vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 05 19 
  09:00:22 
 
 
  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 
    
   
   
           0.17223614       0.11748150       0.34315266 
           0.90487267       0.36210113       0.74095742 
           0.34872690       0.99819940       0.42377135 
           0.31245766       0.60512908       0.04538078 
           0.31321288       0.15720589       0.12163835 
           0.52965589       0.42329246       0.49467223 
           0.54252862       0.12843517       0.02569032 
           0.24853807       0.35896451       0.35678965 
           0.17181784       0.10816227       0.84584775 
           0.65585063       0.42942739       0.39288398 
           0.39009480       0.15231206       0.89029549 
           0.37046754       0.42061629       0.63772756 
           0.27240116       0.18449127       0.64064469 
           0.49441153       0.40044385       0.87833844 
           0.50819494       0.13696837       0.68493823 
           0.24622096       0.38723665       0.83221133 
           0.17239577       0.62392697       0.35369272 
           0.56696841       0.74941258       0.11861300 
           0.40385956       0.64584632       0.34371595 
           0.40768127       0.95880422       0.13172160 
           0.26548977       0.72021745       0.16877278 
           0.49489136       0.85687473       0.32200931 
           0.54608591       0.64570882       0.98064094 
           0.24801035       0.87768073       0.34997599 
           0.17081917       0.62567171       0.85061109 
           0.58293178       0.92911674       0.63264528 
           0.41493811       0.65724007       0.81649695 
           0.37272213       0.90714910       0.66628668 
           0.28026633       0.67461652       0.63583672 
           0.47470975       0.87798823       0.83345759 
           0.49889505       0.66257675       0.67326096 
           0.25336003       0.87465281       0.85041287 
           0.22490957       0.18628190       0.47154760 
           0.53398153       0.24277859       0.44849316 
           0.46224352       0.26139183       0.40176907 
           0.28596323       0.40176430       0.02838093 
           0.15740840       0.69796645       0.81259276 
           0.41777949       0.41624594       0.46218599 
           0.61028530       0.02534911       0.07085433 
           0.18048692       0.44594020       0.43435626 
           0.32521677       0.25715995       0.27353922 
           0.42571702       0.34551654       0.46363965 
           0.53532648       0.49596412       0.84250956 
           0.21981552       0.26375896       0.22982478 
           0.22183022       0.04645863       0.21735265 
           0.45029560       0.03671347       0.19536145 
           0.45070061       0.01397907       0.25900708 
           0.31466200       0.53611689       0.31113092 
           0.25010370       0.16288510       0.97592068 
           0.54479183       0.41143495       0.51459458 
           0.50412124       0.09723506       0.75315475 
           0.29912857       0.35803992       0.53107921 
           0.34183632       0.10271293       0.53926195 
           0.42287014       0.64141143       0.83761999 
           0.56222746       0.10473766       0.54503600 
           0.17769906       0.44498431       0.93247411 
           0.31643497       0.25728824       0.78280863 
           0.43511262       0.30889505       0.72217751 
           0.56213698       0.31956021       0.71126823 
           0.20917961       0.26475856       0.73552835 
           0.21563154       0.03708202       0.72186607 
           0.55625976       0.47378244       0.74635152 
           0.44330074       0.02243760       0.68728762 
           0.31603981       0.50912793       0.77426790 
           0.22382899       0.68284606       0.46902905 
           0.47541678       0.92370394       0.01052044 
           0.45696163       0.68184422       0.47505755 
           0.30487411       0.95227111       0.02367634 
           0.32694277       0.66245291       0.00857255 
           0.40505771       0.94759470       0.47106525 
           0.58855854       0.82342274       0.20302352 
           0.18291878       0.93956504       0.44166472 
           0.31893318       0.75869972       0.27110756 
           0.41149800       0.83145530       0.23889756 
           0.53532459       0.76977055       0.31674772 
           0.21071576       0.76202556       0.22505214 
           0.22286901       0.53775852       0.21859604 
           0.56981847       0.97871533       0.25028742 
           0.48324008       0.45457301       0.28712988 
           0.30959643       0.99948909       0.26013466 
           0.22967788       0.68692749       0.97179791 
           0.53190473       0.86033399       0.53112290 
           0.44242651       0.71455712       0.90584092 
           0.30167741       0.86544351       0.52896792 
           0.34313374       0.60573300       0.53280237 
           0.39588200       0.93614583       0.93573196 
           0.56904876       0.58460370       0.55606248 
           0.18065664       0.94782719       0.93374691 
           0.32078824       0.77327052       0.76893420 
           0.42718381       0.78675968       0.69628467 
           0.54469973       0.78810207       0.75539182 
           0.20856059       0.76991246       0.72963663 
           0.21453973       0.54207575       0.72232466 
           0.54479986       0.01128970       0.77410468 
           0.43890987       0.53203781       0.70300226 
           0.32094455       0.03751343       0.81303992 
           0.73233570       0.34771410       0.01780299 
           0.63558931       0.56265101       0.34109986 
           0.17744381       0.75408902       0.92268459 
           0.70680165       0.68713923       0.66068184 
           0.79708842       0.58393971       0.51651522 
           0.75251924       0.72205392       0.12135691 
           0.65829151       0.93752611       0.13077871 
           0.89705502       0.07912805       0.75224754 
           0.65172444       0.76481344       0.68564300 
           0.77713383       0.58243668       0.85846482 
           0.81859422       0.71206028       0.56135573 
           0.84631794       0.49906058       0.68853039 
           0.82959421       0.51582681       0.41799077 
           0.88722963       0.72033051       0.46542670 
           0.83768726       0.80595203       0.27682614 
           0.76110811       0.41601524       0.25085895 
           0.66491657       0.60710380       0.37532847 
           0.89653628       0.07632326       0.43630873 
           0.81583024       0.96027651       0.45055215 
           0.93719803       0.21158607       0.25043865 
           0.90201302       0.29067131       0.72866086 
           0.82619970       0.09555745       0.78060691 
           0.94377911       0.10082568       0.79300605 
           0.71611158       0.13379785       0.22896543 
   
