vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 06 26 
  23:52:13 
 
 
  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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          0.00000000       0.00000000       0.00000000 
  
  
          1.00000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
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         1
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     T  
     T  
   
   
     T  
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      -100
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         0
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         1
     F  
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         -1.00000000
     F  
          0.00000000      0.00000000      1.00000000
     F  
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     F  
   
   
     F  
     F  
   
   
        60
        -5
         2
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      T  
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          4
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     F  
     F  
         0
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          0.00000000
   
  
  
       70
       70
      126
      140
      140
      252
    F  
  
  
        0
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        2
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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 
   
  
  
          0.99945941       0.16262323       0.59330716 
          0.16541566       0.32975272       0.27555990 
          0.99783466       0.16391303       0.46277933 
          0.16541566       0.32975272       0.39434199 
          0.99874899       0.16308605       0.33495095 
          0.16575899       0.33094985       0.51008528 
          0.99874899       0.16308605       0.21616886 
          0.16650845       0.33035386       0.62583495 
          0.00037360       0.49430584       0.59136521 
          0.16541566       0.66308605       0.27555990 
          0.99798411       0.49740976       0.46261051 
          0.16541566       0.66308605       0.39434199 
          0.99874899       0.49641939       0.33495095 
          0.16409203       0.66397870       0.51009708 
          0.99874899       0.49641939       0.21616886 
          0.16506917       0.66309425       0.62578533 
          0.99701010       0.82859668       0.59341347 
          0.16541566       0.99641939       0.27555990 
          0.99714775       0.83049098       0.46317415 
          0.16541566       0.99641939       0.39434199 
          0.99874899       0.82975272       0.33495095 
          0.16331743       0.99776092       0.50999050 
          0.99874899       0.82975272       0.21616886 
          0.16477134       0.99570989       0.62607597 
          0.33127803       0.16277442       0.59286797 
          0.49874899       0.32975272       0.27555990 
          0.33119673       0.16402254       0.46277355 
          0.49874899       0.32975272       0.39434199 
          0.33208232       0.16308605       0.33495095 
          0.49778163       0.33085258       0.51005047 
          0.33208232       0.16308605       0.21616886 
          0.49853026       0.32914119       0.62592361 
          0.33542420       0.49966499       0.59370045 
          0.49874899       0.66308605       0.27555990 
          0.33226217       0.49858792       0.46344784 
          0.49874899       0.66308605       0.39434199 
          0.33208232       0.49641939       0.33495095 
          0.49712619       0.66339643       0.51400862 
          0.33208232       0.49641939       0.21616886 
          0.50032047       0.66464491       0.63561348 
          0.32837478       0.83266360       0.58976655 
          0.49874899       0.99641939       0.27555990 
          0.33136542       0.83019375       0.46213258 
          0.49874899       0.99641939       0.39434199 
          0.33208232       0.82975272       0.33495095 
          0.49757781       0.99738422       0.51008124 
          0.33208232       0.82975272       0.21616886 
          0.49780344       0.99658524       0.62606218 
          0.66493639       0.16273419       0.59246438 
          0.83208232       0.32975272       0.27555990 
          0.66437666       0.16366726       0.46278033 
          0.83208232       0.32975272       0.39434199 
          0.66541566       0.16308605       0.33495095 
          0.83185460       0.32968091       0.50975101 
          0.66541566       0.16308605       0.21616886 
          0.83251092       0.32832387       0.62567243 
          0.66887418       0.49265518       0.58993088 
          0.83208232       0.66308605       0.27555990 
          0.66459875       0.49832822       0.46233488 
          0.83208232       0.66308605       0.39434199 
          0.66541566       0.49641939       0.33495095 
          0.83164724       0.66465297       0.51140316 
