vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 05 19 
  10:31:13 
 
 
  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 
    
   
   
           0.17180468       0.11657558       0.35553832 
           0.68516600       0.30984424       0.29897381 
           0.37577771       0.06699109       0.39215313 
           0.35703170       0.42553326       0.12264625 
           0.27908061       0.16690118       0.13791781 
           0.48126510       0.35093429       0.35841269 
           0.51859046       0.16217187       0.10897024 
           0.25003910       0.37235803       0.35648631 
           0.17161878       0.11491596       0.85074106 
           0.58241802       0.43195182       0.63480287 
           0.38727755       0.13290386       0.86771162 
           0.36663191       0.41843934       0.63427121 
           0.27661663       0.17078945       0.63945841 
           0.48476254       0.36855266       0.86969200 
           0.50467012       0.16272234       0.63977042 
           0.24727718       0.37740957       0.85063695 
           0.17300173       0.61788698       0.35336831 
           0.58309329       0.88605846       0.14437145 
           0.39108619       0.62923224       0.35752586 
           0.37107911       0.92600788       0.13503735 
           0.27662985       0.67220789       0.14431850 
           0.48005694       0.87424735       0.34695419 
           0.50998398       0.67079151       0.10601355 
           0.25005698       0.87499013       0.35475410 
           0.17246453       0.62177924       0.85288027 
           0.58218026       0.92203268       0.64372769 
           0.38960115       0.63131230       0.85347121 
           0.36676970       0.91811158       0.63588966 
           0.27698615       0.66966461       0.63916137 
           0.47663692       0.87936862       0.85176205 
           0.50148139       0.67199495       0.64267074 
           0.25112438       0.87488028       0.85498818 
           0.22426528       0.18397019       0.47362086 
           0.53857578       0.34469713       0.01782747 
           0.46156235       0.19426074       0.46354245 
           0.29528564       0.36509399       0.03202805 
           0.34313359       0.11445170       0.03852500 
           0.41500668       0.43625536       0.46370291 
           0.59341095       0.07820108       0.04807263 
           0.17529213       0.44039029       0.44051429 
           0.31370153       0.26384222       0.27545244 
           0.38416531       0.24858456       0.29834619 
           0.54462889       0.27616858       0.25620852 
           0.20600667       0.27008254       0.23111693 
           0.21521403       0.03435188       0.22492430 
           0.49424882       0.37426596       0.03168450 
           0.44011233       0.03265576       0.21780021 
           0.32371140       0.51058841       0.26998651 
           0.22300138       0.18557933       0.97419736 
           0.53673137       0.36780970       0.50737330 
           0.46262197       0.17929553       0.94649284 
           0.29754922       0.35753214       0.53224650 
           0.34073512       0.10670755       0.53662459 
           0.40695647       0.45016290       0.93454184 
           0.57871071       0.10163995       0.54825789 
           0.17418479       0.44258205       0.93815372 
           0.32233726       0.26352599       0.77539564 
           0.43269619       0.28435838       0.71958342 
           0.54949052       0.27884877       0.75463016 
           0.20685803       0.27035567       0.72895397 
           0.21671328       0.03438328       0.72395331 
           0.54241229       0.50634620       0.76629260 
           0.43740362       0.03307422       0.71461465 
           0.31930504       0.51196169       0.77529607 
           0.22452859       0.68421071       0.47204290 
           0.51792058       0.87956420       0.02853268 
           0.45704940       0.69107336       0.46775687 
           0.29923993       0.86366868       0.03105034 
           0.34275144       0.60195412       0.03283165 
           0.41367002       0.93614578       0.46357735 
           0.57756349       0.65953813       0.08022137 
           0.17617060       0.93804626       0.44339122 
           0.32265794       0.76194304       0.27609036 
           0.42731823       0.79032519       0.22187140 
           0.54449501       0.76135594       0.27766435 
           0.20804253       0.77006169       0.22822534 
           0.21806689       0.53434345       0.22507643 
           0.54918376       0.99804632       0.26840255 
           0.44792290       0.54522960       0.25324871 
           0.31807250       0.00938479       0.27140605 
           0.22587928       0.68363221       0.97205585 
           0.52997949       0.86037916       0.52649714 
           0.45440989       0.69402284       0.95254955 
           0.29840701       0.85764582       0.53165731 
           0.34199253       0.60498604       0.53305487 
           0.40960200       0.94113373       0.95701825 
           0.57621111       0.60193271       0.54845771 
           0.17639295       0.93895372       0.93974915 
           0.32367862       0.76388119       0.77503640 
           0.43084645       0.78315325       0.71605199 
           0.54652006       0.77384774       0.76665193 
           0.20818005       0.77280752       0.72918177 
           0.21496706       0.53662103       0.72246540 
           0.54111002       0.01113944       0.77136124 
           0.43621289       0.53344406       0.71985614 
           0.32097729       0.01445395       0.77623675 
           0.69366128       0.32144425       0.32412044 
           0.80451627       0.49475643       0.51247542 
           0.85590156       0.18512567       0.58549382 
           0.77642869       0.61193755       0.64484379 
           0.88196226       0.48550116       0.54286846 
           0.77660047       0.56149917       0.34980265 
           0.85074129       0.15354930       0.45357363 
           0.86406752       0.18901733       0.70545031 
           0.72963268       0.64696173       0.62954059 
           0.79276827       0.57540382       0.75294459 
           0.81224862       0.69971588       0.59615394 
           0.88696475       0.42694973       0.64831146 
           0.89243932       0.40574034       0.46766150 
           0.90583981       0.58746106       0.51117419 
           0.80587333       0.66301509       0.32737021 
           0.79201390       0.48281770       0.28035431 
           0.72578154       0.57615136       0.34317701 
           0.90332675       0.06710810       0.46303121 
           0.82293682       0.09787670       0.48149649 
           0.86235882       0.22933941       0.37176048 
           0.87028145       0.28392559       0.76030675 
           0.82577498       0.13745660       0.74407781 
           0.90705869       0.14190053       0.71634601 
           0.79220852       0.31014473       0.37117479 
   
