vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 05 21 
  07:50:50 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     183
       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
 
 
  
   
    
           23.46002000       0.00000000       0.00000000 
            0.00000000      10.57808000       0.00000000 
            0.00000000       1.64321125      10.11785387 
    
       2510.86653197 
    
            0.04262571       0.00000000       0.00000000 
            0.00000000       0.09453511      -0.01535317 
            0.00000000       0.00000000       0.09883519 
    
   
   
           0.16873823       0.11485220       0.35548374 
           0.58380521       0.42418457       0.14164080 
           0.38471785       0.12372566       0.35961815 
           0.36347395       0.41436269       0.13700260 
           0.27306692       0.16634140       0.14221255 
           0.47664547       0.37188214       0.35563768 
           0.50186176       0.16426248       0.13685521 
           0.24698877       0.37257322       0.35829257 
           0.16866093       0.11498167       0.85508708 
           0.58373150       0.42352457       0.63887650 
           0.38493811       0.12414154       0.86013095 
           0.36357151       0.41438510       0.63741767 
           0.27321269       0.16632195       0.64235847 
           0.47743320       0.37216872       0.85602837 
           0.50140672       0.16486337       0.63688110 
           0.24702618       0.37259366       0.85822090 
           0.16864503       0.61412237       0.35610916 
           0.57861275       0.91913014       0.14416434 
           0.38425976       0.62211969       0.36140654 
           0.36259102       0.91556474       0.13754204 
           0.27299861       0.66615431       0.14266512 
           0.47397345       0.87141773       0.35693660 
           0.49972809       0.66191185       0.14230547 
           0.24645937       0.87252104       0.35836042 
           0.16865078       0.61411948       0.85583805 
           0.57849744       0.92048453       0.64371851 
           0.38448722       0.62213734       0.86151364 
           0.36257394       0.91560108       0.63776393 
           0.27311757       0.66616802       0.64287907 
           0.47403161       0.87165877       0.85658001 
           0.50002907       0.66161926       0.64227473 
           0.24648565       0.87262026       0.85831141 
           0.22081057       0.18148811       0.47355566 
           0.53099762       0.34724305       0.02024582 
           0.45300902       0.18507488       0.46231396 
           0.29403149       0.35318971       0.03428037 
           0.33817143       0.10340052       0.03419969 
           0.41020651       0.43615284       0.46469145 
           0.57389314       0.09267808       0.05038410 
           0.17216303       0.43668567       0.44420590 
           0.31935370       0.26033484       0.27760016 
           0.42745363       0.27773923       0.22014122 
           0.54227664       0.26841888       0.26274130 
           0.20348293       0.26939444       0.23115457 
           0.21143623       0.03196698       0.22553488 
           0.53865356       0.50661895       0.27647195 
           0.43149098       0.02854808       0.22107049 
           0.31611351       0.50841972       0.27716560 
           0.22064607       0.18158147       0.97347804 
           0.52994679       0.34748801       0.51976441 
           0.45373588       0.18492500       0.96219879 
           0.29414629       0.35310337       0.53454578 
           0.33795862       0.10300801       0.53393533 
           0.41063265       0.43614902       0.96471832 
           0.57223744       0.09259747       0.54789713 
           0.17220313       0.43684344       0.94413542 
           0.31955201       0.26037948       0.77782286 
           0.42770001       0.27819959       0.72080189 
           0.54286685       0.26848493       0.76231609 
           0.20359805       0.26948813       0.73102079 
           0.21147509       0.03198313       0.72534762 
           0.53954749       0.50660399       0.77624797 
           0.43138967       0.02894595       0.72108293 
           0.31632762       0.50850198       0.77734691 
           0.22038911       0.68160474       0.47426141 
           0.52489924       0.85458241       0.02794681 
           0.45166177       0.68614790       0.46479923 
           0.29354112       0.85322273       0.03457540 
           0.33778094       0.60187303       0.03438801 
           0.40912843       0.93698110       0.46457289 
           0.56962805       0.60298596       0.04997633 
           0.17180898       0.93747052       0.44401966 
           0.31873325       0.76008297       0.27817837 
           0.42633019       0.77792643       0.22230774 
           0.54255391       0.76657179       0.26997472 
           0.20295686       0.76894114       0.23158223 
           0.21159445       0.53175142       0.22591929 
           0.53672915       0.00454283       0.27360674 
           0.43178090       0.52840537       0.22170465 
           0.31579167       0.00894280       0.27704173 
           0.22022280       0.68176139       0.97431587 
           0.52532550       0.85338028       0.52764078 
           0.45193774       0.68627823       0.96464488 
           0.29363663       0.85304427       0.53456490 
           0.33780367       0.60179034       0.53465048 
           0.40912497       0.93708870       0.96445571 
           0.56850200       0.60107533       0.54694705 
           0.17172760       0.93772544       0.94374401 
           0.31881999       0.76011798       0.77844725 
           0.42637858       0.77805348       0.72230526 
           0.54266492       0.76702335       0.76947021 
           0.20310145       0.76893394       0.73150197 
           0.21175316       0.53173721       0.72598020 
           0.53671142       0.00520700       0.77353703 
           0.43227659       0.52846837       0.72199123 
           0.31582517       0.00916330       0.77723498 
           0.66875170       0.39664432       0.15928854 
           0.66933817       0.39747415       0.63494121 
           0.85793697       0.40840601       0.61024657 
           0.84622052       0.37828849       0.44925380 
           0.81175312       0.30053366       0.72920492 
           0.93506474       0.37944527       0.66321457 
           0.83980084       0.58108897       0.61474416 
           0.86442057       0.46741511       0.33417685 
           0.83772176       0.25001375       0.41971282 
           0.76598292       0.31617979       0.70832104 
           0.82141216       0.19831002       0.73166654 
           0.81951941       0.32178427       0.82952215 
           0.94634130       0.27771543       0.66769958 
           0.96502913       0.43607391       0.59453103 
           0.94240241       0.40432329       0.76225965 
           0.84050447       0.59868602       0.71779246 
           0.86980959       0.64887013       0.55832339 
           0.79655942       0.60334867       0.57614445 
           0.90592693       0.43995152       0.29426463 
           0.83276034       0.47176715       0.25353733 
           0.86892737       0.56466221       0.35785533 
           0.82242475       0.18523495       0.50728136 
           0.80544289       0.25050072       0.34091548 
           0.87741585       0.20851506       0.38493806 
           0.69316360       0.32954488       0.13680727 
           0.69258249       0.40387979       0.55584916 
   
