vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 06 26 
  23:54:43 
 
 
  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      0.77000000      0.32000000      0.99000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           13.83534000       0.00000000       0.00000000 
            0.00000000      13.83534000       0.00000000 
            0.00000000       0.00000000      24.76796000 
    
       4740.99950739 
    
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           0.17083330       0.99910891       0.39099931 
           0.00416663       0.83244224       0.33160827 
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           0.00416663       0.83244224       0.21282618 
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           0.33749996       0.16577557       0.21282618 
           0.50502408       0.33216280       0.62260529 
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           0.34150198       0.49755092       0.45989384 
           0.50416663       0.66577557       0.39099931 
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           0.33749996       0.49910891       0.21282618 
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           0.50416663       0.99910891       0.27221722 
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           0.50416663       0.99910891       0.39099931 
           0.33749996       0.83244224       0.33160827 
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           0.33749996       0.83244224       0.21282618 
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           0.67083330       0.16577557       0.21282618 
           0.83818590       0.33169474       0.62274357 
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           0.83749996       0.66577557       0.39099931 
           0.67083330       0.49910891       0.33160827 
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           0.67083330       0.49910891       0.21282618 
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           0.83749996       0.99910891       0.27221722 
           0.67208381       0.82770188       0.45906707 
           0.83749996       0.99910891       0.39099931 
           0.67083330       0.83244224       0.33160827 
           0.83934867       0.99540039       0.50676556 
           0.67083330       0.83244224       0.21282618 
           0.83735165       0.99831040       0.62254364 
           0.10500497       0.26461540       0.57387417 
           0.26486663       0.23840891       0.27221722 
           0.07679996       0.09314224       0.27221722 
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           0.26486663       0.23840891       0.39099931 
           0.07679996       0.09314224       0.39099931 
           0.23687198       0.06512490       0.45323518 
           0.09819996       0.25980891       0.33160827 
           0.27275202       0.23099416       0.51413827 
           0.07075306       0.09921935       0.51398905 
           0.24346663       0.07174224       0.33160827 
           0.09819996       0.25980891       0.21282618 
           0.26712746       0.23572686       0.63817303 
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           0.24346663       0.07174224       0.21282618 
           0.10526300       0.59724886       0.57333530 
           0.26486663       0.57174224       0.27221722 
           0.07679996       0.42647557       0.27221722 
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           0.07679996       0.42647557       0.39099931 
           0.23766512       0.39817398       0.45332750 
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           0.07093231       0.43270252       0.51392200 
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           0.09819996       0.59314224       0.21282618 
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           0.24346663       0.40507557       0.21282618 
           0.10390873       0.93161228       0.57326940 
           0.26486663       0.90507557       0.27221722 
           0.07679996       0.75980891       0.27221722 
           0.23495457       0.73302883       0.57252602 
           0.10477342       0.93285061       0.45322577 
           0.26486663       0.90507557       0.39099931 
           0.07679996       0.75980891       0.39099931 
           0.23726295       0.73117002       0.45323521 
           0.09819996       0.92647557       0.33160827 
           0.27179960       0.89799640       0.51277088 
           0.07003543       0.76505238       0.51371611 
           0.24346663       0.73840891       0.33160827 
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           0.26396884       0.90559421       0.63848625 
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           0.24346663       0.73840891       0.21282618 
           0.43750565       0.26426188       0.57376993 
           0.59819996       0.23840891       0.27221722 
           0.41013330       0.09314224       0.27221722 
           0.57132166       0.06615961       0.57370261 
           0.43831367       0.26591206       0.45316686 
           0.59819996       0.23840891       0.39099931 
           0.41013330       0.09314224       0.39099931 
           0.57088072       0.06440112       0.45322660 
           0.43153330       0.25980891       0.33160827 
           0.60570618       0.23009011       0.51371309 
           0.40408711       0.09980401       0.51356129 
           0.57679996       0.07174224       0.33160827 
           0.43153330       0.25980891       0.21282618 
           0.59994699       0.23585208       0.63804583 
           0.40877614       0.09435039       0.63829817 
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           0.43726034       0.59770445       0.57726301 
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           0.41013330       0.42647557       0.27221722 
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           0.41013330       0.42647557       0.39099931 
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           0.69408977       0.64539077       0.78740626 
   
  
  
