! Pwscf input file created with pymatgen.py 
! Compound: Al2HgSe4
&control
         calculation     = 'bands'
         prefix          = 'Al2HgSe4'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           12.7212412473408918
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.0000000000000002
         celldm(4)       =           -0.6392199031673369
         celldm(5)       =           -0.6392199031673369
         celldm(6)       =            0.2784398063346739
         nat             =        7
         ntyp            =        3
         ecutwfc         =       43.00000000
         ecutrho         =      416.00000000
         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
Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Se  78.9600 Se_MT_PBE.UPF 
Al  26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
274
      0.00000000       0.00000000       0.00000000 1.0 
     -0.00000000      -0.00000000       0.01282051 1.0 
     -0.00000000      -0.00000000       0.02564103 1.0 
     -0.00000000      -0.00000000       0.03846154 1.0 
     -0.00000000      -0.00000000       0.05128205 1.0 
     -0.00000000       0.00000000       0.06410256 1.0 
     -0.00000000      -0.00000000       0.07692308 1.0 
     -0.00000000      -0.00000000       0.08974359 1.0 
     -0.00000000      -0.00000000       0.10256410 1.0 
     -0.00000000      -0.00000000       0.11538462 1.0 
     -0.00000000       0.00000000       0.12820513 1.0 
     -0.00000000      -0.00000000       0.14102564 1.0 
     -0.00000000      -0.00000000       0.15384615 1.0 
      0.00000000      -0.00000000       0.16666667 1.0 
     -0.00000000      -0.00000000       0.17948718 1.0 
     -0.00000000      -0.00000000       0.19230769 1.0 
     -0.00000000      -0.00000000       0.20512821 1.0 
     -0.00000000      -0.00000000       0.21794872 1.0 
     -0.00000000      -0.00000000       0.23076923 1.0 
     -0.00000000      -0.00000000       0.24358974 1.0 
     -0.00000000       0.00000000       0.25641026 1.0 
     -0.00000000      -0.00000000       0.26923077 1.0 
     -0.00000000      -0.00000000       0.28205128 1.0 
     -0.00000000      -0.00000000       0.29487179 1.0 
     -0.00000000      -0.00000000       0.30769231 1.0 
      0.00000000      -0.00000000       0.32051282 1.0 
      0.00000000      -0.00000000       0.33333333 1.0 
      0.00000000      -0.00000000       0.34615385 1.0 
     -0.00000000      -0.00000000       0.35897436 1.0 
     -0.00000000      -0.00000000       0.37179487 1.0 
     -0.00000000      -0.00000000       0.38461538 1.0 
     -0.00000000      -0.00000000       0.39743590 1.0 
     -0.00000000      -0.00000000       0.41025641 1.0 
     -0.00000000      -0.00000000       0.42307692 1.0 
     -0.00000000      -0.00000000       0.43589744 1.0 
     -0.00000000      -0.00000000       0.44871795 1.0 
     -0.00000000      -0.00000000       0.46153846 1.0 
     -0.00000000      -0.00000000       0.47435897 1.0 
     -0.00000000      -0.00000000       0.48717949 1.0 
      0.00000000      -0.00000000       0.50000000 1.0 
      0.00000000      -0.00000000       0.50000000 1.0 
     -0.01282743       0.01282743       0.50000000 1.0 
     -0.02565486       0.02565486       0.50000000 1.0 
     -0.03848229       0.03848229       0.50000000 1.0 
     -0.05130971       0.05130971       0.50000000 1.0 
     -0.06413714       0.06413714       0.50000000 1.0 
     -0.07696457       0.07696457       0.50000000 1.0 
     -0.08979200       0.08979200       0.50000000 1.0 
     -0.10261943       0.10261943       0.50000000 1.0 
     -0.11544686       0.11544686       0.50000000 1.0 