          0.66541566       0.49641939       0.21616886 
          0.83073534       0.66025731       0.62909662 
          0.66116563       0.82938546       0.59225416 
          0.83208232       0.99641939       0.27555990 
          0.66321196       0.82878130       0.46304203 
          0.83208232       0.99641939       0.39434199 
          0.66541566       0.82975272       0.33495095 
          0.83022394       0.99649733       0.51001624 
          0.66541566       0.82975272       0.21616886 
          0.83117998       0.99642330       0.62570929 
          0.09856508       0.26244088       0.57722085 
          0.25944899       0.23571939       0.27555990 
          0.07138232       0.09045272       0.27555990 
          0.23184769       0.06343636       0.57683157 
          0.09955949       0.26380722       0.45687346 
          0.25944899       0.23571939       0.39434199 
          0.07138232       0.09045272       0.39434199 
          0.23060839       0.06284228       0.45670420 
          0.09278232       0.25711939       0.33495095 
          0.26603923       0.22910453       0.51745651 
          0.06403017       0.09760544       0.51765264 
          0.23804899       0.06905272       0.33495095 
          0.09278232       0.25711939       0.21616886 
          0.26043481       0.23376829       0.64172811 
          0.06960980       0.09187256       0.64219229 
          0.23804899       0.06905272       0.21616886 
          0.09891585       0.59540425       0.57658298 
          0.25944899       0.56905272       0.27555990 
          0.07138232       0.42378605       0.27555990 
          0.23284467       0.39716858       0.57689704 
          0.09923061       0.59691562       0.45646099 
          0.25944899       0.56905272       0.39434199 
          0.07138232       0.42378605       0.39434199 
          0.23158512       0.39616025       0.45672924 
          0.09278232       0.59045272       0.33495095 
          0.26634524       0.56308901       0.51766314 
          0.06453116       0.43073990       0.51720467 
          0.23804899       0.40238605       0.33495095 
          0.09278232       0.59045272       0.21616886 
          0.25908751       0.56859867       0.64219975 
          0.07071232       0.42383808       0.64157865 
          0.23804899       0.40238605       0.21616886 
          0.09729238       0.92896166       0.57691296 
          0.25944899       0.90238605       0.27555990 
          0.07138232       0.75711939       0.27555990 
          0.22863015       0.73128203       0.57588173 
          0.09849298       0.93080857       0.45663722 
          0.25944899       0.90238605       0.39434199 
          0.07138232       0.75711939       0.39434199 
          0.23093757       0.72932123       0.45662820 
          0.09278232       0.92378605       0.33495095 
          0.26512679       0.89626638       0.51611167 
          0.06311948       0.76350250       0.51735013 
          0.23804899       0.73571939       0.33495095 
          0.09278232       0.92378605       0.21616886 
          0.25806948       0.90319582       0.64221153 
          0.06953877       0.75796548       0.64227738 
          0.23804899       0.73571939       0.21616886 
          0.43074874       0.26206273       0.57709536 
          0.59278232       0.23571939       0.27555990 
          0.40471566       0.09045272       0.27555990 
          0.56534086       0.06391135       0.57691256 
          0.43219846       0.26384972       0.45658185 
          0.59278232       0.23571939       0.39434199 
          0.40471566       0.09045272       0.39434199 
          0.56459855       0.06238780       0.45655022 
          0.42611566       0.25711939       0.33495095 
          0.59901507       0.22853695       0.51710654 
          0.39757349       0.09776607       0.51707910 
          0.57138232       0.06905272       0.33495095 
          0.42611566       0.25711939       0.21616886 
          0.59350989       0.23339820       0.64152175 
          0.40252706       0.09226190       0.64176128 
          0.57138232       0.06905272       0.21616886 
          0.43130357       0.59555922       0.58114765 
          0.59278232       0.56905272       0.27555990 
          0.40471566       0.42378605       0.27555990 
          0.56625949       0.39322094       0.57610667 
          0.43313113       0.59779762       0.45821129 
          0.59278232       0.56905272       0.39434199 
          0.40471566       0.42378605       0.39434199 
          0.56444640       0.39596161       0.45670077 
          0.42611566       0.59045272       0.33495095 
          0.59981324       0.56179249       0.51753958 
          0.39814353       0.43122711       0.51789386 
          0.57138232       0.40238605       0.33495095 
          0.42611566       0.59045272       0.21616886 
          0.59805289       0.56178675       0.63496238 
          0.40369980       0.42345637       0.64219659 