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          1        1        1 
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         0.00000000       0.00000000       1.00000000 
         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
     1062
       -1
       -1
      1767.00000000
        0
        0
        0
        0
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         1
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          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
     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
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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     12.01100000      1.00000000     35.45300000
         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
        12.26120562
         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  
  
 
 
       232 
         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
    C    4
    C    4
    C    4
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    Cl   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                  
       3C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      10H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       1Cl     35.45300000      7.00000000  PAW_PBE Cl 06Sep2000                  
   
  
 
 
  
   
          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 
   
  
  
          0.00483810       0.16532034       0.58999116 
          0.17083330       0.33244224       0.27221722 
          0.00637112       0.16328833       0.45945020 
          0.17083330       0.33244224       0.39099931 
          0.00416663       0.16577557       0.33160827 
          0.17367533       0.33124610       0.50675414 
          0.00416663       0.16577557       0.21282618 
          0.17300824       0.33223796       0.62254069 
          0.00773450       0.49528548       0.58788669 
          0.17083330       0.66577557       0.27221722 
          0.00579848       0.49786756       0.45901216 
          0.17083330       0.66577557       0.39099931 
          0.00416663       0.49910891       0.33160827 
          0.17372722       0.66279043       0.50683404 
          0.00416663       0.49910891       0.21282618 
          0.17090222       0.66551463       0.62263920 
          0.00359962       0.83168014       0.58964740 
          0.17083330       0.99910891       0.27221722 
          0.00609421       0.82934388       0.45969459 
          0.17083330       0.99910891       0.39099931 
          0.00416663       0.83244224       0.33160827 
          0.17203199       0.99727167       0.50655537 
          0.00416663       0.83244224       0.21282618 
          0.17071106       0.99868538       0.62266444 
          0.33753476       0.16541806       0.58912369 
          0.50416663       0.33244224       0.27221722 
          0.33871408       0.16479589       0.45904728 
          0.50416663       0.33244224       0.39099931 
          0.33749996       0.16577557       0.33160827 
          0.50698976       0.32984346       0.50679236 
          0.33749996       0.16577557       0.21282618 
          0.50502408       0.33216280       0.62260529 
          0.34129904       0.50218367       0.59028288 
          0.50416663       0.66577557       0.27221722 
          0.34150198       0.49755092       0.45989384 
          0.50416663       0.66577557       0.39099931 
          0.33749996       0.49910891       0.33160827 
          0.50577583       0.66242402       0.51078327 
          0.33749996       0.49910891       0.21282618 
          0.50538731       0.66746092       0.63233245 
          0.33390008       0.83523361       0.58631533 
          0.50416663       0.99910891       0.27221722 
          0.34017568       0.82953394       0.45884314 
          0.50416663       0.99910891       0.39099931 
          0.33749996       0.83244224       0.33160827 
          0.50490633       0.99857274       0.50669230 
          0.33749996       0.83244224       0.21282618 
          0.50324618       0.99943507       0.62266394 
          0.67144940       0.16525808       0.58927781 
          0.83749996       0.33244224       0.27221722 
          0.67366322       0.16298465       0.45951223 
          0.83749996       0.33244224       0.39099931 
          0.67083330       0.16577557       0.33160827 
          0.84066121       0.32936970       0.50661155 
          0.67083330       0.16577557       0.21282618 
          0.83818590       0.33169474       0.62274357 
          0.67510340       0.49629416       0.58681437 
          0.83749996       0.66577557       0.27221722 
          0.67314831       0.49758215       0.45893771 
          0.83749996       0.66577557       0.39099931 
