vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 06 30 
  00:44:03 
 
 
  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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          1        1        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 
   
  
  
          0.01230522       0.16814980       0.58509388 
          0.17796681       0.33456613       0.27207426 
          0.01281455       0.16615521       0.45735516 
          0.17796681       0.33456613       0.39085635 
          0.01130014       0.16789946       0.33146531 
          0.17523103       0.33221440       0.51182784 
          0.01130014       0.16789946       0.21268322 
          0.18521101       0.33692943       0.63117094 
          0.01502595       0.50653670       0.58331596 
          0.17796681       0.66789946       0.27207426 
          0.01035948       0.49962162       0.45705784 
          0.17796681       0.66789946       0.39085635 
          0.01130014       0.50123280       0.33146531 
          0.17649597       0.66624853       0.51043746 
          0.01130014       0.50123280       0.21268322 
          0.18411440       0.67939840       0.62901140 
          0.00456556       0.83141242       0.58277900 
          0.17796681       0.00123280       0.27207426 
          0.01323587       0.83635638       0.45703713 
          0.17796681       0.00123280       0.39085635 
          0.01130014       0.83456613       0.33146531 
          0.18046987       0.00211278       0.51162290 
          0.01130014       0.83456613       0.21268322 
          0.16303926       0.98988103       0.63155763 
          0.34017836       0.16025847       0.58384045 
          0.51130014       0.33456613       0.27207426 
          0.34453367       0.16834529       0.45744403 
          0.51130014       0.33456613       0.39085635 
          0.34463347       0.16789946       0.33146531 
          0.51048803       0.33442308       0.51055594 
          0.34463347       0.16789946       0.21268322 
          0.49672575       0.32411793       0.63106748 
          0.34374617       0.50179254       0.58632167 
          0.51130014       0.66789946       0.27207426 
          0.34303761       0.49982613       0.45838942 
          0.51130014       0.66789946       0.39085635 
          0.34463347       0.50123280       0.33146531 
          0.51218051       0.66841242       0.50924121 
          0.34463347       0.50123280       0.21268322 
          0.50645083       0.67164624       0.62787841 
          0.34725020       0.84261295       0.58312398 
          0.51130014       0.00123280       0.27207426 
          0.34453548       0.83211244       0.45708197 
          0.51130014       0.00123280       0.39085635 
          0.34463347       0.83456613       0.33146531 
          0.50917802       0.99855954       0.51089858 
          0.34463347       0.83456613       0.21268322 
          0.52392234       0.01434512       0.63009876 
          0.68333706       0.17492125       0.58202316 
          0.84463347       0.33456613       0.27207426 
          0.67601642       0.16596574       0.45674279 
          0.84463347       0.33456613       0.39085635 
          0.67796681       0.16789946       0.33146531 
          0.84478044       0.33036426       0.50982448 
          0.67796681       0.16789946       0.21268322 
          0.85694993       0.34505953       0.62867596 
          0.67549510       0.48842272       0.57824729 
          0.84463347       0.66789946       0.27207426 
          0.67819831       0.50297505       0.45583979 
          0.84463347       0.66789946       0.39085635 
          0.67796681       0.50123280       0.33146531 
          0.84710329       0.67024353       0.50990017 
          0.67796681       0.50123280       0.21268322 
          0.83211469       0.65552646       0.62754345 
          0.67737321       0.83423952       0.58594930 
          0.84463347       0.00123280       0.27207426 
          0.67997053       0.83625729       0.45819959 
          0.84463347       0.00123280       0.39085635 
          0.67796681       0.83456613       0.33146531 
          0.84646203       0.00360705       0.51176832 
          0.67796681       0.83456613       0.21268322 
          0.83912510       0.00008530       0.63087406 
          0.11063366       0.27006108       0.57240158 
          0.27200014       0.24053280       0.27207426 
          0.08393347       0.09526613       0.27207426 
          0.24005984       0.06432941       0.57062648 
          0.11200729       0.26813257       0.45201975 
          0.27200014       0.24053280       0.39085635 
          0.08393347       0.09526613       0.39085635 
          0.24314596       0.06662178       0.45174810 
          0.10533347       0.26193280       0.33146531 
          0.27655651       0.23252543       0.51113871 
          0.07669372       0.10096835       0.51171668 
          0.25060014       0.07386613       0.33146531 
          0.10533347       0.26193280       0.21268322 
          0.26839161       0.23020346       0.63106105 
          0.08540909       0.10142537       0.63282729 
          0.25060014       0.07386613       0.21268322 