          0.57138232       0.40238605       0.21616886 
          0.43047497       0.93190309       0.57613766 
          0.59278232       0.90238605       0.27555990 
          0.40471566       0.75711939       0.27555990 
          0.56496600       0.73111263       0.58068724 
          0.43242727       0.93056239       0.45661758 
          0.59278232       0.90238605       0.39434199 
          0.40471566       0.75711939       0.39434199 
          0.56374815       0.72836354       0.45846271 
          0.42611566       0.92378605       0.33495095 
          0.59877330       0.89570813       0.51734857 
          0.39684151       0.76431502       0.51729216 
          0.57138232       0.73571939       0.33495095 
          0.42611566       0.92378605       0.21616886 
          0.59252015       0.90416604       0.64233789 
          0.39665756       0.76110136       0.63474664 
          0.57138232       0.73571939       0.21616886 
          0.76475429       0.26165379       0.57647956 
          0.92611566       0.23571939       0.27555990 
          0.73804899       0.09045272       0.27555990 
          0.89937043       0.06363263       0.57723513 
          0.76616007       0.26330730       0.45643111 
          0.92611566       0.23571939       0.39434199 
          0.73804899       0.09045272       0.39434199 
          0.89803000       0.06229524       0.45683630 
          0.75944899       0.25711939       0.33495095 
          0.93266893       0.22892138       0.51717408 
          0.73062845       0.09743684       0.51736687 
          0.90471566       0.06905272       0.33495095 
          0.75944899       0.25711939       0.21616886 
          0.92783330       0.23334956       0.64208942 
          0.73653112       0.09210368       0.64146311 
          0.90471566       0.06905272       0.21616886 
          0.76750561       0.59441007       0.57749554 
          0.92611566       0.56905272       0.27555990 
          0.73804899       0.42378605       0.27555990 
          0.89956955       0.39536323       0.57631861 
          0.76626451       0.59777904       0.45743378 
          0.92611566       0.56905272       0.39434199 
          0.73804899       0.42378605       0.39434199 
          0.89828433       0.39551694       0.45652701 
          0.75944899       0.59045272       0.33495095 
          0.93324012       0.56239703       0.51709131 
          0.73149735       0.42999717       0.51624480 
          0.90471566       0.40238605       0.33495095 
          0.75944899       0.59045272       0.21616886 
          0.93044708       0.56563661       0.63923066 
          0.73949953       0.42129659       0.64228525 
          0.90471566       0.40238605       0.21616886 
          0.76425964       0.93093377       0.57649672 
          0.92611566       0.90238605       0.27555990 
          0.73804899       0.75711939       0.27555990 
          0.89924667       0.72998597       0.57937138 
          0.76555132       0.93025588       0.45668551 
          0.92611566       0.90238605       0.39434199 
          0.73804899       0.75711939       0.39434199 
          0.89763492       0.72930406       0.45705828 
          0.75944899       0.92378605       0.33495095 
          0.93195469       0.89526887       0.51781037 
          0.73070770       0.76386980       0.51770865 
          0.90471566       0.73571939       0.33495095 
          0.75944899       0.92378605       0.21616886 
          0.92656356       0.90154272       0.64222350 
          0.73627200       0.76132618       0.63879680 
          0.90471566       0.73571939       0.21616886 
          0.50918521       0.67325923       0.70961556 
          0.46393853       0.69486393       0.78530349 
          0.76265854       0.65132230       0.74096350 
          0.36215244       0.61034049       0.78942029 
          0.53828160       0.67451299       0.84433052 
          0.42514990       0.82284974       0.78108121 
          0.82427478       0.72570730       0.75794749 
          0.77754075       0.55720347       0.76184761 
          0.32096429       0.61411196       0.75301154 
          0.38469415       0.53530599       0.79527639 
          0.31597050       0.62806202       0.82228449 
          0.56415178       0.60057287       0.84620429 
          0.59811706       0.72422523       0.84418192 
          0.49856840       0.68573526       0.88008026 
          0.38423549       0.83964501       0.81480209 
          0.48344615       0.87230769       0.77905791 
          0.38346844       0.83615681       0.74657762 
          0.82442892       0.73337071       0.79711871 
          0.88844062       0.70578681       0.74595083 
          0.80924965       0.79531135       0.74272877 
          0.72851782       0.50481477       0.74895391 
          0.84106804       0.53152932       0.75010371 
          0.77644661       0.56275208       0.80132211 
          0.69590748       0.66259609       0.72132842 
  