          0.67083330       0.49910891       0.33160827 
          0.83967427       0.66376838       0.50812255 
          0.67083330       0.49910891       0.21282618 
          0.84106833       0.66201363       0.62578548 
          0.66451275       0.83348981       0.58692655 
          0.83749996       0.99910891       0.27221722 
          0.67208381       0.82770188       0.45906707 
          0.83749996       0.99910891       0.39099931 
          0.67083330       0.83244224       0.33160827 
          0.83934867       0.99540039       0.50676556 
          0.67083330       0.83244224       0.21282618 
          0.83735165       0.99831040       0.62254364 
          0.10500497       0.26461540       0.57387417 
          0.26486663       0.23840891       0.27221722 
          0.07679996       0.09314224       0.27221722 
          0.23830682       0.06584453       0.57337085 
          0.10565034       0.26600262       0.45355131 
          0.26486663       0.23840891       0.39099931 
          0.07679996       0.09314224       0.39099931 
          0.23687198       0.06512490       0.45323518 
          0.09819996       0.25980891       0.33160827 
          0.27275202       0.23099416       0.51413827 
          0.07075306       0.09921935       0.51398905 
          0.24346663       0.07174224       0.33160827 
          0.09819996       0.25980891       0.21282618 
          0.26712746       0.23572686       0.63817303 
          0.07575684       0.09444328       0.63869146 
          0.24346663       0.07174224       0.21282618 
          0.10526300       0.59724886       0.57333530 
          0.26486663       0.57174224       0.27221722 
          0.07679996       0.42647557       0.27221722 
          0.23917211       0.39902895       0.57351911 
          0.10533968       0.59893693       0.45312347 
          0.26486663       0.57174224       0.39099931 
          0.07679996       0.42647557       0.39099931 
          0.23766512       0.39817398       0.45332750 
          0.09819996       0.59314224       0.33160827 
          0.27300200       0.56442312       0.51424785 
          0.07093231       0.43270252       0.51392200 
          0.24346663       0.40507557       0.33160827 
          0.09819996       0.59314224       0.21282618 
          0.26542242       0.57076728       0.63871655 
          0.07719073       0.42575935       0.63824435 
          0.24346663       0.40507557       0.21282618 
          0.10390873       0.93161228       0.57326940 
          0.26486663       0.90507557       0.27221722 
          0.07679996       0.75980891       0.27221722 
          0.23495457       0.73302883       0.57252602 
          0.10477342       0.93285061       0.45322577 
          0.26486663       0.90507557       0.39099931 
          0.07679996       0.75980891       0.39099931 
          0.23726295       0.73117002       0.45323521 
          0.09819996       0.92647557       0.33160827 
          0.27179960       0.89799640       0.51277088 
          0.07003543       0.76505238       0.51371611 
          0.24346663       0.73840891       0.33160827 
          0.09819996       0.92647557       0.21282618 
          0.26396884       0.90559421       0.63848625 
          0.07585660       0.76054660       0.63819836 
          0.24346663       0.73840891       0.21282618 
          0.43750565       0.26426188       0.57376993 
          0.59819996       0.23840891       0.27221722 
          0.41013330       0.09314224       0.27221722 
          0.57132166       0.06615961       0.57370261 
          0.43831367       0.26591206       0.45316686 
          0.59819996       0.23840891       0.39099931 
          0.41013330       0.09314224       0.39099931 
          0.57088072       0.06440112       0.45322660 
          0.43153330       0.25980891       0.33160827 
          0.60570618       0.23009011       0.51371309 
          0.40408711       0.09980401       0.51356129 
          0.57679996       0.07174224       0.33160827 
          0.43153330       0.25980891       0.21282618 
          0.59994699       0.23585208       0.63804583 
          0.40877614       0.09435039       0.63829817 
          0.57679996       0.07174224       0.21282618 
          0.43726034       0.59770445       0.57726301 
          0.59819996       0.57174224       0.27221722 
          0.41013330       0.42647557       0.27221722 
          0.57269732       0.39559854       0.57258186 
          0.43936680       0.59977650       0.45476570 
          0.59819996       0.57174224       0.39099931 
          0.41013330       0.42647557       0.39099931 
          0.57071812       0.39788780       0.45331932 
          0.43153330       0.59314224       0.33160827 
          0.60633873       0.56389834       0.51403122 
