vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 05 22 
  22:57:55 
 
 
  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 
    
   
   
           0.17200133       0.11446284       0.36134712 
           0.58836193       0.42085704       0.14693042 
           0.38825291       0.12362162       0.36581475 
           0.36689610       0.41399996       0.14205154 
           0.27640370       0.16581769       0.14816360 
           0.48005606       0.37169484       0.35973805 
           0.50518548       0.16406726       0.14271539 
           0.25028438       0.37219998       0.36393987 
           0.17197881       0.11449337       0.86099231 
           0.58840897       0.42252010       0.63654269 
           0.38847544       0.12413882       0.86631058 
           0.36699672       0.41406853       0.64289760 
           0.27651875       0.16586677       0.64820683 
           0.48174548       0.37212843       0.86072128 
           0.50468337       0.16470559       0.64302434 
           0.25021200       0.37222275       0.86392062 
           0.17196022       0.61382360       0.36199637 
           0.58173865       0.91889503       0.14928069 
           0.38782147       0.62151477       0.36700669 
           0.36592005       0.91512266       0.14352119 
           0.27636335       0.66575564       0.14873327 
           0.47709134       0.87034914       0.36212739 
           0.50423118       0.66002076       0.14666235 
           0.24978690       0.87220062       0.36411357 
           0.17196549       0.61393833       0.86175499 
           0.58146844       0.92020895       0.64853720 
           0.38799058       0.62134648       0.86729417 
           0.36588919       0.91527977       0.64363300 
           0.27647402       0.66581150       0.64873152 
           0.47722875       0.87074068       0.86207360 
           0.50379404       0.66073727       0.64724028 
           0.24982745       0.87227245       0.86412378 
           0.22408132       0.18111571       0.47940164 
           0.53469374       0.34760659       0.02538882 
           0.45650651       0.18527778       0.46797483 
           0.29720414       0.35295575       0.04026889 
           0.34157543       0.10321562       0.04008367 
           0.41364634       0.43566813       0.47021294 
           0.57672643       0.09214042       0.05504564 
           0.17535699       0.43627954       0.44971701 
           0.32269905       0.25987795       0.28347804 
           0.43092598       0.27759001       0.22566543 
           0.54625083       0.26682973       0.26860390 
           0.20662385       0.26903308       0.23688439 
           0.21467105       0.03157918       0.23117335 
           0.54323857       0.50473618       0.28138088 
           0.43470948       0.02851001       0.22668517 
           0.31966846       0.50796176       0.28294394 
           0.22404566       0.18105419       0.97924821 
           0.53307428       0.34789745       0.52405415 
           0.45754003       0.18545067       0.96739789 
           0.29732290       0.35294772       0.54049108 
           0.34135243       0.10283799       0.53985880 
           0.41420153       0.43540442       0.96997104 
           0.57544044       0.09266555       0.55344814 
           0.17528512       0.43632770       0.94953260 
           0.32294145       0.25994408       0.78352969 
           0.43156974       0.27831132       0.72668985 
           0.54777043       0.26823398       0.76611011 
           0.20671751       0.26907442       0.73675684 
           0.21474476       0.03158111       0.73106028 
           0.54467491       0.50523075       0.77869584 
           0.43465004       0.02884998       0.72685915 
           0.31980953       0.50803849       0.78320253 
           0.22373384       0.68107745       0.48017494 
           0.52878676       0.85247094       0.03243213 
           0.45507293       0.68533584       0.47044181 
           0.29668796       0.85297057       0.04081068 
           0.34142050       0.60154955       0.04058521 
           0.41246777       0.93674123       0.47015309 
           0.57460842       0.60098789       0.05601200 
           0.17490866       0.93702799       0.44952976 
           0.32190374       0.75961892       0.28460567 
           0.42950023       0.77722719       0.22789557 
           0.54581337       0.76545617       0.27462454 
           0.20613937       0.76857531       0.23738240 
           0.21493735       0.53143197       0.23167920 
           0.53975676       0.00362501       0.27880425 
           0.43591947       0.52803563       0.22747361 
           0.31909137       0.00858317       0.28301171 
           0.22369106       0.68112139       0.98011838 
           0.52875979       0.85231977       0.53219250 
           0.45570241       0.68491025       0.97001251 
           0.29674594       0.85290576       0.54076977 
           0.34140190       0.60142023       0.54082910 
           0.41246213       0.93674673       0.97003271 
           0.57242652       0.60220029       0.55071056 
           0.17486675       0.93712854       0.94932591 
           0.32195180       0.75975187       0.78463406 
           0.42950951       0.77748507       0.72808553 
           0.54595297       0.76613546       0.77433631 
           0.20617555       0.76864634       0.73734315 
           0.21505188       0.53147931       0.73168288 
           0.53977747       0.00443918       0.77892133 
           0.43645465       0.52793945       0.72820019 
           0.31918014       0.00883862       0.78322988 
           0.67343173       0.39146121       0.15876063 
           0.67221892       0.39973043       0.60114695 
           0.83040675       0.41269346       0.58671282 
           0.82863357       0.37816640       0.41935144 
           0.79553324       0.31149217       0.74072338 
           0.90723284       0.37383296       0.62520087 
           0.81655209       0.58889283       0.59849981 
           0.85224549       0.46838152       0.30724187 
           0.83269822       0.24777364       0.38741122 
           0.74993993       0.28778858       0.74636172 
           0.82001945       0.22249470       0.77123957 
           0.80324145       0.36805859       0.82164249 
           0.90970041       0.26916315       0.63031019 
           0.93400463       0.41720719       0.54230034 
           0.92268377       0.39914015       0.71900581 
           0.81365087       0.59554476       0.70526239 
           0.85243330       0.65173856       0.55991705 
           0.77692478       0.63179907       0.55369409 
           0.89227823       0.43107754       0.26836571 
           0.82284423       0.48531432       0.22117952 
           0.86272203       0.56337002       0.33157784 
           0.82576203       0.17226346       0.47316063 
           0.80108184       0.23079965       0.31115370 
           0.87512314       0.22858097       0.34530758 
           0.70405938       0.34510981       0.12966076 
           0.68824894       0.39452300       0.51411858 
   