  
     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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         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
      44.82   44.81
      46.29   46.28
   
       3562.86108064 
     623502.28749515 
    -784422.11642555 
       8570.10191051 
     142168.17908458 
    -141005.46113447 
         -0.02824683 
      -6083.27291428 
     178322.42096012 
      24614.97180986 
      24615.00005669 
      24614.98122547 
   
  
  
      48.87   48.87
      48.87   48.87
   
       2291.04669880 
       2291.09250649 
       2291.06196803 
   
  
  
      50.61   50.61
      50.62   50.61
   
      -2166.49134269 
      -2166.43492373 
      -2166.47253637 
   
  
  
      60.31   60.30
      60.32   60.30
   
      -2607.15131004 
      -2607.09489108 
      -2607.13250372 
   
  
  
      65.72   65.70
      66.10   66.09
   
      -2667.22006127 
      -2667.16364231 
      -2667.20125495 
   
  
  
      57.87   57.86
      59.89   59.87
   
      -2049.91831325 
      -2049.97023898 
      -2049.93562183 
   
  
  
      58.21   58.20
      60.53   60.51
   
      -2037.70372921 
      -2037.75498871 
      -2037.72081571 
   
  
  
      61.07   61.06
      62.98   62.97
   
      -2010.04682771 
      -2010.06974943 
      -2010.05446828 
   
  
  
      58.71   58.70
      60.44   60.44
   
      -2009.72938987 
      -2009.78646213 
      -2009.74841396 
   
  
  
      59.92   59.92
      61.51   61.52
   
      -2008.06941939 
      -2008.10634055 
      -2008.08172644 
   
  
  
      55.99   55.98
      57.50   57.49
   
      -2008.03991096 
      -2008.08442130 
      -2008.05474774 
   
  
  
      56.29   56.28
      58.19   58.18
   
      -2008.07155742 
      -2008.10678859 
      -2008.08330114 
   
  
  
      59.05   59.05
      61.09   61.09
   
      -2007.99134339 
      -2008.03216340 
      -2008.00495006 
   
  
  
      57.07   57.06
      59.37   59.36
   
      -2007.94503999 
      -2008.00558109 
      -2007.96522035 
   
  
  
      60.71   60.69
      62.25   62.24
   
      -2007.94734561 
      -2007.99480458 
      -2007.96316527 
   
  
  
      58.54   58.52
      60.11   60.10
   
      -2007.92579873 
      -2007.98487725 
      -2007.94549157 
   
  
  
      58.24   58.22
      59.84   59.83
   
      -2007.91433401 
      -2007.96751069 
      -2007.93205957 
   
  
  
      58.01   58.00
      59.60   59.58
   
      -2007.91416316 
      -2007.95536158 
      -2007.92789597 
   
  
  
      54.97   54.96
      56.52   56.52
   
      -2007.91252800 
      -2007.95728223 
      -2007.92744608 
   
  
  
      52.06   52.05
      53.98   53.97
   
      -2007.91990403 
      -2007.96507992 
      -2007.93496266 
   
  
  
      57.31   57.29
      58.86   58.84
   
      -2007.92167807 
      -2007.96906333 
      -2007.93747315 
   
  
  
      55.57   55.55
      57.10   57.09
   
      -2007.92360034 
      -2007.97033586 
      -2007.93917884 
   
  
  
      52.70   52.69
      54.28   54.27
   
      -2007.92591647 
      -2007.97053160 
      -2007.94078818 
   
  
  
      50.43   50.42
      52.00   51.99
   
      -2007.92839496 
      -2007.97435695 
      -2007.94371562 
   
  
  
      47.68   47.67
      49.36   49.35
   
      -2007.93061649 
      -2007.97654876 
      -2007.94592725 
   
  
  
      46.34   46.33
      48.18   48.17
   
      -2007.93177104 
      -2007.97777177 
      -2007.94710461 
   
  
  
      41.17   41.17
      42.80   42.80
   
      -2007.93245787 
      -2007.97821166 
      -2007.94770913 
   
  
  
      42.78   42.77
      44.59   44.59
   
      -2007.93325553 
      -2007.97904399 
      -2007.94851835 
   
  
  
      39.45   39.44
      42.06   42.05
   
      -2007.93359499 
      -2007.97936749 
      -2007.94885249 
   
  
  
      36.34   36.33
      39.42   39.41
   
      -2007.93368346 
      -2007.97949172 
      -2007.94895288 
   
  
  
      34.99   34.98
      37.00   37.00
   
      -2007.93375084 
      -2007.97962483 
      -2007.94904217 
   
  
  
      34.67   34.66
      36.36   36.35
   
      -2007.93379132 
      -2007.97962525 
      -2007.94906929 
   
  
  