          0.40485820       0.43259120       0.51417114 
          0.57679996       0.40507557       0.33160827 
          0.43153330       0.59314224       0.21282618 
          0.60330250       0.56461448       0.63119022 
          0.40974051       0.42566962       0.63859140 
          0.57679996       0.40507557       0.21282618 
          0.43650399       0.93452938       0.57275959 
          0.59819996       0.90507557       0.27221722 
          0.41013330       0.75980891       0.27221722 
          0.57198949       0.73315865       0.57703237 
          0.43882719       0.93273109       0.45335979 
          0.59819996       0.90507557       0.39099931 
          0.41013330       0.75980891       0.39099931 
          0.56997934       0.73067956       0.45496694 
          0.43153330       0.92647557       0.33160827 
          0.60570668       0.89713740       0.51463771 
          0.40356039       0.76619339       0.51377253 
          0.57679996       0.73840891       0.33160827 
          0.43153330       0.92647557       0.21282618 
          0.59918103       0.90520203       0.63773098 
          0.40319422       0.76395604       0.63105772 
          0.57679996       0.73840891       0.21282618 
          0.77119029       0.26414084       0.57336413 
          0.93153330       0.23840891       0.27221722 
          0.74346663       0.09314224       0.27221722 
          0.90530580       0.06575638       0.57392884 
          0.77244553       0.26537334       0.45319756 
          0.93153330       0.23840891       0.39099931 
          0.74346663       0.09314224       0.39099931 
          0.90405922       0.06433233       0.45349751 
          0.76486663       0.25980891       0.33160827 
          0.93939876       0.23056819       0.51395738 
          0.73728331       0.09887411       0.51407182 
          0.91013330       0.07174224       0.33160827 
          0.76486663       0.25980891       0.21282618 
          0.93393638       0.23583363       0.63859103 
          0.74250711       0.09388591       0.63808198 
          0.91013330       0.07174224       0.21282618 
          0.77430795       0.59770649       0.57441712 
          0.93153330       0.57174224       0.27221722 
          0.74346663       0.42647557       0.27221722 
          0.90596540       0.39757865       0.57303176 
          0.77220484       0.59983537       0.45383725 
          0.93153330       0.57174224       0.39099931 
          0.74346663       0.42647557       0.39099931 
          0.90452725       0.39760262       0.45318077 
          0.76486663       0.59314224       0.33160827 
          0.93948963       0.56435575       0.51339460 
          0.73836118       0.43204637       0.51272847 
          0.91013330       0.40507557       0.33160827 
          0.76486663       0.59314224       0.21282618 
          0.93694886       0.56739408       0.63554688 
          0.74543223       0.42423875       0.63859475 
          0.91013330       0.40507557       0.21282618 
          0.77110323       0.93215592       0.57324708 
          0.93153330       0.90507557       0.27221722 
          0.74346663       0.75980891       0.27221722 
          0.90512219       0.73248302       0.57538541 
          0.77160899       0.93221068       0.45334562 
          0.93153330       0.90507557       0.39099931 
          0.74346663       0.75980891       0.39099931 
          0.90351547       0.73134926       0.45369541 
          0.76486663       0.92647557       0.33160827 
          0.93888250       0.89696089       0.51437433 
          0.73694169       0.76566323       0.51406642 
          0.91013330       0.73840891       0.33160827 
          0.76486663       0.92647557       0.21282618 
          0.93380814       0.90433119       0.63820539 
          0.74287655       0.76306264       0.63734417 
          0.91013330       0.73840891       0.21282618 
          0.51191730       0.67288392       0.70574913 
          0.46289375       0.66428985       0.81534545 
          0.39878457       0.55181865       0.80040165 
          0.49842903       0.67027770       0.88121772 
          0.40230359       0.77474265       0.80007523 
          0.38107878       0.54776417       0.76076691 
          0.43771763       0.48715855       0.80880744 
          0.33708163       0.55050400       0.82225564 
          0.53831108       0.60830278       0.88936649 
          0.53733370       0.73585677       0.88997831 
          0.44150520       0.67100550       0.90551015 
          0.33732016       0.77747094       0.82014158 
          0.44251439       0.83962770       0.81147648 
          0.38854019       0.77559328       0.75909361 
          0.61955411       0.68712279       0.70514494 
          0.69408977       0.64539077       0.78740626 
  
