! Pwscf input file created with pymatgen.py 
! Compound: Al2ZnSe4
&control
         calculation     = 'bands'
         prefix          = 'Al2ZnSe4'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           12.7835214310543126
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.0000000000000002
         celldm(4)       =           -0.6622337505114799
         celldm(5)       =           -0.6622337505114799
         celldm(6)       =            0.3244675010229599
         nat             =        7
         ntyp            =        3
         ecutwfc         =       45.00000000
         ecutrho         =      276.00000000
         occupations     =  'smearing'  
         smearing        =  'f-d' 
         degauss         =        1.00000000e-03  
         noncolin        =  .true. 
         lspinorb        =  .true. 
/
&electrons
         conv_thr        =        1.00000000e-08 
         mixing_beta     =        3.00000000e-01    
   /
ATOMIC_SPECIES
Se  78.9600 Se_MT_PBE.UPF 
Al  26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Zn  65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
279
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.01250000 1.0 
      0.00000000       0.00000000       0.02500000 1.0 
      0.00000000       0.00000000       0.03750000 1.0 
      0.00000000       0.00000000       0.05000000 1.0 
      0.00000000       0.00000000       0.06250000 1.0 
      0.00000000       0.00000000       0.07500000 1.0 
      0.00000000       0.00000000       0.08750000 1.0 
      0.00000000       0.00000000       0.10000000 1.0 
      0.00000000       0.00000000       0.11250000 1.0 
      0.00000000       0.00000000       0.12500000 1.0 
      0.00000000       0.00000000       0.13750000 1.0 
      0.00000000       0.00000000       0.15000000 1.0 
      0.00000000       0.00000000       0.16250000 1.0 
      0.00000000       0.00000000       0.17500000 1.0 
      0.00000000       0.00000000       0.18750000 1.0 
      0.00000000       0.00000000       0.20000000 1.0 
      0.00000000       0.00000000       0.21250000 1.0 
      0.00000000       0.00000000       0.22500000 1.0 
      0.00000000       0.00000000       0.23750000 1.0 
      0.00000000       0.00000000       0.25000000 1.0 
      0.00000000       0.00000000       0.26250000 1.0 
      0.00000000       0.00000000       0.27500000 1.0 
      0.00000000       0.00000000       0.28750000 1.0 
      0.00000000       0.00000000       0.30000000 1.0 
      0.00000000       0.00000000       0.31250000 1.0 
      0.00000000       0.00000000       0.32500000 1.0 
      0.00000000       0.00000000       0.33750000 1.0 
      0.00000000       0.00000000       0.35000000 1.0 
      0.00000000       0.00000000       0.36250000 1.0 
      0.00000000       0.00000000       0.37500000 1.0 
      0.00000000       0.00000000       0.38750000 1.0 
      0.00000000       0.00000000       0.40000000 1.0 
      0.00000000       0.00000000       0.41250000 1.0 
      0.00000000       0.00000000       0.42500000 1.0 
      0.00000000       0.00000000       0.43750000 1.0 
      0.00000000       0.00000000       0.45000000 1.0 
      0.00000000       0.00000000       0.46250000 1.0 
      0.00000000       0.00000000       0.47500000 1.0 
      0.00000000       0.00000000       0.48750000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
     -0.01159184       0.01159184       0.50000000 1.0 
     -0.02318367       0.02318367       0.50000000 1.0 
     -0.03477551       0.03477551       0.50000000 1.0 
     -0.04636735       0.04636735       0.50000000 1.0 
     -0.05795918       0.05795918       0.50000000 1.0 
     -0.06955102       0.06955102       0.50000000 1.0 
     -0.08114286       0.08114286       0.50000000 1.0 
     -0.09273470       0.09273470       0.50000000 1.0 
     -0.10432653       0.10432653       0.50000000 1.0 
     -0.11591837       0.11591837       0.50000000 1.0 
     -0.12751021       0.12751021       0.50000000 1.0 
     -0.12751021       0.12751021       0.50000000 1.0 
     -0.13597588       0.13597588       0.49153432 1.0 
