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 
    
   
   
           0.18043917       0.11356062       0.37692408 
           0.59678932       0.42255892       0.16410489 
           0.39637456       0.12237601       0.38041207 
           0.37510161       0.41305150       0.15805518 
           0.28475810       0.16495652       0.16361207 
           0.48835487       0.37042240       0.37614591 
           0.51369432       0.16300404       0.15695896 
           0.25867775       0.37127782       0.37961900 
           0.18044704       0.11348633       0.87674090 
           0.59477898       0.42302876       0.66060852 
           0.39649561       0.12270845       0.88088946 
           0.37527453       0.41319824       0.65835868 
           0.28488501       0.16505550       0.66363393 
           0.48896744       0.37051209       0.87757630 
           0.51304071       0.16316002       0.65736774 
           0.25864223       0.37125698       0.87948174 
           0.18035316       0.61293335       0.37744895 
           0.59025379       0.91768450       0.16418694 
           0.39593142       0.62081332       0.38208248 
           0.37429977       0.91428530       0.15837003 
           0.28472764       0.66478412       0.16412280 
           0.48562111       0.87005298       0.37679942 
           0.51164584       0.65986120       0.16225148 
           0.25821666       0.87127372       0.37952370 
           0.18038017       0.61298382       0.87733486 
           0.59015754       0.91870799       0.66371265 
           0.39601796       0.62067255       0.88227739 
           0.37427485       0.91442481       0.65842528 
           0.28479105       0.66480933       0.66408993 
           0.48570567       0.87016563       0.87701361 
           0.51132690       0.66063561       0.66257745 
           0.25827603       0.87127270       0.87949702 
           0.23242100       0.18008925       0.49525057 
           0.54288697       0.34569833       0.04110170 
           0.46472741       0.18349802       0.48268709 
           0.30540985       0.35209700       0.05603069 
           0.34992115       0.10228139       0.05551167 
           0.42175592       0.43469183       0.48510513 
           0.58469636       0.09032527       0.06908262 
           0.18364050       0.43530727       0.46507765 
           0.33092245       0.25898653       0.29917149 
           0.43897887       0.27644752       0.24076627 
           0.55401121       0.26682131       0.28327939 
           0.21504030       0.26806368       0.25273652 
           0.22310236       0.03068103       0.24677957 
           0.55048570       0.50501338       0.29745116 
           0.44323486       0.02727329       0.24145904 
           0.32785948       0.50712756       0.29848604 
           0.23241631       0.17998691       0.99511775 
           0.54183420       0.34522767       0.53994661 
           0.46529265       0.18342476       0.98277721 
           0.30557747       0.35208979       0.55607692 
           0.34974944       0.10197047       0.55527147 
           0.42184769       0.43443010       0.98523189 
           0.58411656       0.09118052       0.56879762 
           0.18360512       0.43529368       0.96488101 
           0.33106568       0.25905357       0.79921353 
           0.43917976       0.27671318       0.74142403 
           0.55412130       0.26735109       0.78267256 
           0.21510942       0.26805347       0.75262643 
           0.22319798       0.03068171       0.74667284 
           0.55066576       0.50538742       0.79681025 
           0.44305916       0.02752142       0.74149600 
           0.32793935       0.50715941       0.79858831 
           0.23211243       0.68002149       0.49578117 
           0.53685129       0.85206876       0.04774363 
           0.46335052       0.68492874       0.48481809 
           0.30506599       0.85207639       0.05616705 
           0.34973514       0.60090447       0.05600200 
           0.42066335       0.93548763       0.48485551 
           0.58159593       0.60093945       0.07079912 
           0.18337686       0.93603064       0.46493851 
           0.33031237       0.75883595       0.29980243 
           0.43784502       0.77647963       0.24233898 
           0.55402229       0.76523319       0.28986005 
           0.21460886       0.76765780       0.25312675 
           0.22332073       0.53049622       0.24726983 
           0.54860471       0.00317437       0.29395609 
           0.44357062       0.52703874       0.24218894 
           0.32750862       0.00760673       0.29823874 
           0.23216589       0.68000663       0.99567238 
           0.53691413       0.85215450       0.54757646 
           0.46384707       0.68426217       0.98439294 
           0.30508630       0.85199968       0.55619269 
           0.34970555       0.60087462       0.55606794 
           0.42066507       0.93542486       0.98475420 
           0.58015354       0.60010527       0.56802842 
           0.18338021       0.93602177       0.96481249 
           0.33038237       0.75886435       0.79978312 
           0.43792152       0.77670177       0.74253129 
           0.55431573       0.76556185       0.78958107 
           0.21462096       0.76769397       0.75301764 
           0.22338481       0.53052283       0.74720709 
           0.54838494       0.00348058       0.79384661 
           0.44373492       0.52711834       0.74256950 
           0.32758791       0.00780389       0.79842613 
           0.67982512       0.39731631       0.17883727 
           0.68025578       0.40026506       0.66489831 
           0.74816052       0.43226263       0.66510341 
           0.80113922       0.33824251       0.16889349 
           0.77724593       0.37483162       0.83606675 
           0.78676897       0.34938915       0.54156355 
           0.76090584       0.61068088       0.62397592 
           0.83444126       0.45556048       0.16289474 
           0.83173531       0.22465432       0.23202729 
           0.77468493       0.26968129       0.85999777 
           0.82184370       0.40415960       0.84689379 
           0.75054990       0.41557844       0.90748449 
           0.78125963       0.24486073       0.56604845 
           0.76950205       0.37946091       0.44151219 
           0.83285768       0.37013174       0.53974269 
           0.74241586       0.65969114       0.70115413 
           0.80668177       0.63402332       0.61667618 
           0.74062925       0.64976448       0.52921719 
           0.87626665       0.45170397       0.11265808 
           0.81000491       0.53669611       0.11026324 
           0.84266504       0.47432107       0.26381428 
           0.83973895       0.23172012       0.33639338 
           0.80543140       0.13913265       0.22910806 
           0.87343610       0.21073470       0.18470333 
           0.79053856       0.32703843       0.07443234 
           0.71990862       0.37130990       0.19281846 
   