  
     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 
     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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     F  F  F 
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     F  F  F 
     F  F  F 
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     F  F  F 
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     F  F  F 
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         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
      40.29   40.28
      43.68   43.66
   
       3521.28569793 
     627022.80178497 
    -787659.35138421 
       8528.07882747 
     142058.67365290 
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          0.01044339 
      -6199.70152937 
     178098.53667956 
      24476.64779775 
      24476.63735437 
      24476.64431663 
   
  
  
      46.60   46.59
      46.60   46.59
   
       2325.17450911 
       2325.20093325 
       2325.18331716 
   
  
  
      49.62   49.61
      49.63   49.62
   
      -2120.52601969 
      -2120.51820979 
      -2120.52341639 
   
  
  
      57.90   57.90
      57.91   57.91
   
      -2554.37956242 
      -2554.37134835 
      -2554.37682439 
   
  
  
      63.37   63.35
      63.79   63.77
   
      -2613.88598292 
      -2613.87856197 
      -2613.88350927 
   
  
  
      55.59   55.58
      58.37   58.36
   
      -2000.27549094 
      -2000.30913593 
      -2000.28670594 
   
  
  
      55.43   55.41
      58.33   58.32
   
      -1988.39891714 
      -1988.44753967 
      -1988.41512465 
   
  
  
      59.07   59.05
      61.49   61.47
   
      -1959.95182976 
      -1960.01907499 
      -1959.97424484 
   
  
  
      56.58   56.58
      58.71   58.71
   
      -1960.58929491 
      -1960.65045143 
      -1960.60968042 
   
  
  
      57.24   57.22
      60.11   60.09
   
      -1958.95849917 
      -1959.01289061 
      -1958.97662965 
   
  
  
      54.45   54.45
      57.28   57.27
   
      -1959.12127192 
      -1959.16997139 
      -1959.13750507 
   
  
  
      56.25   56.23
      59.05   59.03
   
      -1959.07574169 
      -1959.11298864 
      -1959.08815734 
   
  
  
      57.20   57.21
      60.51   60.51
   
      -1959.02183928 
      -1959.07118819 
      -1959.03828892 
   
  
  
      56.81   56.79
      60.15   60.13
   
      -1959.00322112 
      -1959.07002548 
      -1959.02548924 
   
  
  
      57.91   57.89
      62.15   62.13
   
      -1958.98832550 
      -1959.04916176 
      -1959.00860425 
   
  
  
      57.37   57.36
      61.89   61.86
   
      -1958.98806735 
      -1959.05663188 
      -1959.01092219 
   
  
  
      56.90   56.89
      61.10   61.08
   
      -1958.98974913 
      -1959.05046785 
      -1959.00998870 
   
  
  
      55.93   55.90
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      -1958.98950282 
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      53.64   53.63
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      -1958.99321481 
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      52.38   52.36
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      -1959.00086799 
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      52.23   52.21
      54.22   54.20
   
      -1959.00458997 
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      54.16   54.16
      56.17   56.17
   
      -1959.00720951 
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      49.22   49.20
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      -1959.00940788 
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      47.22   47.20
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      -1959.01169157 
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      46.70   46.69
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      -1959.01327946 
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      42.70   42.69
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      -1959.01410731 
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      38.41   38.40
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      -1959.01468944 
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      40.15   40.14
      42.79   42.78
   
      -1959.01522145 
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      38.76   38.77
      43.57   43.58
   
      -1959.01545634 
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      36.39   36.38
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      -1959.01558491 
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      34.36   34.36
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      -1959.01565998 
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      30.79   30.80
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      -1959.01568890 
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      26.99   26.99
      29.25   29.25
   
      -1959.01571296 
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      26.22   26.21
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       3521.28569793 
     627022.80178497 
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       8592.14037884 
     201727.42531519 
    -200353.13961127 
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       4740.99950739 
    
            0.07227867       0.00000000       0.00000000 
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           0.91013330       0.73840891       0.33160827 
           0.76486663       0.92647557       0.21282618 
           0.93380814       0.90433119       0.63820539 
           0.74287655       0.76306264       0.63734417 
           0.91013330       0.73840891       0.21282618 
           0.51191730       0.67288392       0.70574913 
           0.46289375       0.66428985       0.81534545 
           0.39878457       0.55181865       0.80040165 
           0.49842903       0.67027770       0.88121772 
           0.40230359       0.77474265       0.80007523 
           0.38107878       0.54776417       0.76076691 
           0.43771763       0.48715855       0.80880744 
           0.33708163       0.55050400       0.82225564 
           0.53831108       0.60830278       0.88936649 
           0.53733370       0.73585677       0.88997831 
           0.44150520       0.67100550       0.90551015 
           0.33732016       0.77747094       0.82014158 
           0.44251439       0.83962770       0.81147648 
           0.38854019       0.77559328       0.75909361 
           0.61955411       0.68712279       0.70514494 
           0.69408977       0.64539077       0.78740626 
   
  
  