  
  
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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 
   
  
  
          0.17223614       0.11748150       0.34315266 
          0.90487267       0.36210113       0.74095742 
          0.34872690       0.99819940       0.42377135 
          0.31245766       0.60512908       0.04538078 
          0.31321288       0.15720589       0.12163835 
          0.52965589       0.42329246       0.49467223 
          0.54252862       0.12843517       0.02569032 
          0.24853807       0.35896451       0.35678965 
          0.17181784       0.10816227       0.84584775 
          0.65585063       0.42942739       0.39288398 
          0.39009480       0.15231206       0.89029549 
          0.37046754       0.42061629       0.63772756 
          0.27240116       0.18449127       0.64064469 
          0.49441153       0.40044385       0.87833844 
          0.50819494       0.13696837       0.68493823 
          0.24622096       0.38723665       0.83221133 
          0.17239577       0.62392697       0.35369272 
          0.56696841       0.74941258       0.11861300 
          0.40385956       0.64584632       0.34371595 
          0.40768127       0.95880422       0.13172160 
          0.26548977       0.72021745       0.16877278 
          0.49489136       0.85687473       0.32200931 
          0.54608591       0.64570882       0.98064094 
          0.24801035       0.87768073       0.34997599 
          0.17081917       0.62567171       0.85061109 
          0.58293178       0.92911674       0.63264528 
          0.41493811       0.65724007       0.81649695 
          0.37272213       0.90714910       0.66628668 
          0.28026633       0.67461652       0.63583672 
          0.47470975       0.87798823       0.83345759 
          0.49889505       0.66257675       0.67326096 
          0.25336003       0.87465281       0.85041287 
          0.22490957       0.18628190       0.47154760 
          0.53398153       0.24277859       0.44849316 
          0.46224352       0.26139183       0.40176907 
          0.28596323       0.40176430       0.02838093 
          0.15740840       0.69796645       0.81259276 
          0.41777949       0.41624594       0.46218599 
          0.61028530       0.02534911       0.07085433 
          0.18048692       0.44594020       0.43435626 
          0.32521677       0.25715995       0.27353922 
          0.42571702       0.34551654       0.46363965 
          0.53532648       0.49596412       0.84250956 
          0.21981552       0.26375896       0.22982478 
          0.22183022       0.04645863       0.21735265 
          0.45029560       0.03671347       0.19536145 
          0.45070061       0.01397907       0.25900708 
          0.31466200       0.53611689       0.31113092 
          0.25010370       0.16288510       0.97592068 
          0.54479183       0.41143495       0.51459458 
          0.50412124       0.09723506       0.75315475 
          0.29912857       0.35803992       0.53107921 
          0.34183632       0.10271293       0.53926195 
          0.42287014       0.64141143       0.83761999 
          0.56222746       0.10473766       0.54503600 
          0.17769906       0.44498431       0.93247411 
          0.31643497       0.25728824       0.78280863 
          0.43511262       0.30889505       0.72217751 
          0.56213698       0.31956021       0.71126823 
          0.20917961       0.26475856       0.73552835 
          0.21563154       0.03708202       0.72186607 
          0.55625976       0.47378244       0.74635152 
          0.44330074       0.02243760       0.68728762 
          0.31603981       0.50912793       0.77426790 
          0.22382899       0.68284606       0.46902905 
          0.47541678       0.92370394       0.01052044 
          0.45696163       0.68184422       0.47505755 
          0.30487411       0.95227111       0.02367634 
          0.32694277       0.66245291       0.00857255 