     -0.14444156       0.14444156       0.48306865 1.0 
     -0.15290724       0.15290724       0.47460297 1.0 
     -0.16137292       0.16137292       0.46613729 1.0 
     -0.16983859       0.16983859       0.45767161 1.0 
     -0.17830427       0.17830427       0.44920594 1.0 
     -0.18676995       0.18676995       0.44074026 1.0 
     -0.19523562       0.19523562       0.43227458 1.0 
     -0.20370130       0.20370130       0.42380891 1.0 
     -0.21216698       0.21216698       0.41534323 1.0 
     -0.22063265       0.22063265       0.40687755 1.0 
     -0.22909833       0.22909833       0.39841187 1.0 
     -0.23756401       0.23756401       0.38994620 1.0 
     -0.24602969       0.24602969       0.38148052 1.0 
     -0.25449536       0.25449536       0.37301484 1.0 
     -0.26296104       0.26296104       0.36454917 1.0 
     -0.27142672       0.27142672       0.35608349 1.0 
     -0.27989239       0.27989239       0.34761781 1.0 
     -0.28835807       0.28835807       0.33915213 1.0 
     -0.29682375       0.29682375       0.33068646 1.0 
     -0.30528943       0.30528943       0.32222078 1.0 
     -0.31375510       0.31375510       0.31375510 1.0 
     -0.31375510       0.31375510       0.31375510 1.0 
     -0.30503968       0.30503968       0.30503968 1.0 
     -0.29632426       0.29632426       0.29632426 1.0 
     -0.28760884       0.28760884       0.28760884 1.0 
     -0.27889343       0.27889343       0.27889343 1.0 
     -0.27017801       0.27017801       0.27017801 1.0 
     -0.26146259       0.26146259       0.26146259 1.0 
     -0.25274717       0.25274717       0.25274717 1.0 
     -0.24403175       0.24403175       0.24403175 1.0 
     -0.23531633       0.23531633       0.23531633 1.0 
     -0.22660091       0.22660091       0.22660091 1.0 
     -0.21788549       0.21788549       0.21788549 1.0 
     -0.20917007       0.20917007       0.20917007 1.0 
     -0.20045465       0.20045465       0.20045465 1.0 
     -0.19173923       0.19173923       0.19173923 1.0 
     -0.18302381       0.18302381       0.18302381 1.0 
     -0.17430839       0.17430839       0.17430839 1.0 
     -0.16559297       0.16559297       0.16559297 1.0 
     -0.15687755       0.15687755       0.15687755 1.0 
     -0.14816213       0.14816213       0.14816213 1.0 
     -0.13944671       0.13944671       0.13944671 1.0 
     -0.13073129       0.13073129       0.13073129 1.0 
     -0.12201587       0.12201587       0.12201587 1.0 
     -0.11330045       0.11330045       0.11330045 1.0 
     -0.10458503       0.10458503       0.10458503 1.0 
     -0.09586961       0.09586961       0.09586961 1.0 
     -0.08715420       0.08715420       0.08715420 1.0 
     -0.07843878       0.07843878       0.07843878 1.0 
     -0.06972336       0.06972336       0.06972336 1.0 
     -0.06100794       0.06100794       0.06100794 1.0 
     -0.05229252       0.05229252       0.05229252 1.0 
     -0.04357710       0.04357710       0.04357710 1.0 
     -0.03486168       0.03486168       0.03486168 1.0 
     -0.02614626       0.02614626       0.02614626 1.0 
     -0.01743084       0.01743084       0.01743084 1.0 
     -0.00871542       0.00871542       0.00871542 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.01724138       0.01724138      -0.01724138 1.0 
      0.03448276       0.03448276      -0.03448276 1.0 
      0.05172414       0.05172414      -0.05172414 1.0 
      0.06896552       0.06896552      -0.06896552 1.0 
      0.08620690       0.08620690      -0.08620690 1.0 
      0.10344828       0.10344828      -0.10344828 1.0 
      0.12068966       0.12068966      -0.12068966 1.0 
      0.13793103       0.13793103      -0.13793103 1.0 
      0.15517241       0.15517241      -0.15517241 1.0 
      0.17241379       0.17241379      -0.17241379 1.0 
      0.18965517       0.18965517      -0.18965517 1.0 
      0.20689655       0.20689655      -0.20689655 1.0 
      0.22413793       0.22413793      -0.22413793 1.0 
      0.24137931       0.24137931      -0.24137931 1.0 
      0.25862069       0.25862069      -0.25862069 1.0 