         -0.02768516      -0.04139945      -0.01872292 
         -0.00997182       0.00908466      -2.34883363 
         -0.01210547      -0.01413362       0.00497157 
          0.09372030      -0.08398454      -0.85776694 
         -0.07475704       0.05372768       1.43162054 
          0.01748522      -0.00980190      -0.02377056 
          0.00318645      -0.00783057       3.26976450 
          0.03851105      -0.06878077      -0.08051629 
          0.06301541      -0.11443650      -0.16189419 
         -0.01225269       0.00397390      -2.34815360 
          0.00468627      -0.01469818      -0.01572793 
          0.20579176      -0.21631204      -0.92018174 
         -0.02075754       0.03698317       1.35375614 
          0.02590790       0.00667858      -0.04486477 
          0.00093891      -0.00363412       3.26251241 
          0.05466793       0.03439493      -0.11275382 
         -0.02101029       0.14598921      -0.03243728 
         -0.01578348       0.00735183      -2.33603878 
         -0.00850346       0.01206287      -0.00963697 
          0.17070110      -0.19240305      -0.91046567 
         -0.05897517       0.11106785       1.47135993 
          0.01616202      -0.00789317      -0.00517692 
          0.00073547       0.00269843       3.27380143 
          0.02842176       0.01318569      -0.05246922 
          0.06021441      -0.06494753      -0.00710787 
          0.00008816       0.01275193      -2.34602001 
          0.02848799      -0.03488840       0.04700403 
          0.20694526      -0.21000417      -0.88722562 
         -0.03146712       0.02430963       1.37985221 
          0.00990017      -0.01061557       0.01119901 
         -0.00492155      -0.00453297       3.27450826 
          0.06425208      -0.01366184      -0.02612230 
          0.14055255       0.04860526      -0.10919914 
         -0.00019770      -0.00278137      -2.37691259 
          0.02600994       0.01401013       0.00806103 
          0.22258803      -0.18453194      -0.25332787 
         -0.12271481       0.06269491       1.48546469 
          0.07002617       0.07250908       0.09917350 
         -0.00760695      -0.00678867       3.28887504 
         -0.05096867       0.00541987       0.02213614 
          0.15931586      -0.03405805       0.02599952 
          0.00186364       0.01183001      -2.34187098 
          0.02602615       0.01015163       0.02088143 
          0.19983376      -0.16204209      -0.89114676 
         -0.12040410       0.11328311       1.35616141 
          0.13421236      -0.11997768       0.06757758 
         -0.01112274       0.00868000       3.28657945 
          0.18526996      -0.17392901      -0.01391246 
         -0.01025314      -0.06078491       0.00674123 
         -0.01760287       0.01020699      -2.34909851 
         -0.01062542      -0.02348339       0.02853045 
          0.17303468      -0.20143384      -0.93395256 
         -0.09006561       0.08122589       1.45757230 
         -0.03504493      -0.01874451      -0.00833126 
          0.00583632       0.00232757       3.27266593 
         -0.07153590      -0.01099277       0.02116657 
         -0.14685723      -0.01767789       0.05659301 
         -0.01306388       0.00396589      -2.37203432 
         -0.01580879       0.00608743       0.02296478 
          0.18004750      -0.15436514      -0.69665970 
         -0.06778825       0.02557619       1.34543450 
         -0.11343216       0.11351344      -0.08131792 
          0.01109319       0.00221289       3.26330852 
         -1.24793398       1.21380704      -0.70241765 
          0.72061376      -0.64846114       0.75633035 
         -0.01180893       0.01080176      -2.35277340 
         -0.08682459       0.07468692       0.23056812 
          0.19286226      -0.22287295      -0.80123348 
         -0.07217168       0.16246632       1.37720796 
         -0.07316560      -0.02882271       0.06003538 
          0.00827152       0.01304079       3.26478145 
         -0.16103161      -0.10349154      -0.00442903 
          0.01829211       0.02404235       0.02452778 
          2.31330580      -2.32222763      -0.84887882 
         -2.29776559       2.30395455      -0.85155317 
         -0.01470139      -0.00173351       0.01568731 
          0.00938854       0.00763782      -0.00289755 
          1.74253594      -1.74982661       0.11651043 
         -1.81257819       1.82500300       0.24432411 
         -0.00983488      -0.00504021      -0.00916821 