  
  
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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 
   
  
  
          0.18043917       0.11356062       0.37692408 
          0.59678932       0.42255892       0.16410489 
          0.39637456       0.12237601       0.38041207 
          0.37510161       0.41305150       0.15805518 
          0.28475810       0.16495652       0.16361207 
          0.48835487       0.37042240       0.37614591 
          0.51369432       0.16300404       0.15695896 
          0.25867775       0.37127782       0.37961900 
          0.18044704       0.11348633       0.87674090 
          0.59477898       0.42302876       0.66060852 
          0.39649561       0.12270845       0.88088946 
          0.37527453       0.41319824       0.65835868 
          0.28488501       0.16505550       0.66363393 
          0.48896744       0.37051209       0.87757630 
          0.51304071       0.16316002       0.65736774 
          0.25864223       0.37125698       0.87948174 
          0.18035316       0.61293335       0.37744895 
          0.59025379       0.91768450       0.16418694 
          0.39593142       0.62081332       0.38208248 
          0.37429977       0.91428530       0.15837003 
          0.28472764       0.66478412       0.16412280 
          0.48562111       0.87005298       0.37679942 
          0.51164584       0.65986120       0.16225148 
          0.25821666       0.87127372       0.37952370 
          0.18038017       0.61298382       0.87733486 
          0.59015754       0.91870799       0.66371265 
          0.39601796       0.62067255       0.88227739 
          0.37427485       0.91442481       0.65842528 
          0.28479105       0.66480933       0.66408993 
          0.48570567       0.87016563       0.87701361 
          0.51132690       0.66063561       0.66257745 
          0.25827603       0.87127270       0.87949702 
          0.23242100       0.18008925       0.49525057 
          0.54288697       0.34569833       0.04110170 
          0.46472741       0.18349802       0.48268709 
          0.30540985       0.35209700       0.05603069 
          0.34992115       0.10228139       0.05551167 
          0.42175592       0.43469183       0.48510513 
          0.58469636       0.09032527       0.06908262 
          0.18364050       0.43530727       0.46507765 
          0.33092245       0.25898653       0.29917149 
          0.43897887       0.27644752       0.24076627 
          0.55401121       0.26682131       0.28327939 
          0.21504030       0.26806368       0.25273652 
          0.22310236       0.03068103       0.24677957 
          0.55048570       0.50501338       0.29745116 
          0.44323486       0.02727329       0.24145904 
          0.32785948       0.50712756       0.29848604 
          0.23241631       0.17998691       0.99511775 
          0.54183420       0.34522767       0.53994661 
          0.46529265       0.18342476       0.98277721 
          0.30557747       0.35208979       0.55607692 
          0.34974944       0.10197047       0.55527147 
          0.42184769       0.43443010       0.98523189 
          0.58411656       0.09118052       0.56879762 
          0.18360512       0.43529368       0.96488101 
          0.33106568       0.25905357       0.79921353 
          0.43917976       0.27671318       0.74142403 
          0.55412130       0.26735109       0.78267256 
          0.21510942       0.26805347       0.75262643 
          0.22319798       0.03068171       0.74667284 
          0.55066576       0.50538742       0.79681025 
          0.44305916       0.02752142       0.74149600 
          0.32793935       0.50715941       0.79858831 
          0.23211243       0.68002149       0.49578117 
          0.53685129       0.85206876       0.04774363 
          0.46335052       0.68492874       0.48481809 
          0.30506599       0.85207639       0.05616705 
          0.34973514       0.60090447       0.05600200 
          0.42066335       0.93548763       0.48485551 
          0.58159593       0.60093945       0.07079912 
          0.18337686       0.93603064       0.46493851 
          0.33031237       0.75883595       0.29980243 
          0.43784502       0.77647963       0.24233898 
          0.55402229       0.76523319       0.28986005 
          0.21460886       0.76765780       0.25312675 
          0.22332073       0.53049622       0.24726983 
          0.54860471       0.00317437       0.29395609 
          0.44357062       0.52703874       0.24218894 
          0.32750862       0.00760673       0.29823874 
          0.23216589       0.68000663       0.99567238 
          0.53691413       0.85215450       0.54757646 
          0.46384707       0.68426217       0.98439294 
          0.30508630       0.85199968       0.55619269 
          0.34970555       0.60087462       0.55606794 
          0.42066507       0.93542486       0.98475420 
          0.58015354       0.60010527       0.56802842 
          0.18338021       0.93602177       0.96481249 
          0.33038237       0.75886435       0.79978312 
          0.43792152       0.77670177       0.74253129 
          0.55431573       0.76556185       0.78958107 
          0.21462096       0.76769397       0.75301764 
          0.22338481       0.53052283       0.74720709 
          0.54838494       0.00348058       0.79384661 
          0.44373492       0.52711834       0.74256950 
          0.32758791       0.00780389       0.79842613 
          0.67982512       0.39731631       0.17883727 
          0.68025578       0.40026506       0.66489831 
          0.74816052       0.43226263       0.66510341 
          0.80113922       0.33824251       0.16889349 
          0.77724593       0.37483162       0.83606675 
          0.78676897       0.34938915       0.54156355 
          0.76090584       0.61068088       0.62397592 
          0.83444126       0.45556048       0.16289474 
          0.83173531       0.22465432       0.23202729 
          0.77468493       0.26968129       0.85999777 
          0.82184370       0.40415960       0.84689379 
          0.75054990       0.41557844       0.90748449 
          0.78125963       0.24486073       0.56604845 
          0.76950205       0.37946091       0.44151219 
          0.83285768       0.37013174       0.53974269 
          0.74241586       0.65969114       0.70115413 
          0.80668177       0.63402332       0.61667618 
          0.74062925       0.64976448       0.52921719 
          0.87626665       0.45170397       0.11265808 
          0.81000491       0.53669611       0.11026324 
          0.84266504       0.47432107       0.26381428 
          0.83973895       0.23172012       0.33639338 
          0.80543140       0.13913265       0.22910806 
          0.87343610       0.21073470       0.18470333 
          0.79053856       0.32703843       0.07443234 
          0.71990862       0.37130990       0.19281846 
  