     -0.12827429       0.12827429       0.50000000 1.0 
     -0.14110171       0.14110171       0.50000000 1.0 
     -0.14110171       0.14110171       0.50000000 1.0 
     -0.15007417       0.15007417       0.49102754 1.0 
     -0.15904663       0.15904663       0.48205509 1.0 
     -0.16801909       0.16801909       0.47308263 1.0 
     -0.17699154       0.17699154       0.46411017 1.0 
     -0.18596400       0.18596400       0.45513771 1.0 
     -0.19493646       0.19493646       0.44616526 1.0 
     -0.20390891       0.20390891       0.43719280 1.0 
     -0.21288137       0.21288137       0.42822034 1.0 
     -0.22185383       0.22185383       0.41924789 1.0 
     -0.23082629       0.23082629       0.41027543 1.0 
     -0.23979874       0.23979874       0.40130297 1.0 
     -0.24877120       0.24877120       0.39233051 1.0 
     -0.25774366       0.25774366       0.38335806 1.0 
     -0.26671611       0.26671611       0.37438560 1.0 
     -0.27568857       0.27568857       0.36541314 1.0 
     -0.28466103       0.28466103       0.35644069 1.0 
     -0.29363349       0.29363349       0.34746823 1.0 
     -0.30260594       0.30260594       0.33849577 1.0 
     -0.31157840       0.31157840       0.32952331 1.0 
     -0.32055086       0.32055086       0.32055086 1.0 
     -0.32055086       0.32055086       0.32055086 1.0 
     -0.31164667       0.31164667       0.31164667 1.0 
     -0.30274248       0.30274248       0.30274248 1.0 
     -0.29383829       0.29383829       0.29383829 1.0 
     -0.28493410       0.28493410       0.28493410 1.0 
     -0.27602990       0.27602990       0.27602990 1.0 
     -0.26712571       0.26712571       0.26712571 1.0 
     -0.25822152       0.25822152       0.25822152 1.0 
     -0.24931733       0.24931733       0.24931733 1.0 
     -0.24041314       0.24041314       0.24041314 1.0 
     -0.23150895       0.23150895       0.23150895 1.0 
     -0.22260476       0.22260476       0.22260476 1.0 
     -0.21370057       0.21370057       0.21370057 1.0 
     -0.20479638       0.20479638       0.20479638 1.0 
     -0.19589219       0.19589219       0.19589219 1.0 
     -0.18698800       0.18698800       0.18698800 1.0 
     -0.17808381       0.17808381       0.17808381 1.0 
     -0.16917962       0.16917962       0.16917962 1.0 
     -0.16027543       0.16027543       0.16027543 1.0 
     -0.15137124       0.15137124       0.15137124 1.0 
     -0.14246705       0.14246705       0.14246705 1.0 
     -0.13356286       0.13356286       0.13356286 1.0 
     -0.12465867       0.12465867       0.12465867 1.0 
     -0.11575448       0.11575448       0.11575448 1.0 
     -0.10685029       0.10685029       0.10685029 1.0 
     -0.09794610       0.09794610       0.09794610 1.0 
     -0.08904190       0.08904190       0.08904190 1.0 
     -0.08013771       0.08013771       0.08013771 1.0 
     -0.07123352       0.07123352       0.07123352 1.0 
     -0.06232933       0.06232933       0.06232933 1.0 
     -0.05342514       0.05342514       0.05342514 1.0 
     -0.04452095       0.04452095       0.04452095 1.0 
     -0.03561676       0.03561676       0.03561676 1.0 
     -0.02671257       0.02671257       0.02671257 1.0 
     -0.01780838       0.01780838       0.01780838 1.0 
     -0.00890419       0.00890419       0.00890419 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.01666667       0.01666667      -0.01666667 1.0 
      0.03333333       0.03333333      -0.03333333 1.0 
      0.05000000       0.05000000      -0.05000000 1.0 
      0.06666667       0.06666667      -0.06666667 1.0 
      0.08333333       0.08333333      -0.08333333 1.0 
      0.10000000       0.10000000      -0.10000000 1.0 