      33.70   33.69
      35.66   35.65
   
      -2007.93381572 
      -2007.97960590 
      -2007.94907911 
   
  
  
      31.71   31.71
      33.68   33.68
   
      -2007.93382836 
      -2007.97960773 
      -2007.94908815 
   
  
  
      25.78   25.77
      26.88   26.88
   
       3562.86108064 
     623502.28749515 
    -786928.29548205 
       8639.25678837 
     202883.31598550 
    -201511.99539445 
          0.04578210 
     -30477.83104998 
     178322.42096012 
      -2007.93383459 
      -2007.97961670 
      -2007.94909530 
   
  
  
   
    
           13.83534000       0.00000000       0.00000000 
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            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 
    
   
   
           0.99945941       0.16262323       0.59330716 
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           0.75944899       0.59045272       0.33495095 
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           0.90471566       0.40238605       0.21616886 
           0.76425964       0.93093377       0.57649672 
           0.92611566       0.90238605       0.27555990 
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           0.73804899       0.75711939       0.39434199 
           0.89763492       0.72930406       0.45705828 
           0.75944899       0.92378605       0.33495095 
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           0.73070770       0.76386980       0.51770865 
           0.90471566       0.73571939       0.33495095 
           0.75944899       0.92378605       0.21616886 
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           0.73627200       0.76132618       0.63879680 
           0.90471566       0.73571939       0.21616886 
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           0.46393853       0.69486393       0.78530349 
           0.76265854       0.65132230       0.74096350 
           0.36215244       0.61034049       0.78942029 
           0.53828160       0.67451299       0.84433052 
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           0.82427478       0.72570730       0.75794749 
           0.77754075       0.55720347       0.76184761 
           0.32096429       0.61411196       0.75301154 
           0.38469415       0.53530599       0.79527639 
           0.31597050       0.62806202       0.82228449 
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           0.59811706       0.72422523       0.84418192 
           0.49856840       0.68573526       0.88008026 
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           0.48344615       0.87230769       0.77905791 
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           0.88844062       0.70578681       0.74595083 
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           0.72851782       0.50481477       0.74895391 
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           0.69590748       0.66259609       0.72132842 
   
  
  
