vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 05 22 
  22:57:56 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      95
       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 
    
   
   
           0.17736691       0.11384917       0.37133532 
           0.59351467       0.42315572       0.16247523 
           0.39380888       0.12307351       0.37524549 
           0.37256433       0.41336376       0.15226456 
           0.28188653       0.16530843       0.15794882 
           0.48591127       0.37095385       0.37313872 
           0.51095116       0.16387029       0.15183002 
           0.25570111       0.37167197       0.37396604 
           0.17737302       0.11380088       0.87112556 
           0.59887498       0.42517547       0.65210569 
           0.39400769       0.12334470       0.87546760 
           0.37241806       0.41339086       0.65304330 
           0.28198147       0.16523856       0.65790946 
           0.48769860       0.37125124       0.87114751 
           0.51125867       0.16463691       0.65277879 
           0.25560198       0.37167635       0.87398716 
           0.17729216       0.61322450       0.37195803 
           0.58724672       0.91798137       0.15913151 
           0.39325167       0.62103294       0.37659576 
           0.37139360       0.91469430       0.15297954 
           0.28185414       0.66503463       0.15849554 
           0.48274255       0.86996919       0.37181969 
           0.50911262       0.66046988       0.15647258 
           0.25521754       0.87165100       0.37401782 
           0.17732904       0.61336707       0.87181034 
           0.58715206       0.91894249       0.65838546 
           0.39348369       0.62095225       0.87660868 
           0.37150292       0.91461862       0.65307817 
           0.28192531       0.66520402       0.65842667 
           0.48267352       0.87000216       0.87125041 
           0.51036981       0.65791157       0.65583064 
           0.25528377       0.87169557       0.87391061 
           0.22934353       0.18066995       0.48962120 
           0.54094410       0.34568172       0.03545544 
           0.46264489       0.18518123       0.47878979 
           0.30274842       0.35235608       0.04999874 
           0.34699328       0.10256203       0.04950040 
           0.41925166       0.43485654       0.48073436 
           0.58177953       0.09065407       0.06397707 
           0.18076200       0.43578604       0.45974663 
           0.32823431       0.25930228       0.29313390 
           0.43648970       0.27716114       0.23666952 
           0.55096820       0.26720368       0.27952048 
           0.21216670       0.26843074       0.24709675 
           0.22013937       0.03104822       0.24127885 
           0.54747505       0.50581701       0.29357934 
           0.44020011       0.02795265       0.23599880 
           0.32506931       0.50737741       0.29268630 
           0.22934453       0.18058981       0.98948487 
           0.54218342       0.34907929       0.53662387 
           0.46301020       0.18472991       0.97668279 
           0.30289820       0.35232133       0.55031117 
           0.34687457       0.10237990       0.54928006 
           0.41977539       0.43462151       0.97956058 
           0.58123631       0.09127132       0.56335301 
           0.18073394       0.43578130       0.95955301 
           0.32855410       0.25936876       0.79303684 
           0.43749693       0.27782030       0.73624428 
           0.55474795       0.26856036       0.77512213 
           0.21223493       0.26840658       0.74702207 
           0.22017337       0.03102774       0.74116106 
           0.55119715       0.50237671       0.78764484 
           0.44021446       0.02819955       0.73615749 
           0.32527678       0.50747343       0.79267825 
           0.22904280       0.68054312       0.49024321 
           0.53396455       0.85214684       0.04229878 
           0.46097792       0.68407219       0.48015489 
           0.30218342       0.85230674       0.05046509 
           0.34688833       0.60097074       0.05007136 
           0.41797747       0.93625837       0.47946193 
           0.57918504       0.60075299       0.06638922 
           0.18043104       0.93651170       0.45955674 
           0.32751863       0.75907758       0.29405435 
           0.43500948       0.77672760       0.23758253 
           0.55115570       0.76539231       0.28468990 
           0.21171090       0.76793558       0.24750355 
           0.22037374       0.53084412       0.24181681 
           0.54542087       0.00349141       0.28868612 
           0.44097774       0.52701139       0.23748680 
           0.32461990       0.00820250       0.29256225 
           0.22903833       0.68050724       0.99022835 
           0.53444916       0.85060880       0.54210574 
           0.46093035       0.68454598       0.97945858 
           0.30224344       0.85226630       0.55039605 
           0.34687988       0.60074710       0.55043922 
           0.41788212       0.93598834       0.97940105 
           0.58093617       0.59860677       0.56241246 
           0.18042907       0.93650126       0.95939054 
           0.32757552       0.75916063       0.79403036 
           0.43519871       0.77659096       0.73698273 
           0.55132338       0.76456531       0.78380762 
           0.21173019       0.76798797       0.74747339 
           0.22048021       0.53092601       0.74180122 
           0.54538047       0.00379869       0.78869805 
           0.44239257       0.52748042       0.73810666 
           0.32461823       0.00823570       0.79255028 
           0.67694479       0.39516227       0.18865704 
           0.68902337       0.41072405       0.64045521 
           0.75819127       0.43001985       0.65868067 
           0.80368808       0.34660990       0.21950017 
           0.78237840       0.35354643       0.82912481 
           0.81656727       0.35520760       0.56218355 
           0.77607245       0.60794835       0.62209686 
           0.83970376       0.45928837       0.19899331 
           0.83140443       0.22716431       0.27358118 
           0.76862523       0.25251533       0.84202557 
           0.82936998       0.35259546       0.83499436 
           0.76567214       0.39509940       0.91281561 
           0.81883236       0.24973915       0.58230660 
           0.81903057       0.38515728       0.45473023 
           0.85642058       0.38921127       0.60433014 
           0.76402043       0.65639096       0.70586184 
           0.82207992       0.62460443       0.60212252 
           0.75244864       0.65477284       0.53391013 
           0.88148067       0.44567635       0.15140260 
           0.81790154       0.53748764       0.13525342 
           0.84870387       0.49374488       0.29343891 
           0.83758509       0.21954664       0.38130487 
           0.80447309       0.14605805       0.25867299 
           0.87380698       0.21200644       0.22983901 
           0.78031708       0.33944209       0.13788160 
           0.70668152       0.38264802       0.25459647 
   