      0.11666667       0.11666667      -0.11666667 1.0 
      0.13333333       0.13333333      -0.13333333 1.0 
      0.15000000       0.15000000      -0.15000000 1.0 
      0.16666667       0.16666667      -0.16666667 1.0 
      0.18333333       0.18333333      -0.18333333 1.0 
      0.20000000       0.20000000      -0.20000000 1.0 
      0.21666667       0.21666667      -0.21666667 1.0 
      0.23333333       0.23333333      -0.23333333 1.0 
      0.25000000       0.25000000      -0.25000000 1.0 
      0.26666667       0.26666667      -0.26666667 1.0 
      0.28333333       0.28333333      -0.28333333 1.0 
      0.30000000       0.30000000      -0.30000000 1.0 
      0.31666667       0.31666667      -0.31666667 1.0 
      0.33333333       0.33333333      -0.33333333 1.0 
      0.35000000       0.35000000      -0.35000000 1.0 
      0.36666667       0.36666667      -0.36666667 1.0 
      0.38333333       0.38333333      -0.38333333 1.0 
      0.40000000       0.40000000      -0.40000000 1.0 
      0.41666667       0.41666667      -0.41666667 1.0 
      0.43333333       0.43333333      -0.43333333 1.0 
      0.45000000       0.45000000      -0.45000000 1.0 
      0.46666667       0.46666667      -0.46666667 1.0 
      0.48333333       0.48333333      -0.48333333 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 
      0.49102754       0.50897246      -0.49102754 1.0 
      0.48205509       0.51794491      -0.48205509 1.0 
      0.47308263       0.52691737      -0.47308263 1.0 
      0.46411017       0.53588983      -0.46411017 1.0 
      0.45513771       0.54486229      -0.45513771 1.0 
      0.44616526       0.55383474      -0.44616526 1.0 
      0.43719280       0.56280720      -0.43719280 1.0 
      0.42822034       0.57177966      -0.42822034 1.0 
      0.41924789       0.58075211      -0.41924789 1.0 
      0.41027543       0.58972457      -0.41027543 1.0 
      0.40130297       0.59869703      -0.40130297 1.0 
      0.39233051       0.60766949      -0.39233051 1.0 
      0.38335806       0.61664194      -0.38335806 1.0 
      0.37438560       0.62561440      -0.37438560 1.0 
      0.36541314       0.63458686      -0.36541314 1.0 
      0.35644069       0.64355931      -0.35644069 1.0 
      0.34746823       0.65253177      -0.34746823 1.0 
      0.33849577       0.66150423      -0.33849577 1.0 
      0.32952331       0.67047669      -0.32952331 1.0 
      0.32055086       0.67944914      -0.32055086 1.0 
      0.32055086       0.67944914      -0.32055086 1.0 
      0.30169492       0.66889331      -0.30169492 1.0 
      0.28283899       0.65833748      -0.28283899 1.0 
      0.26398306       0.64778165      -0.26398306 1.0 
      0.24512713       0.63722582      -0.24512713 1.0 
      0.22627119       0.62666998      -0.22627119 1.0 
      0.20741526       0.61611415      -0.20741526 1.0 
      0.18855933       0.60555832      -0.18855933 1.0 
      0.16970339       0.59500249      -0.16970339 1.0 
      0.15084746       0.58444666      -0.15084746 1.0 
      0.13199153       0.57389082      -0.13199153 1.0 
      0.11313560       0.56333499      -0.11313560 1.0 
      0.09427966       0.55277916      -0.09427966 1.0 
      0.07542373       0.54222333      -0.07542373 1.0 
      0.05656780       0.53166750      -0.05656780 1.0 
      0.03771187       0.52111166      -0.03771187 1.0 
      0.01885593       0.51055583      -0.01885593 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.00892857       0.49107143       0.00892857 1.0 
      0.01785714       0.48214286       0.01785714 1.0 
      0.02678571       0.47321429       0.02678571 1.0 