         -0.00010780       0.00711009      -0.01960182 
          0.00662598       0.00064867      -2.34332874 
         -0.01310043       0.00221185       0.02857498 
         -0.05299581       0.07530934      -0.88383597 
          0.02739885      -0.02925045       1.42402731 
          0.01915757      -0.01222699      -0.00004497 
         -0.00178381       0.00243188       3.30381345 
          0.01835579      -0.03229915      -0.04158407 
          0.10237595      -0.11293910      -0.10677135 
         -0.00486275      -0.00064397      -2.34531923 
          0.00072155      -0.01146198      -0.00148648 
         -0.07954560       0.06121589      -0.96056062 
          0.03947203      -0.04586294       1.40838639 
          0.04629185      -0.00137314      -0.00390507 
         -0.00522220      -0.01333986       3.31121792 
          0.06902717       0.02965580      -0.02129736 
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         -0.01217384      -0.00646520      -2.34819364 
          0.00961540       0.01269748       0.00740669 
         -0.10139476       0.07463845      -0.94972108 
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         -0.11485317       0.09172630      -0.93489900 
          0.04192943      -0.01194336       1.43924762 
         -0.01704994       0.02026562       0.01282745 
          0.00869165       0.00840129       3.31242375 
         -0.01925676       0.03909515      -0.01570623 
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         -0.00512535      -0.00683257      -2.37944919 
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         -0.08709595       0.08173384      -0.32494462 
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         -0.02534721       0.01381363       0.07787535 
          0.00158589      -0.00970265       3.31360893 
         -0.05270891       0.01802356       1.31815953 
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          0.00345254      -0.00098293      -2.34484013 
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         -0.04031310       0.05963995      -0.95464532 
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          0.00962555       0.00562791       3.31388605 
         -0.01814400      -0.03559983      -0.08173846 
         -0.00392161       0.02273397      -0.03711237 
          0.00820143      -0.00684597      -2.34435165 
         -0.00638771       0.00933691       0.02225584 
         -0.07470932       0.05837315      -1.00815162 
          0.02372489      -0.02166257       1.45260551 
         -0.00313864      -0.00420850       0.01098390 
         -0.00456380       0.00616735       3.31893444 
         -0.03319522       0.03527922       0.01149509 
         -0.22284700       0.00660909       0.15969348 
          0.01520261       0.01225223      -2.36556674 
         -0.03425347      -0.01392059       0.05219986 
         -0.06008022       0.08903322      -0.76129401 
          0.03697665      -0.09214081       1.35760836 
         -0.00256736       0.01135984      -0.13064739 
         -0.00759453      -0.01235127       3.31453225 
         -0.36180386       0.05741408      -0.17876040 
         -0.16392222      -0.02938687      -0.08346106 
          0.00920935      -0.00763597      -2.34486228 
         -0.02921870      -0.00427627       0.01065758 
         -0.06161090       0.04953516      -0.89058260 
          0.05143671       0.03090556       1.43908690 
         -0.00424656      -0.00230285      -0.00068080 
          0.00140106       0.00419967       3.31043854 
          0.02092212      -0.01548421      -0.02427198 
         -0.00692907       0.02523924       0.00680513 
          2.31069413      -2.30918711      -0.85833454 
         -2.31305396       2.32307883      -0.85845840 
          0.01436731       0.01472350       0.00207038 
         -0.00455298       0.01082992      -0.00910607 
          1.76728968      -1.77096290       0.18178937 
         -1.74266525       1.75100839       0.11037147 
          0.00636504       0.01232766      -0.00954535 
          1.81177623       1.80910853       0.16372641 
         -0.01860875      -0.00111093       0.00338376 
         -0.00616210       0.00037214       0.00484215 
         -1.82148906      -1.82207828       0.16559159 
         -0.34998987      -0.35094666      -0.23997792 
          0.00478205       0.02105703       0.01773641 
         -0.01360876       0.02082176       0.01082431 
          0.34357388       0.34633615      -0.23948392 
         -0.06207611      -0.04563075      -0.00272789 
          2.31366286      -2.31145994      -0.86562624 
         -2.31430587       2.30377032      -0.85703518 
         -0.00835781      -0.02541100       0.01035496 
         -0.01577567      -0.01112255       0.00108902 
          1.80505185      -1.74839764       0.20344975 
         -1.72971228       1.71518896       0.11290129 
          0.00814100      -0.01169116      -0.00329682 
          1.79417537       1.80144306       0.14516199 
         -0.03136231       0.01571282      -0.01256441 
         -0.01554436       0.00830142       0.03249723 
         -1.81605657      -1.80517111       0.15374232 
         -0.35047015      -0.34394539      -0.24222836 
         -0.02949504       0.01569803       0.04577738 
         -0.04919787       0.03770775      -0.02212813 
          0.34471370       0.35771038      -0.24090133 
         -0.03727130      -0.02893369       0.00157812 
          2.31989611      -2.31073187      -0.84949958 
         -2.31075323       2.31024287      -0.86723181 
         -0.05054474      -0.03993852      -0.00130568 
         -0.01823752      -0.01312137      -0.00869438 
          1.78706776      -1.78460377       0.18617352 
         -1.73864902       1.71900199       0.11043379 
         -0.00790410      -0.02351708       0.00145334 
          1.81242500       1.80135705       0.15516791 
         -0.02386812       0.00827494      -0.03745664 
         -0.00831878       0.00845058       0.01014391 
         -1.78987616      -1.79006369       0.15003221 
         -0.35053600      -0.35872664      -0.24124992 
         -0.05842756       0.07248954       0.05488545 