 
 
  
      13.26   13.27
      13.72   13.73
   
       1725.66784349 
     200219.24648825 
    -264749.16007612 
       3540.57744083 
      55874.05129836 
     -55372.38689727 
         -0.01841115 
      -4255.10381741 
      70939.54467826 
       7922.41854726 
       7922.43695841 
       7922.42468431 
   
  
  
      14.52   14.53
      14.52   14.53
   
       -313.49010569 
       -313.50479897 
       -313.49500345 
   
  
  
      14.51   14.52
      14.51   14.52
   
      -1163.09393313 
      -1163.26945003 
      -1163.15243877 
   
  
  
      20.13   20.14
      20.13   20.14
   
      -1239.32646001 
      -1239.50424006 
      -1239.38572003 
   
  
  
      16.48   16.49
      16.78   16.79
   
      -1250.46408126 
      -1250.64119063 
      -1250.52311772 
   
  
  
      14.38   14.40
      15.18   15.20
   
      -1038.96709660 
      -1038.97230318 
      -1038.96883213 
   
  
  
      14.51   14.51
      15.31   15.32
   
      -1032.94360998 
      -1032.95854135 
      -1032.94858710 
   
  
  
      16.23   16.24
      17.04   17.05
   
      -1032.74269255 
      -1032.78316721 
      -1032.75618410 
   
  
  
      15.79   15.80
      16.59   16.60
   
      -1032.09711682 
      -1032.11308034 
      -1032.10243799 
   
  
  
      15.31   15.33
      16.10   16.11
   
      -1030.63161987 
      -1030.62942803 
      -1030.63088926 
   
  
  
      14.83   14.84
      15.50   15.51
   
      -1029.77105450 
      -1029.81768462 
      -1029.78659787 
   
  
  
      15.09   15.11
      15.77   15.79
   
      -1029.37628045 
      -1029.43805186 
      -1029.39687092 
   
  
  
      14.60   14.61
      15.27   15.28
   
      -1029.35059565 
      -1029.41064428 
      -1029.37061186 
   
  
  
      14.68   14.70
      15.33   15.35
   
      -1029.28871352 
      -1029.36055228 
      -1029.31265977 
   
  
  
      14.38   14.40
      15.07   15.10
   
      -1029.25205771 
      -1029.30332303 
      -1029.26914615