      0.03571429       0.46428571       0.03571429 1.0 
      0.04464286       0.45535714       0.04464286 1.0 
      0.05357143       0.44642857       0.05357143 1.0 
      0.06250000       0.43750000       0.06250000 1.0 
      0.07142857       0.42857143       0.07142857 1.0 
      0.08035714       0.41964286       0.08035714 1.0 
      0.08928571       0.41071429       0.08928571 1.0 
      0.09821429       0.40178571       0.09821429 1.0 
      0.10714286       0.39285714       0.10714286 1.0 
      0.11607143       0.38392857       0.11607143 1.0 
      0.12500000       0.37500000       0.12500000 1.0 
      0.13392857       0.36607143       0.13392857 1.0 
      0.14285714       0.35714286       0.14285714 1.0 
      0.15178571       0.34821429       0.15178571 1.0 
      0.16071429       0.33928571       0.16071429 1.0 
      0.16964286       0.33035714       0.16964286 1.0 
      0.17857143       0.32142857       0.17857143 1.0 
      0.18750000       0.31250000       0.18750000 1.0 
      0.19642857       0.30357143       0.19642857 1.0 
      0.20535714       0.29464286       0.20535714 1.0 
      0.21428571       0.28571429       0.21428571 1.0 
      0.22321429       0.27678571       0.22321429 1.0 
      0.23214286       0.26785714       0.23214286 1.0 
      0.24107143       0.25892857       0.24107143 1.0 
      0.25000000       0.25000000       0.25000000 1.0 
      0.25000000       0.25000000       0.25000000 1.0 
      0.26315789       0.26315789       0.22941570 1.0 
      0.27631579       0.27631579       0.20883140 1.0 
      0.28947368       0.28947368       0.18824710 1.0 
      0.30263158       0.30263158       0.16766280 1.0 
      0.31578947       0.31578947       0.14707850 1.0 
      0.32894737       0.32894737       0.12649420 1.0 
      0.34210526       0.34210526       0.10590989 1.0 
      0.35526316       0.35526316       0.08532559 1.0 
      0.36842105       0.36842105       0.06474129 1.0 
      0.38157895       0.38157895       0.04415699 1.0 
      0.39473684       0.39473684       0.02357269 1.0 
      0.40789474       0.40789474       0.00298839 1.0 
      0.42105263       0.42105263      -0.01759591 1.0 
      0.43421053       0.43421053      -0.03818021 1.0 
      0.44736842       0.44736842      -0.05876451 1.0 
      0.46052632       0.46052632      -0.07934881 1.0 
      0.47368421       0.47368421      -0.09993311 1.0 
      0.48684211       0.48684211      -0.12051741 1.0 
      0.50000000       0.50000000      -0.14110171 1.0 
      0.50000000       0.50000000      -0.14110171 1.0 
      0.50000000       0.50000000      -0.15391951 1.0 
      0.50000000       0.50000000      -0.16673731 1.0 
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      0.50000000       0.50000000      -0.19237290 1.0 
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      0.50000000       0.50000000      -0.24364408 1.0 
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      0.50000000       0.50000000      -0.30773306 1.0 
      0.50000000       0.50000000      -0.32055086 1.0 
      0.50000000       0.50000000      -0.33336865 1.0 
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      0.50000000       0.50000000      -0.35900424 1.0 
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      0.50000000       0.50000000      -0.42309322 1.0 
      0.50000000       0.50000000      -0.43591102 1.0 
      0.50000000       0.50000000      -0.44872882 1.0 
      0.50000000       0.50000000      -0.46154661 1.0 
      0.50000000       0.50000000      -0.47436441 1.0 
      0.50000000       0.50000000      -0.48718220 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 