          0.11655485       0.60279512       0.57117870 
          0.27200014       0.57386613       0.27207426 
          0.08393347       0.42859946       0.27207426 
          0.24645357       0.39957866       0.57331448 
          0.11320354       0.60203403       0.45180585 
          0.27200014       0.57386613       0.39085635 
          0.08393347       0.42859946       0.39085635 
          0.24366058       0.40046995       0.45203218 
          0.10533347       0.59526613       0.33146531 
          0.28017691       0.56835652       0.51235811 
          0.07903399       0.43613835       0.51089886 
          0.25060014       0.40719946       0.33146531 
          0.10533347       0.59526613       0.21268322 
          0.27158153       0.56959555       0.63288679 
          0.07752930       0.42922050       0.62975538 
          0.25060014       0.40719946       0.21268322 
          0.10920975       0.93073466       0.57152499 
          0.27200014       0.90719946       0.27207426 
          0.08393347       0.76193280       0.27207426 
          0.24581015       0.73927032       0.57236901 
          0.11110790       0.93465009       0.45107062 
          0.27200014       0.90719946       0.39085635 
          0.08393347       0.76193280       0.39085635 
          0.24478206       0.73418843       0.45138503 
          0.10533347       0.92859946       0.33146531 
          0.27962200       0.90088762       0.51086584 
          0.07675016       0.76717835       0.51040349 
          0.25060014       0.74053280       0.33146531 
          0.10533347       0.92859946       0.21268322 
          0.28159107       0.91624522       0.62943228 
          0.07247260       0.75688781       0.62931356 
          0.25060014       0.74053280       0.21268322 
          0.44086573       0.26354915       0.57222656 
          0.60533347       0.24053280       0.27207426 
          0.41726681       0.09526613       0.27207426 
          0.58069794       0.07161534       0.57164142 
          0.44379534       0.26769097       0.45115472 
          0.60533347       0.24053280       0.39085635 
          0.41726681       0.09526613       0.39085635 
          0.57808129       0.06736457       0.45112093 
          0.43866681       0.26193280       0.33146531 
          0.61206226       0.23486031       0.51026510 
          0.41010756       0.10052910       0.51090142 
          0.58393347       0.07386613       0.33146531 
          0.43866681       0.26193280       0.21268322 
          0.61697268       0.25210826       0.62674882 
          0.40810895       0.08675173       0.63055524 
          0.58393347       0.07386613       0.21268322 
          0.44622660       0.60231266       0.57448083 
          0.60533347       0.57386613       0.27207426 
          0.41726681       0.42859946       0.27207426 
          0.57088359       0.39945008       0.57076841 
          0.44538766       0.60203072       0.45201948 
          0.60533347       0.57386613       0.39085635 
          0.41726681       0.42859946       0.39085635 
          0.57585306       0.39969809       0.45187769 
          0.43866681       0.59526613       0.33146531 
          0.61032841       0.56546743       0.51033366 
          0.40976643       0.43425527       0.51156316 
          0.58393347       0.40719946       0.33146531 
          0.43866681       0.59526613       0.21268322 
          0.61472640       0.57058677       0.63377569 
          0.41808317       0.43424363       0.63415771 
          0.58393347       0.40719946       0.21268322 
          0.44944852       0.93699425       0.57060297 
          0.60533347       0.90719946       0.27207426 
          0.41726681       0.76193280       0.27207426 
          0.57791199       0.73139209       0.57302322 
          0.44606506       0.93503809       0.45168681 
          0.60533347       0.90719946       0.39085635 
          0.41726681       0.76193280       0.39085635 
          0.57733138       0.73362588       0.45215861 
          0.43866681       0.92859946       0.33146531 
          0.61262914       0.90080675       0.51194703 
          0.41205473       0.76851148       0.51099144 
          0.58393347       0.74053280       0.33146531 
          0.43866681       0.92859946       0.21268322 
          0.60249483       0.89996532       0.63281409 
          0.41768401       0.77125610       0.63167151 
          0.58393347       0.74053280       0.21268322 
          0.78464118       0.26979677       0.56985719 
          0.93866681       0.24053280       0.27207426 
          0.75060014       0.09526613       0.27207426 
          0.91154608       0.06666644       0.57286776 
          0.77923998       0.26879292       0.45135036 
          0.93866681       0.24053280       0.39085635 
          0.75060014       0.09526613       0.39085635 
          0.91105274       0.06689954       0.45210484 
          0.77200014       0.26193280       0.33146531 
          0.94665327       0.23433842       0.51111853 
          0.74571514       0.10297099       0.51056593 
          0.91726681       0.07386613       0.33146531 
          0.77200014       0.26193280       0.21268322 