  
  
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         120 
         121 
         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  
   
   
        95
        -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
  
  
        1
        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
       95
        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 
   
  
  
          0.17736691       0.11384917       0.37133532 
          0.59351467       0.42315572       0.16247523 
          0.39380888       0.12307351       0.37524549 
          0.37256433       0.41336376       0.15226456 
          0.28188653       0.16530843       0.15794882 
          0.48591127       0.37095385       0.37313872 
          0.51095116       0.16387029       0.15183002 
          0.25570111       0.37167197       0.37396604 
          0.17737302       0.11380088       0.87112556 
          0.59887498       0.42517547       0.65210569 
          0.39400769       0.12334470       0.87546760 
          0.37241806       0.41339086       0.65304330 
          0.28198147       0.16523856       0.65790946 
          0.48769860       0.37125124       0.87114751 
          0.51125867       0.16463691       0.65277879 
          0.25560198       0.37167635       0.87398716 
          0.17729216       0.61322450       0.37195803 
          0.58724672       0.91798137       0.15913151 
          0.39325167       0.62103294       0.37659576 
          0.37139360       0.91469430       0.15297954 
          0.28185414       0.66503463       0.15849554 
          0.48274255       0.86996919       0.37181969 
          0.50911262       0.66046988       0.15647258 
          0.25521754       0.87165100       0.37401782 
          0.17732904       0.61336707       0.87181034 
          0.58715206       0.91894249       0.65838546 
          0.39348369       0.62095225       0.87660868 
          0.37150292       0.91461862       0.65307817 
          0.28192531       0.66520402       0.65842667 
          0.48267352       0.87000216       0.87125041 
          0.51036981       0.65791157       0.65583064 
          0.25528377       0.87169557       0.87391061 
          0.22934353       0.18066995       0.48962120 
          0.54094410       0.34568172       0.03545544 
          0.46264489       0.18518123       0.47878979 
          0.30274842       0.35235608       0.04999874 
          0.34699328       0.10256203       0.04950040 
          0.41925166       0.43485654       0.48073436 
          0.58177953       0.09065407       0.06397707 
          0.18076200       0.43578604       0.45974663 
          0.32823431       0.25930228       0.29313390 
          0.43648970       0.27716114       0.23666952 
          0.55096820       0.26720368       0.27952048 
          0.21216670       0.26843074       0.24709675 
          0.22013937       0.03104822       0.24127885 
          0.54747505       0.50581701       0.29357934 
          0.44020011       0.02795265       0.23599880 
          0.32506931       0.50737741       0.29268630 
          0.22934453       0.18058981       0.98948487 
          0.54218342       0.34907929       0.53662387 
          0.46301020       0.18472991       0.97668279 
          0.30289820       0.35232133       0.55031117 
          0.34687457       0.10237990       0.54928006 
          0.41977539       0.43462151       0.97956058 
          0.58123631       0.09127132       0.56335301 
          0.18073394       0.43578130       0.95955301 
          0.32855410       0.25936876       0.79303684 
          0.43749693       0.27782030       0.73624428 
          0.55474795       0.26856036       0.77512213 
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          0.82936998       0.35259546       0.83499436 
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          0.81883236       0.24973915       0.58230660 
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          0.85642058       0.38921127       0.60433014 
          0.76402043       0.65639096       0.70586184 
          0.82207992       0.62460443       0.60212252 
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          0.83758509       0.21954664       0.38130487 
          0.80447309       0.14605805       0.25867299 
          0.87380698       0.21200644       0.22983901 
          0.78031708       0.33944209       0.13788160 
          0.70668152       0.38264802       0.25459647 
  
 
 
  
   
   
   
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