  
  
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         122 
  
 
 
  
          1        2        2 
         0.00000000       0.00000000       0.00000000 
         1.00000000       0.00000000       0.00000000 
         0.00000000       0.50000000       0.00000000 
         0.00000000       0.00000000       0.50000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.00000000       0.50000000       0.00000000 
          0.00000000       0.00000000       0.50000000 
          0.00000000       0.50000000       0.50000000 
  
  
          0.25000000 
          0.25000000 
          0.25000000 
          0.25000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
      495
       -1
       -1
       826.00000000
        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  
          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      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      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  
   
   
       183
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000001
           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
   
  
  
      120
       54
       50
      240
      108
      100
    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
  
  
        3
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        91.22400000     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
        12.34852393
         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
      183
        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  
  
 
 
       122 
         6 
  
   ion
   element
   atomtype
   
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   1
    Zr   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
    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
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      32Zr     91.22400000     12.00000000  PAW_PBE Zr_sv 04Jan2005               
      66O      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                   
      17H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          23.46002000       0.00000000       0.00000000 
           0.00000000      10.57808000       0.00000000 
           0.00000000       1.64321125      10.11785387 
   
      2510.86653197 
   
           0.04262571       0.00000000       0.00000000 
           0.00000000       0.09453511      -0.01535317 
           0.00000000       0.00000000       0.09883519 
   
  
  