      0.27586207       0.27586207      -0.27586207 1.0 
      0.29310345       0.29310345      -0.29310345 1.0 
      0.31034483       0.31034483      -0.31034483 1.0 
      0.32758621       0.32758621      -0.32758621 1.0 
      0.34482759       0.34482759      -0.34482759 1.0 
      0.36206897       0.36206897      -0.36206897 1.0 
      0.37931034       0.37931034      -0.37931034 1.0 
      0.39655172       0.39655172      -0.39655172 1.0 
      0.41379310       0.41379310      -0.41379310 1.0 
      0.43103448       0.43103448      -0.43103448 1.0 
      0.44827586       0.44827586      -0.44827586 1.0 
      0.46551724       0.46551724      -0.46551724 1.0 
      0.48275862       0.48275862      -0.48275862 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 
      0.49153432       0.50846568      -0.49153432 1.0 
      0.48306865       0.51693135      -0.48306865 1.0 
      0.47460297       0.52539703      -0.47460297 1.0 
      0.46613729       0.53386271      -0.46613729 1.0 
      0.45767161       0.54232839      -0.45767161 1.0 
      0.44920594       0.55079406      -0.44920594 1.0 
      0.44074026       0.55925974      -0.44074026 1.0 
      0.43227458       0.56772542      -0.43227458 1.0 
      0.42380891       0.57619109      -0.42380891 1.0 
      0.41534323       0.58465677      -0.41534323 1.0 
      0.40687755       0.59312245      -0.40687755 1.0 
      0.39841187       0.60158813      -0.39841187 1.0 
      0.38994620       0.61005380      -0.38994620 1.0 
      0.38148052       0.61851948      -0.38148052 1.0 
      0.37301484       0.62698516      -0.37301484 1.0 
      0.36454917       0.63545083      -0.36454917 1.0 
      0.35608349       0.64391651      -0.35608349 1.0 
      0.34761781       0.65238219      -0.34761781 1.0 
      0.33915213       0.66084787      -0.33915213 1.0 
      0.33068646       0.66931354      -0.33068646 1.0 
      0.32222078       0.67777922      -0.32222078 1.0 
      0.31375510       0.68624490      -0.31375510 1.0 
      0.31375510       0.68624490      -0.31375510 1.0 
      0.29414541       0.67460459      -0.29414541 1.0 
      0.27453572       0.66296428      -0.27453572 1.0 
      0.25492602       0.65132398      -0.25492602 1.0 
      0.23531633       0.63968367      -0.23531633 1.0 
      0.21570663       0.62804337      -0.21570663 1.0 
      0.19609694       0.61640306      -0.19609694 1.0 
      0.17648725       0.60476275      -0.17648725 1.0 
      0.15687755       0.59312245      -0.15687755 1.0 
      0.13726786       0.58148214      -0.13726786 1.0 
      0.11765816       0.56984184      -0.11765816 1.0 
      0.09804847       0.55820153      -0.09804847 1.0 
      0.07843878       0.54656122      -0.07843878 1.0 
      0.05882908       0.53492092      -0.05882908 1.0 
      0.03921939       0.52328061      -0.03921939 1.0 
      0.01960969       0.51164031      -0.01960969 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.00862069       0.49137931       0.00862069 1.0 
      0.01724138       0.48275862       0.01724138 1.0 
      0.02586207       0.47413793       0.02586207 1.0 
      0.03448276       0.46551724       0.03448276 1.0 
      0.04310345       0.45689655       0.04310345 1.0 
      0.05172414       0.44827586       0.05172414 1.0 
      0.06034483       0.43965517       0.06034483 1.0 
      0.06896552       0.43103448       0.06896552 1.0 
      0.07758621       0.42241379       0.07758621 1.0 
      0.08620690       0.41379310       0.08620690 1.0 
      0.09482759       0.40517241       0.09482759 1.0 
      0.10344828       0.39655172       0.10344828 1.0 
      0.11206897       0.38793103       0.11206897 1.0 
      0.12068966       0.37931034       0.12068966 1.0 
      0.12931034       0.37068966       0.12931034 1.0 
      0.13793103       0.36206897       0.13793103 1.0 
      0.14655172       0.35344828       0.14655172 1.0 
      0.15517241       0.34482759       0.15517241 1.0 
      0.16379310       0.33620690       0.16379310 1.0 
      0.17241379       0.32758621       0.17241379 1.0 
      0.18103448       0.31896552       0.18103448 1.0 