          1.81374514       1.82125318       0.15154332 
         -0.02076410       0.01420987       0.00518366 
         -0.00304236       0.00506091       0.00129501 
         -1.80705302      -1.79338049       0.13791114 
         -0.35144179      -0.34350508      -0.23120076 
         -0.04600476       0.05537559       0.05488409 
          0.01124730      -0.00164245       0.02385058 
          0.35335367       0.35006381      -0.23719485 
         -0.03039777      -0.02633830       0.02956548 
          2.31372012      -2.31491932      -0.85674633 
         -2.30391218       2.30687941      -0.84259956 
         -0.02440167      -0.01273816       0.03393688 
          0.00757984       0.00041482       0.00679208 
          1.71425455      -1.66594334       0.03903122 
         -1.77620777       1.77969181       0.22952293 
         -0.00965947      -0.00546325       0.00142614 
          1.77757726       1.79328335       0.13359753 
         -0.03258041       0.00914618       0.01299168 
         -0.02990170       0.03001796       0.05673300 
         -1.80744963      -1.80341204       0.14367587 
         -0.34847170      -0.34955072      -0.23179201 
         -0.03912157       0.04197429       0.11435075 
         -0.02852684       0.04727771       0.01472922 
          0.35436936       0.36029562      -0.23666858 
         -0.02403597      -0.03531215       0.01244474 
          2.32111220      -2.31510219      -0.84935413 
         -2.29564262       2.30572291      -0.85526302 
         -0.04931444      -0.04642998       0.02913030 
         -0.00264971      -0.00606550      -0.00714516 
          1.70658279      -1.69933206       0.03474516 
         -1.81616082       1.80266266       0.26897964 
         -0.02109316      -0.01973084       0.01285769 
          1.79797093       1.80307493       0.13184652 
         -0.02466974       0.00697009      -0.02575919 
         -0.00309564      -0.00806264       0.02298502 
         -1.78885973      -1.79760157       0.13614883 
         -0.35109843      -0.35327746      -0.23326078 
         -0.05037015       0.04320904       0.08163468 
         -0.00276855      -0.04288000       0.08817951 
          0.35560444       0.34057768      -0.24146507 
         -0.00073098       0.01555289       0.01105036 
          2.30714818      -2.32026834      -0.85626034 
         -2.31789058       2.30881771      -0.84796075 
          0.01769709       0.05271706      -0.01675206 
          0.00276858       0.01192940      -0.00794926 
          1.68209768      -1.68989455       0.03234266 
         -1.82384875       1.80535244       0.22395625 
          0.00534561       0.02678657      -0.03511848 
          1.79443173       1.80975287       0.13167700 
          0.00267718       0.00957739      -0.00586463 
         -0.01894055       0.02052825      -0.02911980 
         -1.79818321      -1.80453404       0.12781249 
         -0.34352648      -0.34529900      -0.23571997 
         -0.02677126       0.02736995       0.02156892 
         -0.08142117       0.07999756       0.02078653 
          0.35503713       0.34637072      -0.22944990 
         -0.16341982      -0.12507007      -0.07034967 
          2.31106098      -2.31162009      -0.84133540 
         -2.31324746       2.30204468      -0.85605739 
         -0.01202585      -0.00735748       0.01006413 
         -0.03507252      -0.03108919      -0.03120134 
          1.69610000      -1.67633478       0.11250248 
         -1.79778468       1.83721613       0.27856902 
         -0.00710092      -0.00537702      -0.00463448 
          1.84882924       1.84754014       0.18759367 
          0.03699603      -0.02518803      -0.03172085 
         -0.00768500      -0.00372851       0.00649966 
         -1.78548924      -1.77097823       0.13949917 
         -0.34301688      -0.34859262      -0.23420872 
          0.23596150      -0.20415349      -0.21963524 
         -0.02818961       0.00796253       0.05962801 
          0.35354436       0.35595772      -0.23281195 
         -0.04722613      -0.00893584      -0.02109240 
          2.31581943      -2.31552645      -0.84411761 
         -2.31152598       2.30805487      -0.84588655 
         -0.11562353      -0.07862066      -0.14688544 
         -0.02956071      -0.00353582      -0.03297339 
          1.69758523      -1.75725417       0.04106128 
         -1.80004085       1.79479187       0.30190900 
         -0.04646100      -0.05457573      -0.02392859 