          0.16873823       0.11485220       0.35548374 
          0.58380521       0.42418457       0.14164080 
          0.38471785       0.12372566       0.35961815 
          0.36347395       0.41436269       0.13700260 
          0.27306692       0.16634140       0.14221255 
          0.47664547       0.37188214       0.35563768 
          0.50186176       0.16426248       0.13685521 
          0.24698877       0.37257322       0.35829257 
          0.16866093       0.11498167       0.85508708 
          0.58373150       0.42352457       0.63887650 
          0.38493811       0.12414154       0.86013095 
          0.36357151       0.41438510       0.63741767 
          0.27321269       0.16632195       0.64235847 
          0.47743320       0.37216872       0.85602837 
          0.50140672       0.16486337       0.63688110 
          0.24702618       0.37259366       0.85822090 
          0.16864503       0.61412237       0.35610916 
          0.57861275       0.91913014       0.14416434 
          0.38425976       0.62211969       0.36140654 
          0.36259102       0.91556474       0.13754204 
          0.27299861       0.66615431       0.14266512 
          0.47397345       0.87141773       0.35693660 
          0.49972809       0.66191185       0.14230547 
          0.24645937       0.87252104       0.35836042 
          0.16865078       0.61411948       0.85583805 
          0.57849744       0.92048453       0.64371851 
          0.38448722       0.62213734       0.86151364 
          0.36257394       0.91560108       0.63776393 
          0.27311757       0.66616802       0.64287907 
          0.47403161       0.87165877       0.85658001 
          0.50002907       0.66161926       0.64227473 
          0.24648565       0.87262026       0.85831141 
          0.22081057       0.18148811       0.47355566 
          0.53099762       0.34724305       0.02024582 
          0.45300902       0.18507488       0.46231396 
          0.29403149       0.35318971       0.03428037 
          0.33817143       0.10340052       0.03419969 
          0.41020651       0.43615284       0.46469145 
          0.57389314       0.09267808       0.05038410 
          0.17216303       0.43668567       0.44420590 
          0.31935370       0.26033484       0.27760016 
          0.42745363       0.27773923       0.22014122 
          0.54227664       0.26841888       0.26274130 
          0.20348293       0.26939444       0.23115457 
          0.21143623       0.03196698       0.22553488 
          0.53865356       0.50661895       0.27647195 
          0.43149098       0.02854808       0.22107049 
          0.31611351       0.50841972       0.27716560 
          0.22064607       0.18158147       0.97347804 
          0.52994679       0.34748801       0.51976441 
          0.45373588       0.18492500       0.96219879 
          0.29414629       0.35310337       0.53454578 
          0.33795862       0.10300801       0.53393533 
          0.41063265       0.43614902       0.96471832 
          0.57223744       0.09259747       0.54789713 
          0.17220313       0.43684344       0.94413542 
          0.31955201       0.26037948       0.77782286 
          0.42770001       0.27819959       0.72080189 
          0.54286685       0.26848493       0.76231609 
          0.20359805       0.26948813       0.73102079 
          0.21147509       0.03198313       0.72534762 
          0.53954749       0.50660399       0.77624797 
          0.43138967       0.02894595       0.72108293 
          0.31632762       0.50850198       0.77734691 
          0.22038911       0.68160474       0.47426141 
          0.52489924       0.85458241       0.02794681 
          0.45166177       0.68614790       0.46479923 
          0.29354112       0.85322273       0.03457540 
          0.33778094       0.60187303       0.03438801 
          0.40912843       0.93698110       0.46457289 
          0.56962805       0.60298596       0.04997633 
          0.17180898       0.93747052       0.44401966 
          0.31873325       0.76008297       0.27817837 
          0.42633019       0.77792643       0.22230774 
          0.54255391       0.76657179       0.26997472 
          0.20295686       0.76894114       0.23158223 
          0.21159445       0.53175142       0.22591929 
          0.53672915       0.00454283       0.27360674 
          0.43178090       0.52840537       0.22170465 
          0.31579167       0.00894280       0.27704173 
          0.22022280       0.68176139       0.97431587 
          0.52532550       0.85338028       0.52764078 
          0.45193774       0.68627823       0.96464488 
          0.29363663       0.85304427       0.53456490 
          0.33780367       0.60179034       0.53465048 
          0.40912497       0.93708870       0.96445571 
          0.56850200       0.60107533       0.54694705 
          0.17172760       0.93772544       0.94374401 
          0.31881999       0.76011798       0.77844725 
          0.42637858       0.77805348       0.72230526 
          0.54266492       0.76702335       0.76947021 
          0.20310145       0.76893394       0.73150197 
          0.21175316       0.53173721       0.72598020 
          0.53671142       0.00520700       0.77353703 
          0.43227659       0.52846837       0.72199123 
          0.31582517       0.00916330       0.77723498 
          0.66875170       0.39664432       0.15928854 
          0.66933817       0.39747415       0.63494121 
          0.85793697       0.40840601       0.61024657 
          0.84622052       0.37828849       0.44925380 
          0.81175312       0.30053366       0.72920492 
          0.93506474       0.37944527       0.66321457 
          0.83980084       0.58108897       0.61474416 
          0.86442057       0.46741511       0.33417685 
          0.83772176       0.25001375       0.41971282 
          0.76598292       0.31617979       0.70832104 
          0.82141216       0.19831002       0.73166654 
          0.81951941       0.32178427       0.82952215 
          0.94634130       0.27771543       0.66769958 
          0.96502913       0.43607391       0.59453103 
          0.94240241       0.40432329       0.76225965 
          0.84050447       0.59868602       0.71779246 
          0.86980959       0.64887013       0.55832339 
          0.79655942       0.60334867       0.57614445 
          0.90592693       0.43995152       0.29426463 
          0.83276034       0.47176715       0.25353733 
          0.86892737       0.56466221       0.35785533 
          0.82242475       0.18523495       0.50728136 
          0.80544289       0.25050072       0.34091548 
          0.87741585       0.20851506       0.38493806 
          0.69316360       0.32954488       0.13680727 
          0.69258249       0.40387979       0.55584916 
  