  
  
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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  
   
   
        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 
   
  
  
          0.17200133       0.11446284       0.36134712 
          0.58836193       0.42085704       0.14693042 
          0.38825291       0.12362162       0.36581475 
          0.36689610       0.41399996       0.14205154 
          0.27640370       0.16581769       0.14816360 
          0.48005606       0.37169484       0.35973805 
          0.50518548       0.16406726       0.14271539 
          0.25028438       0.37219998       0.36393987 
          0.17197881       0.11449337       0.86099231 
          0.58840897       0.42252010       0.63654269 
          0.38847544       0.12413882       0.86631058 
          0.36699672       0.41406853       0.64289760 
          0.27651875       0.16586677       0.64820683 
          0.48174548       0.37212843       0.86072128 
          0.50468337       0.16470559       0.64302434 
          0.25021200       0.37222275       0.86392062 
          0.17196022       0.61382360       0.36199637 
          0.58173865       0.91889503       0.14928069 
          0.38782147       0.62151477       0.36700669 
          0.36592005       0.91512266       0.14352119 
          0.27636335       0.66575564       0.14873327 
          0.47709134       0.87034914       0.36212739 
          0.50423118       0.66002076       0.14666235 
          0.24978690       0.87220062       0.36411357 
          0.17196549       0.61393833       0.86175499 
          0.58146844       0.92020895       0.64853720 
          0.38799058       0.62134648       0.86729417 
          0.36588919       0.91527977       0.64363300 
          0.27647402       0.66581150       0.64873152 
          0.47722875       0.87074068       0.86207360 
          0.50379404       0.66073727       0.64724028 
          0.24982745       0.87227245       0.86412378 
          0.22408132       0.18111571       0.47940164 
          0.53469374       0.34760659       0.02538882 
          0.45650651       0.18527778       0.46797483 
          0.29720414       0.35295575       0.04026889 
          0.34157543       0.10321562       0.04008367 
          0.41364634       0.43566813       0.47021294 
          0.57672643       0.09214042       0.05504564 
          0.17535699       0.43627954       0.44971701 
          0.32269905       0.25987795       0.28347804 
          0.43092598       0.27759001       0.22566543 
          0.54625083       0.26682973       0.26860390 
          0.20662385       0.26903308       0.23688439 
          0.21467105       0.03157918       0.23117335 
          0.54323857       0.50473618       0.28138088 
          0.43470948       0.02851001       0.22668517 
          0.31966846       0.50796176       0.28294394 
          0.22404566       0.18105419       0.97924821 
          0.53307428       0.34789745       0.52405415 
          0.45754003       0.18545067       0.96739789 
          0.29732290       0.35294772       0.54049108 
          0.34135243       0.10283799       0.53985880 
          0.41420153       0.43540442       0.96997104 
          0.57544044       0.09266555       0.55344814 
          0.17528512       0.43632770       0.94953260 
          0.32294145       0.25994408       0.78352969 
          0.43156974       0.27831132       0.72668985 
          0.54777043       0.26823398       0.76611011 
          0.20671751       0.26907442       0.73675684 
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          0.67343173       0.39146121       0.15876063 
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          0.83040675       0.41269346       0.58671282 
          0.82863357       0.37816640       0.41935144 
          0.79553324       0.31149217       0.74072338 
          0.90723284       0.37383296       0.62520087 
          0.81655209       0.58889283       0.59849981 
          0.85224549       0.46838152       0.30724187 
          0.83269822       0.24777364       0.38741122 
          0.74993993       0.28778858       0.74636172 
          0.82001945       0.22249470       0.77123957 
          0.80324145       0.36805859       0.82164249 
          0.90970041       0.26916315       0.63031019 
          0.93400463       0.41720719       0.54230034 
          0.92268377       0.39914015       0.71900581 
          0.81365087       0.59554476       0.70526239 
          0.85243330       0.65173856       0.55991705 
          0.77692478       0.63179907       0.55369409 
          0.89227823       0.43107754       0.26836571 
          0.82284423       0.48531432       0.22117952 
          0.86272203       0.56337002       0.33157784 
          0.82576203       0.17226346       0.47316063 
          0.80108184       0.23079965       0.31115370 
          0.87512314       0.22858097       0.34530758 
          0.70405938       0.34510981       0.12966076 
          0.68824894       0.39452300       0.51411858 
  
 
 
  
   
   
   
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