          1.79698893       1.78341827       0.13717287 
         -0.01145499       0.01912517      -0.08364140 
         -0.03367783       0.01238644      -0.03686534 
         -1.83131051      -1.84461034       0.19678637 
         -0.34470944      -0.35791896      -0.24018746 
         -0.30833244       0.30724732       0.09285434 
         -0.26192981       0.16067921      -0.11578922 
          0.35109737       0.33879012      -0.22890316 
          0.01946821       0.02522627       0.00630237 
          2.32195092      -2.32385348      -0.85101193 
         -2.30348787       2.30144168      -0.85472873 
          0.04624270       0.03571550      -0.01170889 
          0.00507977       0.01095718      -0.00212608 
          1.72782605      -1.72448879       0.05378775 
         -1.80506229       1.80246393       0.25112301 
          0.01883536       0.02195623      -0.02325764 
          1.80716450       1.81877800       0.13820665 
         -0.00148841       0.00856679       0.00705952 
         -0.00118177       0.01869178      -0.01613393 
         -1.81427656      -1.79554344       0.13380088 
         -0.35210745      -0.34764903      -0.22608349 
          0.01989256       0.00919600       0.01190086 
         -0.00821479       0.04245812      -0.01451088 
          0.34102640       0.34927188      -0.22761807 
          0.28309950       0.11739864       0.14832734 
          2.31938419      -2.31407901      -0.84515083 
         -2.31119651       2.31033153      -0.84088152 
          0.06048800       0.05631547       0.00771189 
          0.01824626       0.00186713       0.01266839 
          1.72278665      -1.72410685       0.14693648 
         -1.80395285       1.83061009       0.25382561 
          0.01066261       0.00571274      -0.00149832 
          1.80616727       1.81811251       0.17679356 
          0.01880269      -0.01510480       0.02531230 
          0.01609468      -0.00514247      -0.02079126 
         -1.80943047      -1.78304160       0.14590029 
         -0.35321036      -0.35229436      -0.22478970 
          0.00918629       0.00936110       0.38610070 
          0.06063733      -0.01299284       0.00230126 
          0.34571204       0.35737688      -0.22724029 
          0.13714707       0.17086527      -0.04812046 
          2.31902012      -2.30936804      -0.85634540 
         -2.30690028       2.31016867      -0.84247023 
         -0.04680574      -0.27585253       0.12839077 
          0.03921249       0.03020856      -0.02569544 
          1.67314310      -1.68932217       0.02139439 
         -1.85333383       1.79087290       0.30845175 
          0.00620778      -0.01495841       0.01079033 
          1.78040503       1.78219942       0.13203054 
          0.02850733      -0.03668921       0.01440101 
          0.07643246      -0.06393184      -0.13363773 
         -1.84322788      -1.83989216       0.16487046 
         -0.35458897      -0.35569347      -0.22820585 
          0.12109371      -0.08624128      -0.02404413 
          0.29226856      -0.56289100      -0.37173747 
          0.34222997       0.33978111      -0.22336599 
          3.63896055       0.69018514       0.36808346 
          0.02643350      -0.64756523      -2.83383576 
          3.12350438       0.44263512       0.21449879 
          3.83130992       0.93530244       0.09001932 
          2.10797683       0.95966499      -0.29873533 
         -0.90312470      -0.09710710      -3.43083874 
          0.82007348      -0.85411783       0.43715407 
         -3.10393996       0.09040051       2.13297175 
          1.52666414      -1.58446214       0.88434667 
          0.71762503       0.38912528       0.15728248 
         -4.05360976      -0.06116796       2.73581922 
         -2.51509714      -0.08922172       1.53311919 
          0.24241880       0.05680512      -0.03423565 
         -0.54993708       0.42685061      -2.54558078 
         -3.36230096      -0.83453467       1.18790363 
         -1.22002183       0.32448543      -0.49285046 
  
  
        -27.59713774       0.72581189       0.65949355 
          0.72581057     -26.95138926      -0.15827633 
          0.65949418      -0.15827581     -37.43086643 
  
  
     -1959.01571922 
     -1959.08352662 
     -1959.03832169 
  
   1805.87 1805.45
  
   
    band
    kpoint
    spin
    eigene
    occ
    
     
      
         -57.5346    1.0000 
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