.51470427 
          0.33120004       0.49597181       0.21681074 
          0.50038158       0.66416875       0.63636237 
          0.32764799       0.83196396       0.59044359 
          0.49786671       0.99597181       0.27620178 
          0.32992802       0.83027314       0.46277691 
          0.49786671       0.99597181       0.39498387 
          0.33120004       0.82930514       0.33559283 
          0.49608902       0.99752413       0.51072269 
          0.33120004       0.82930514       0.21681074 
          0.49685135       0.99620215       0.62670780 
          0.66392946       0.16234344       0.59309537 
          0.83120004       0.32930514       0.27620178 
          0.66297130       0.16372848       0.46342561 
          0.83120004       0.32930514       0.39498387 
          0.66453338       0.16263847       0.33559283 
          0.83052365       0.32965801       0.51037200 
          0.66453338       0.16263847       0.21681074 
          0.83177614       0.32765124       0.62626576 
          0.66820518       0.49194496       0.59053181 
          0.83120004       0.66263847       0.27620178 
          0.66325364       0.49848009       0.46302045 
          0.83120004       0.66263847       0.39498387 
          0.66453338       0.49597181       0.33559283 
          0.83027860       0.66482613       0.51220881 
          0.66453338       0.49597181       0.21681074 
          0.82961788       0.65953905       0.63013435 
          0.66015239       0.82939776       0.59268757 
          0.83120004       0.99597181       0.27620178 
          0.66173515       0.82876732       0.46365138 
          0.83120004       0.99597181       0.39498387 
          0.66453338       0.82930514       0.33559283 
          0.82880551       0.99655734       0.51063472 
          0.66453338       0.82930514       0.21681074 
          0.83029420       0.99615731       0.62632031 
          0.09766094       0.26207410       0.57785249 
          0.25856671       0.23527181       0.27620178 
          0.07050004       0.09000514       0.27620178 
          0.23090943       0.06296403       0.57749436 
          0.09861290       0.26343277       0.45749309 
          0.25856671       0.23527181       0.39498387 
          0.07050004       0.09000514       0.39498387 
          0.22957537       0.06250074       0.45734581 
          0.09190004       0.25667181       0.33559283 
          0.26495787       0.22880258       0.51806850 
          0.06298108       0.09734030       0.51837121 
          0.23716671       0.06860514       0.33559283 
          0.09190004       0.25667181       0.21681074 
          0.25951402       0.23337872       0.64242978 
          0.06876913       0.09138224       0.64287098 
          0.23716671       0.06860514       0.21681074 
          0.09807613       0.59498431       0.57715003 
          0.25856671       0.56860514       0.27620178 
          0.07050004       0.42333847       0.27620178 
          0.23193924       0.39685756       0.57749688 
          0.09823014       0.59656431       0.45707446 
          0.25856671       0.56860514       0.39498387 
          0.07050004       0.42333847       0.39498387 
          0.23060870       0.39580762       0.45735716 
          0.09190004       0.59000514       0.33559283 
          0.26533686       0.56287458       0.51827046 
          0.06350408       0.43041322       0.51778993 
          0.23716671       0.40193847       0.33559283 
          0.09190004       0.59000514       0.21681074 
          0.25821093       0.56833058       0.64285664 
          0.06991671       0.42335143       0.64224179 
          0.23716671       0.40193847       0.21681074 
          0.09631698       0.92846047       0.57757161 
          0.25856671       0.90193847       0.27620178 
          0.07050004       0.75667181       0.27620178 
          0.22752688       0.73097493       0.57645713 
          0.09746273       0.93046842       0.45727612 
          0.25856671       0.90193847       0.39498387 
          0.07050004       0.75667181       0.39498387 
          0.22992494       0.72898941       0.45724521 
          0.09190004       0.92333847       0.33559283 
          0.26403993       0.89599634       0.51665613 
          0.06199178       0.76314863       0.51801660 
          0.23716671       0.73527181       0.33559283 
          0.09190004       0.92333847       0.21681074 
          0.25719043       0.90269541       0.64293047 
          0.06859863       0.75750157       0.64302193 
          0.23716671       0.73527181       0.21681074 
          0.42971434       0.26169429       0.57775182 
          0.59190004       0.23527181       0.27620178 
          0.40383338       0.09000514       0.27620178 
          0.56430128       0.06361628       0.57751870 
          0.43119532       0.26349612       0.45721699 
          0.59190004       0.23527181       0.39498387 
          0.40383338       0.09000514       0.39498387 
          0.56357945       0.06204750       0.45717824 
          0.42523338       0.25667181       0.33559283 
          0.59796290       0.22826027       0.51773568 
          0.39651110       0.09745099       0.51771722 
          0.57050004       0.06860514       0.33559283 
          0.42523338       0.25667181       0.21681074 
          0.59255116       0.23302192       0.64216347 
          0.40152864       0.09192594       0.64244683 
          0.57050004       0.06860514       0.21681074 
          0.43050776       0.59524349       0.58185237 
          0.59190004       0.56860514       0.27620178 
          0.40383338       0.42333847       0.27620178 
          0.56528565       0.39277676       0.57672016 