  
  
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         120 
  
 
 
  
          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
      492
       -1
       -1
       819.00000000
        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
     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
        12.55433266
         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  
  
 
 
       120 
         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
    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
   
      32Zr     91.22400000     12.00000000  PAW_PBE Zr_sv 04Jan2005               
      65O      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                   
   
  
 
 
  
   
          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 
   
  
  
          0.17180468       0.11657558       0.35553832 
          0.68516600       0.30984424       0.29897381 
          0.37577771       0.06699109       0.39215313 
          0.35703170       0.42553326       0.12264625 
          0.27908061       0.16690118       0.13791781 
          0.48126510       0.35093429       0.35841269 
          0.51859046       0.16217187       0.10897024 
          0.25003910       0.37235803       0.35648631 
          0.17161878       0.11491596       0.85074106 
          0.58241802       0.43195182       0.63480287 
          0.38727755       0.13290386       0.86771162 
          0.36663191       0.41843934       0.63427121 
          0.27661663       0.17078945       0.63945841 
          0.48476254       0.36855266       0.86969200 
          0.50467012       0.16272234       0.63977042 
          0.24727718       0.37740957       0.85063695 
          0.17300173       0.61788698       0.35336831 
          0.58309329       0.88605846       0.14437145 
          0.39108619       0.62923224       0.35752586 
          0.37107911       0.92600788       0.13503735 
          0.27662985       0.67220789       0.14431850 
          0.48005694       0.87424735       0.34695419 
          0.50998398       0.67079151       0.10601355 
          0.25005698       0.87499013       0.35475410 
          0.17246453       0.62177924       0.85288027 
          0.58218026       0.92203268       0.64372769 
          0.38960115       0.63131230       0.85347121 
          0.36676970       0.91811158       0.63588966 
          0.27698615       0.66966461       0.63916137 
          0.47663692       0.87936862       0.85176205 
          0.50148139       0.67199495       0.64267074 
          0.25112438       0.87488028       0.85498818 
          0.22426528       0.18397019       0.47362086 
          0.53857578       0.34469713       0.01782747 
          0.46156235       0.19426074       0.46354245 
          0.29528564       0.36509399       0.03202805 
          0.34313359       0.11445170       0.03852500 
          0.41500668       0.43625536       0.46370291 
          0.59341095       0.07820108       0.04807263 
          0.17529213       0.44039029       0.44051429 
          0.31370153       0.26384222       0.27545244 
          0.38416531       0.24858456       0.29834619 
          0.54462889       0.27616858       0.25620852 
          0.20600667       0.27008254       0.23111693 
          0.21521403       0.03435188       0.22492430 
          0.49424882       0.37426596       0.03168450 
          0.44011233       0.03265576       0.21780021 
          0.32371140       0.51058841       0.26998651 
          0.22300138       0.18557933       0.97419736 
          0.53673137       0.36780970       0.50737330 
          0.46262197       0.17929553       0.94649284 
          0.29754922       0.35753214       0.53224650 
          0.34073512       0.10670755       0.53662459 
          0.40695647       0.45016290       0.93454184 
          0.57871071       0.10163995       0.54825789 
          0.17418479       0.44258205       0.93815372 
          0.32233726       0.26352599       0.77539564 
          0.43269619       0.28435838       0.71958342 
          0.54949052       0.27884877       0.75463016 
          0.20685803       0.27035567       0.72895397 
          0.21671328       0.03438328       0.72395331 
          0.54241229       0.50634620       0.76629260 
          0.43740362       0.03307422       0.71461465 
          0.31930504       0.51196169       0.77529607 
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          0.82577498       0.13745660       0.74407781 
          0.90705869       0.14190053       0.71634601 
          0.79220852       0.31014473       0.37117479 
  
 
 
  
   
   
   
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