         -0.04555537       0.00522849      -0.01258304 
          0.34603193       0.35242006      -0.24290033 
          0.01302337       0.01086055      -0.00116981 
          2.30764552      -2.30666405      -0.86008009 
         -2.30456413       2.31791053      -0.85805777 
         -0.00186666       0.01781436       0.00396883 
          0.01963724       0.01369376      -0.00554004 
          1.77860911      -1.78127347       0.19096438 
         -1.74376654       1.73959088       0.12438325 
         -0.00105796       0.01832418      -0.00415440 
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         -0.00077495       0.00939899       0.01728676 
          0.01709424       0.00497543       0.03085900 
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         -0.09868123      -0.11821000      -0.10835092 
          2.30793861      -2.30870004      -0.85571886 
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         -1.68179688       1.73445542       0.10734240 
         -0.00489191      -0.01115038      -0.00285304 
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         -0.00700326      -0.01706984      -0.00798090 
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          0.21306392      -0.18972766      -0.22329942 
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          2.31167527      -2.31175547      -0.85497978 
         -2.29927833       2.30963789      -0.85797672 
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          0.02790981       0.01048859      -0.00285071 
          1.75280658      -1.82222677       0.20267387 
         -1.69969817       1.70516024       0.17805894 
          0.02265915       0.00680683      -0.02358913 
          1.78640926       1.77721337       0.15678106 
          0.00124092      -0.00480547       0.00417243 
         -0.01361743       0.00868820      -0.03954343 
         -1.84498540      -1.85263193       0.22019323 
         -0.35816709      -0.36099964      -0.24205333 
          0.01574858       0.02937764       0.01027918 
         -0.23515420       0.22156918      -0.22641925 
          0.34914609       0.34848696      -0.23863918 
         -0.00799926       0.00367864      -0.00837117 
          2.30651478      -2.31008448      -0.85531523 
         -2.31811603       2.31733560      -0.86183431 
         -0.00770653       0.01234976      -0.00256012 
         -0.01163475       0.01042303      -0.00249732 
          1.80143900      -1.80152063       0.19827677 
         -1.73290909       1.72147292       0.10761111 
         -0.01020247       0.01162054      -0.00399920 
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          0.01064836       0.00424539       0.00476647 
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          0.35782437       0.34632641      -0.24005821 
          0.25244356       0.25088562       0.14959273 
          2.30007834      -2.31136400      -0.85819426 
         -2.32785076       2.31383378      -0.84805684 
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          1.74616575      -1.77045954       0.22699205 
         -1.74462611       1.75704782       0.11376198 
         -0.00033894       0.00137668      -0.00392308 
          1.81291225       1.81945629       0.19034172 
         -0.00332637       0.03333858       0.03332498 
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         -1.79382980      -1.79861793       0.15717059 
         -0.34817109      -0.34372503      -0.23998304 
         -0.25409641       0.21518838       0.32592590 
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          2.30073959      -2.30269756      -0.86379490 
         -2.32407888       2.30994079      -0.86104821 
         -0.21518329      -0.23655254       0.14260532 
         -0.00749469      -0.01051214      -0.00352963 
          1.74074357      -1.77355329       0.19101781 
         -1.76824882       1.68695364       0.16195532 
         -0.02773941      -0.02681637       0.02067886 
          1.80040218       1.78174889       0.15167013 
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         -1.82090630      -1.83120843       0.17848912 
         -0.34947353      -0.36085676      -0.24266453 
          0.00170501      -0.02863884      -0.01923115 
          0.22769620      -0.17721960       0.12154886 
          0.35556464       0.34875132      -0.23984411 
         -0.36281970       0.29571691       2.81838209 
         -0.30110380      -0.03235097      -4.10253357 
         -2.99780563      -0.40000613      -3.70413945 
          0.57453313      -0.54150274      -0.24542713 
          1.50237701      -0.50431629      -0.92698143 
          1.16091666      -1.25323365      -0.42280525 
         -3.40740638       0.58466627      -2.53701574 
         -2.00136054       1.55731053      -2.31533203 
         -0.63005194      -0.06480287      -0.92236132 
          0.15376157      -0.18536735      -0.06103985 
         -0.79963600       0.36974355       1.07167901 
          0.37019771      -0.43170027      -0.01631924 
          0.81247762       0.34879719       0.19997924 
         -1.11376817       0.40355541       1.26118396 
         -1.37415609       0.61172419       2.07156353 
          1.28267456       0.82174128       0.05301603 
         -1.14980186       0.10176538      -1.60204842 
          0.06725140       0.48234612       5.92416702 
          5.59013496      -1.02092351      -1.39036049 
         -0.61195415       1.15660932      -1.02690866 
         -1.75325417      -0.96129484      -0.76296347 
          4.44964787      -1.63382868      -1.22506146 
         -0.07295654      -0.11314348       5.60044286 
          1.03836008       0.28649770       0.95298222 
  
  
        -23.05957222       1.49307091       0.38575547 
          1.49307043     -25.99747342       0.55359607 
          0.38575625       0.55359590     -38.86425618 
  
  
     -2007.93383459 
     -2007.97961670 
     -2007.94909530 
  
   1872.50 1872.19
  
   
    band
    kpoint
    spin
    eigene
    occ
    
     
      
         -57.4265    1.0000 
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