          0.43210376       0.59744779       0.45882555 
          0.59190004       0.56860514       0.39498387 
          0.40383338       0.42333847       0.39498387 
          0.56346567       0.39561530       0.45733376 
          0.42523338       0.59000514       0.33559283 
          0.59876238       0.56149641       0.51813535 
          0.39712119       0.43098953       0.51855204 
          0.57050004       0.40193847       0.33559283 
          0.42523338       0.59000514       0.21681074 
          0.59703432       0.56107644       0.63554727 
          0.40278605       0.42314770       0.64282793 
          0.57050004       0.40193847       0.21681074 
          0.42950418       0.93149233       0.57678798 
          0.59190004       0.90193847       0.27620178 
          0.40383338       0.75667181       0.27620178 
          0.56386921       0.73083067       0.58130845 
          0.43143586       0.93020432       0.45724217 
          0.59190004       0.90193847       0.39498387 
          0.40383338       0.75667181       0.39498387 
          0.56270991       0.72800105       0.45913286 
          0.42523338       0.92333847       0.33559283 
          0.59771195       0.89547366       0.51791569 
          0.39575297       0.76398369       0.51795589 
          0.57050004       0.73527181       0.33559283 
          0.42523338       0.92333847       0.21681074 
          0.59151641       0.90403732       0.64298804 
          0.39548417       0.76022921       0.63530177 
          0.57050004       0.73527181       0.21681074 
          0.76383128       0.26118253       0.57707981 
          0.92523338       0.23527181       0.27620178 
          0.73716671       0.09000514       0.27620178 
          0.89849919       0.06332809       0.57785521 
          0.76513459       0.26298476       0.45704245 
          0.92523338       0.23527181       0.39498387 
          0.73716671       0.09000514       0.39498387 
          0.89709090       0.06192868       0.45744841 
          0.75856671       0.25667181       0.33559283 
          0.93159987       0.22866464       0.51770957 
          0.72959407       0.09717125       0.51797022 
          0.90383338       0.06860514       0.33559283 
          0.75856671       0.25667181       0.21681074 
          0.92698675       0.23284718       0.64274937 
          0.73558637       0.09177610       0.64209093 
          0.90383338       0.06860514       0.21681074 
          0.76645803       0.59394870       0.57830868 
          0.92523338       0.56860514       0.27620178 
          0.73716671       0.42333847       0.27620178 
          0.89868623       0.39478195       0.57690339 
          0.76532724       0.59748903       0.45816183 
          0.92523338       0.56860514       0.39498387 
          0.73716671       0.42333847       0.39498387 
          0.89726119       0.39520323       0.45714646 
          0.75856671       0.59000514       0.33559283 
          0.93218856       0.56210238       0.51771652 
          0.73042702       0.42970906       0.51696094 
          0.90383338       0.40193847       0.33559283 
          0.75856671       0.59000514       0.21681074 
          0.92980250       0.56497072       0.63958188 
          0.73864806       0.42070604       0.64290178 
          0.90383338       0.40193847       0.21681074 
          0.76328187       0.93086015       0.57704606 
          0.92523338       0.90193847       0.27620178 
          0.73716671       0.75667181       0.27620178 
          0.89827032       0.72955389       0.58030662 
          0.76456483       0.92991124       0.45730256 
          0.92523338       0.90193847       0.39498387 
          0.73716671       0.75667181       0.39498387 
          0.89662213       0.72893340       0.45775105 
          0.75856671       0.92333847       0.33559283 
          0.93084026       0.89495000       0.51846208 
          0.72966517       0.76363526       0.51834568 
          0.90383338       0.73527181       0.33559283 
          0.75856671       0.92333847       0.21681074 
          0.92549880       0.90120862       0.64296775 
          0.73509280       0.76143631       0.63895486 
          0.90383338       0.73527181       0.21681074 
          0.51079940       0.67563592       0.71025229 
          0.46252729       0.69982117       0.77746090 
          0.78374216       0.65191770       0.73088070 
          0.35699243       0.61827037       0.78484814 
          0.54526933       0.67671762       0.83433836 
          0.42602921       0.82956076       0.77589005 
          0.84617129       0.72532201       0.75235937 
          0.79398800       0.55735240       0.75477204 
          0.31142210       0.62281584       0.74942279 
          0.37857980       0.54247818       0.78964799 
          0.31423386       0.63748975       0.81972315 
          0.57009384       0.60179196       0.83447586 
          0.60730622       0.72485279       0.83237591 
          0.50970044       0.68871170       0.87234299 
          0.38955877       0.84830183       0.81227457 
          0.48737470       0.87697052       0.77159336 
          0.37879358       0.84428297       0.74262279 
          0.83775185       0.73303360       0.79360241 
          0.91606262       0.70383202       0.74427654 
          0.83442216       0.79522532       0.73466404 
          0.74442117       0.50595584       0.73846556 
          0.86267850       0.53050427       0.74681728 
          0.78436575       0.56336865       0.79613307 
          0.71530400       0.66985114       0.72185396 
  
  
     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 
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