      0.18965517       0.31034483       0.18965517 1.0 
      0.19827586       0.30172414       0.19827586 1.0 
      0.20689655       0.29310345       0.20689655 1.0 
      0.21551724       0.28448276       0.21551724 1.0 
      0.22413793       0.27586207       0.22413793 1.0 
      0.23275862       0.26724138       0.23275862 1.0 
      0.24137931       0.25862069       0.24137931 1.0 
      0.25000000       0.25000000       0.25000000 1.0 
      0.25000000       0.25000000       0.25000000 1.0 
      0.26388889       0.26388889       0.22902721 1.0 
      0.27777778       0.27777778       0.20805442 1.0 
      0.29166667       0.29166667       0.18708163 1.0 
      0.30555556       0.30555556       0.16610884 1.0 
      0.31944444       0.31944444       0.14513605 1.0 
      0.33333333       0.33333333       0.12416326 1.0 
      0.34722222       0.34722222       0.10319048 1.0 
      0.36111111       0.36111111       0.08221769 1.0 
      0.37500000       0.37500000       0.06124490 1.0 
      0.38888889       0.38888889       0.04027211 1.0 
      0.40277778       0.40277778       0.01929932 1.0 
      0.41666667       0.41666667      -0.00167347 1.0 
      0.43055556       0.43055556      -0.02264626 1.0 
      0.44444444       0.44444444      -0.04361905 1.0 
      0.45833333       0.45833333      -0.06459184 1.0 
      0.47222222       0.47222222      -0.08556463 1.0 
      0.48611111       0.48611111      -0.10653742 1.0 
      0.50000000       0.50000000      -0.12751021 1.0 
      0.50000000       0.50000000      -0.12751021 1.0 
      0.50000000       0.50000000      -0.13992653 1.0 
      0.50000000       0.50000000      -0.15234286 1.0 
      0.50000000       0.50000000      -0.16475919 1.0 
      0.50000000       0.50000000      -0.17717551 1.0 
      0.50000000       0.50000000      -0.18959184 1.0 
      0.50000000       0.50000000      -0.20200817 1.0 
      0.50000000       0.50000000      -0.21442449 1.0 
      0.50000000       0.50000000      -0.22684082 1.0 
      0.50000000       0.50000000      -0.23925714 1.0 
      0.50000000       0.50000000      -0.25167347 1.0 
      0.50000000       0.50000000      -0.26408980 1.0 
      0.50000000       0.50000000      -0.27650612 1.0 
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      0.50000000       0.50000000      -0.30133878 1.0 
      0.50000000       0.50000000      -0.31375510 1.0 
      0.50000000       0.50000000      -0.32617143 1.0 
      0.50000000       0.50000000      -0.33858776 1.0 
      0.50000000       0.50000000      -0.35100408 1.0 
      0.50000000       0.50000000      -0.36342041 1.0 
      0.50000000       0.50000000      -0.37583674 1.0 
      0.50000000       0.50000000      -0.38825306 1.0 
      0.50000000       0.50000000      -0.40066939 1.0 
      0.50000000       0.50000000      -0.41308571 1.0 
      0.50000000       0.50000000      -0.42550204 1.0 
      0.50000000       0.50000000      -0.43791837 1.0 
      0.50000000       0.50000000      -0.45033469 1.0 
      0.50000000       0.50000000      -0.46275102 1.0 
      0.50000000       0.50000000      -0.47516735 1.0 
      0.50000000       0.50000000      -0.48758367 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.01666667       0.01666667       0.48333333 1.0 
      0.03333333       0.03333333       0.46666667 1.0 
      0.05000000       0.05000000       0.45000000 1.0 
      0.06666667       0.06666667       0.43333333 1.0 
      0.08333333       0.08333333       0.41666667 1.0 
      0.10000000       0.10000000       0.40000000 1.0 
      0.11666667       0.11666667       0.38333333 1.0 
      0.13333333       0.13333333       0.36666667 1.0 
      0.15000000       0.15000000       0.35000000 1.0 
      0.16666667       0.16666667       0.33333333 1.0 
      0.18333333       0.18333333       0.31666667 1.0 
      0.20000000       0.20000000       0.30000000 1.0 
      0.21666667       0.21666667       0.28333333 1.0 
      0.23333333       0.23333333       0.26666667 1.0 
      0.25000000       0.25000000       0.25000000 1.0 