          0.40505771       0.94759470       0.47106525 
          0.58855854       0.82342274       0.20302352 
          0.18291878       0.93956504       0.44166472 
          0.31893318       0.75869972       0.27110756 
          0.41149800       0.83145530       0.23889756 
          0.53532459       0.76977055       0.31674772 
          0.21071576       0.76202556       0.22505214 
          0.22286901       0.53775852       0.21859604 
          0.56981847       0.97871533       0.25028742 
          0.48324008       0.45457301       0.28712988 
          0.30959643       0.99948909       0.26013466 
          0.22967788       0.68692749       0.97179791 
          0.53190473       0.86033399       0.53112290 
          0.44242651       0.71455712       0.90584092 
          0.30167741       0.86544351       0.52896792 
          0.34313374       0.60573300       0.53280237 
          0.39588200       0.93614583       0.93573196 
          0.56904876       0.58460370       0.55606248 
          0.18065664       0.94782719       0.93374691 
          0.32078824       0.77327052       0.76893420 
          0.42718381       0.78675968       0.69628467 
          0.54469973       0.78810207       0.75539182 
          0.20856059       0.76991246       0.72963663 
          0.21453973       0.54207575       0.72232466 
          0.54479986       0.01128970       0.77410468 
          0.43890987       0.53203781       0.70300226 
          0.32094455       0.03751343       0.81303992 
          0.73233570       0.34771410       0.01780299 
          0.63558931       0.56265101       0.34109986 
          0.17744381       0.75408902       0.92268459 
          0.70680165       0.68713923       0.66068184 
          0.79708842       0.58393971       0.51651522 
          0.75251924       0.72205392       0.12135691 
          0.65829151       0.93752611       0.13077871 
          0.89705502       0.07912805       0.75224754 
          0.65172444       0.76481344       0.68564300 
          0.77713383       0.58243668       0.85846482 
          0.81859422       0.71206028       0.56135573 
          0.84631794       0.49906058       0.68853039 
          0.82959421       0.51582681       0.41799077 
          0.88722963       0.72033051       0.46542670 
          0.83768726       0.80595203       0.27682614 
          0.76110811       0.41601524       0.25085895 
          0.66491657       0.60710380       0.37532847 
          0.89653628       0.07632326       0.43630873 
          0.81583024       0.96027651       0.45055215 
          0.93719803       0.21158607       0.25043865 
          0.90201302       0.29067131       0.72866086 
          0.82619970       0.09555745       0.78060691 
          0.94377911       0.10082568       0.79300605 
          0.71611158       0.13379785       0.22896543 
  
 
 
  
      46.46   46.47
      47.20   47.21
   
       1702.69482659 
     194706.38774531 
    -253608.36111481 
       3581.48132199 
      55525.36779404 
     -55021.89584449 
          0.00092230 
      -5796.89503211 
      70494.80284956 
      11583.58346838 
      11583.58254608 
      11583.58316094 
   
  
  
      49.82   49.82
      49.82   49.82
   
       3331.91653576 
       3331.94396108 
       3331.92567754 
   
  
  
      52.03   52.03
      52.03   52.03
   
       2289.01990815 
       2288.99788967 
       2289.01256866 
   
  
  
      60.92   60.93
      60.92   60.93
   
       2208.07392119 
       2208.02103590 
       2208.05629276 
   
  
  
      58.84   58.85
      59.19   59.21
   
       2202.30081400 
       2202.23684295 
       2202.27949032 
   
  
  
      50.09   50.10
      51.30   51.33
   
       2266.04544862 
       2265.99867498 
       2266.02985741 
   
  
  
      51.51   51.52
      52.41   52.43
   
       1758.34962113 
       1758.40359891 
       1758.36761372 
   
  
  
      40.98   41.00
      41.90   41.91
   
       2237.42918237 
       2237.47811916 
       2237.44549464