          0.93920361       0.23737501       0.63233597 
          0.75088151       0.10468460       0.63111989 
          0.91726681       0.07386613       0.21268322 
          0.77709666       0.59648707       0.56971046 
          0.93866681       0.57386613       0.27207426 
          0.75060014       0.42859946       0.27207426 
          0.91176655       0.40601102       0.57043742 
          0.77765880       0.60131192       0.45096923 
          0.93866681       0.57386613       0.39085635 
          0.75060014       0.42859946       0.39085635 
          0.91141940       0.40113913       0.45097275 
          0.77200014       0.59526613       0.33146531 
          0.94637079       0.56867944       0.51027907 
          0.74196856       0.43415462       0.51065150 
          0.91726681       0.40719946       0.33146531 
          0.77200014       0.59526613       0.21268322 
          0.94827582       0.58159105       0.63048129 
          0.74000119       0.42110172       0.62674422 
          0.91726681       0.40719946       0.21268322 
          0.77516650       0.93646762       0.57323739 
          0.93866681       0.90719946       0.27207426 
          0.75060014       0.76193280       0.27207426 
          0.90521100       0.73251111       0.57060395 
          0.77879614       0.93565719       0.45212367 
          0.93866681       0.90719946       0.39085635 
          0.75060014       0.76193280       0.39085635 
          0.91012620       0.73402921       0.45110830 
          0.77200014       0.92859946       0.33146531 
          0.94333946       0.89957157       0.51104334 
          0.74305829       0.76776866       0.51162001 
          0.91726681       0.74053280       0.33146531 
          0.77200014       0.92859946       0.21268322 
          0.93994380       0.90516829       0.63023080 
          0.74956275       0.76427918       0.63381278 
          0.91726681       0.74053280       0.21268322 
          0.49321033       0.65270845       0.70673753 
          0.20118934       0.36576496       0.70341950 
          0.21101457       0.71614845       0.70031255 
          0.13234389       0.93539498       0.69658219 
          0.47606180       0.26634648       0.69632479 
          0.56320779       0.06442906       0.69658682 
          0.87942146       0.39770317       0.69751944 
          0.78459713       0.59269352       0.69173720 
          0.82319067       0.98185861       0.70332777 
          0.43718453       0.69156405       0.80574634 
          0.54810286       0.67163830       0.76164280 
          0.36237136       0.58063378       0.79745033 
          0.48275183       0.70149103       0.87699238 
          0.38297708       0.80664918       0.78197673 
          0.61052587       0.75647891       0.75510238 
          0.60291843       0.58447442       0.77573115 
          0.35262575       0.55959715       0.75516060 
          0.39383796       0.51886473       0.81858885 
          0.29087450       0.59328158       0.81497912 
          0.51583161       0.63423812       0.89152956 
          0.53447915       0.76080946       0.88247333 
          0.42056713       0.71670839       0.90336711 
          0.31004269       0.81386993       0.79918663 
          0.42514039       0.86962587       0.79509036 
          0.37568741       0.80892030       0.73779500 
          0.64707090       0.76750605       0.78876864 
          0.65632734       0.74329977       0.72564873 
          0.57458661       0.81972780       0.74616406 
          0.55774748       0.52171192       0.77424228 
          0.66470242       0.57257798       0.73994428 
          0.63091268       0.59186971       0.81147986 
          0.64814352       0.57496993       0.66809296 
          0.17314253       0.42451525       0.71506410 
          0.26801217       0.68547761       0.71489131 
          0.15611901       0.87070161       0.70605452 
          0.50380539       0.20228725       0.70465663 
          0.63135831       0.05755589       0.70562826 
          0.94239890       0.38421455       0.71304990 
          0.81711798       0.53008967       0.69905482 
          0.87103088       0.94127735       0.72073602 
  
  
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         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
      81.51   81.63
      82.40   82.51
   
       3754.26704477 
     614839.04450014 
    -779505.26444915 
       8813.31989995 
     144957.64711919 
    -143809.38955668 
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     181880.35558972 
      25298.55813901 
      25298.57345803 
      25298.56324535 
   
  
  
      86.17   86.18
      86.23   86.23
   
       2329.14958672 
       2329.17612603 
       2329.15843316 
   
  
  
      89.98   89.98
      90.00   90.01
   
      -2227.23341030 
      -2227.36549331 
      -2227.27743797 
   
  
  
     105.43  105.44
     105.53  105.53
   
      -2679.03792786 
      -2679.28470275 
      -2679.12018616 
   
  
  
     118.31  118.31
     119.62  119.62
   
      -2740.60633746 
      -2740.84502089 
      -2740.68589860 
   
  
  
     104.17  104.17
     106.78  106.78
   
      -2146.98666425 
      -2146.91560744 
      -2146.96297865