 
 
  
      13.28   13.29
      13.74   13.75
   
       1725.66784349 
     195356.04899290 
    -259889.00102107 
       3540.11339228 
      55874.05129836 
     -55372.38689727 
          0.01123080 
      -4223.52382488 
      70939.54467826 
       7950.52569288 
       7950.51446208 
       7950.52194928 
   
  
  
      14.55   14.56
      14.55   14.56
   
       -311.15412158 
       -311.18348866 
       -311.16391061 
   
  
  
      14.50   14.50
      14.50   14.51
   
      -1164.18112940 
      -1164.36467452 
      -1164.24231110 
   
  
  
      20.14   20.15
      20.15   20.15
   
      -1239.78333446 
      -1239.97146176 
      -1239.84604356 
   
  
  
      16.47   16.48
      16.75   16.76
   
      -1250.68612244 
      -1250.87381618 
      -1250.74868702 
   
  
  
      14.41   14.42
      15.15   15.17
   
      -1037.69234318 
      -1037.64150893 
      -1037.67539843 
   
  
  
      14.60   14.60
      15.33   15.34
   
      -1031.19519424 
      -1031.21466914 
      -1031.20168587 
   
  
  
      16.31   16.32
      17.07   17.09
   
      -1031.32062340 
      -1031.28808470 
      -1031.30977717 
   
  
  
      15.75   15.77
      16.57   16.59
   
      -1029.91605597 
      -1029.92156059 
      -1029.91789084 
   
  
  
      15.26   15.28
      16.05   16.07
   
      -1028.69936054 
      -1028.68551196 
      -1028.69474434 
   
  
  
      14.75   14.75
      15.43   15.44
   
      -1028.74010667 
      -1028.84474035 
      -1028.77498456 
   
  
  
      15.64   15.66
      16.26   16.28
   
      -1028.49414594 
      -1028.52825836 
      -1028.50551675 
   
  
  
      14.95   14.97
      15.59   15.61
   
      -1028.35750615 
      -1028.39363000 
      -1028.36954744 
   
  
  
      13.55   13.57
      14.17   14.19
   
      -1028.23599766 
      -1028.30522227 
      -1028.25907253 
   
  
  
      14.77   14.79
      15.41   15.43
   
      -1028.16189906 
      -1028.21318359 
      -1028.17899390