! Pwscf input file created with ciftopw.py 
! Compound: CaHBr
&control
         calculation     = 'bands'
         prefix          = 'CaHBr'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =            7.2905628655620003
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            2.0505443234836700
         celldm(4)       =            0.0000000000000001
         celldm(5)       =            0.0000000000000001
         celldm(6)       =            0.0000000000000001
         nat             =        6
         ntyp            =        3
         ecutwfc         =       50.00000000
         ecutrho         =      274.00000000
         occupations     =  'smearing'  
         smearing        =  'f-d' 
         degauss         =        1.00000000e-03  
         noncolin        =  .true. 
         lspinorb        =  .true. 
/
&electrons
         conv_thr        =        1.00000000e-05 
         mixing_beta     =        3.00000000e-01    
   /
ATOMIC_SPECIES
 H   1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF 
Br  79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Ca  40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
349
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.01219512       0.00000000 1.0 
      0.00000000       0.02439024       0.00000000 1.0 
      0.00000000       0.03658537       0.00000000 1.0 
      0.00000000       0.04878049       0.00000000 1.0 
      0.00000000       0.06097561       0.00000000 1.0 
      0.00000000       0.07317073       0.00000000 1.0 
      0.00000000       0.08536585       0.00000000 1.0 
      0.00000000       0.09756098       0.00000000 1.0 
      0.00000000       0.10975610       0.00000000 1.0 
      0.00000000       0.12195122       0.00000000 1.0 
      0.00000000       0.13414634       0.00000000 1.0 
      0.00000000       0.14634146       0.00000000 1.0 
      0.00000000       0.15853659       0.00000000 1.0 
      0.00000000       0.17073171       0.00000000 1.0 
      0.00000000       0.18292683       0.00000000 1.0 
      0.00000000       0.19512195       0.00000000 1.0 
      0.00000000       0.20731707       0.00000000 1.0 
      0.00000000       0.21951220       0.00000000 1.0 
      0.00000000       0.23170732       0.00000000 1.0 
      0.00000000       0.24390244       0.00000000 1.0 
      0.00000000       0.25609756       0.00000000 1.0 
      0.00000000       0.26829268       0.00000000 1.0 
      0.00000000       0.28048780       0.00000000 1.0 
      0.00000000       0.29268293       0.00000000 1.0 
      0.00000000       0.30487805       0.00000000 1.0 
      0.00000000       0.31707317       0.00000000 1.0 
      0.00000000       0.32926829       0.00000000 1.0 
      0.00000000       0.34146341       0.00000000 1.0 
      0.00000000       0.35365854       0.00000000 1.0 
      0.00000000       0.36585366       0.00000000 1.0 
      0.00000000       0.37804878       0.00000000 1.0 
      0.00000000       0.39024390       0.00000000 1.0 
      0.00000000       0.40243902       0.00000000 1.0 
      0.00000000       0.41463415       0.00000000 1.0 
      0.00000000       0.42682927       0.00000000 1.0 
      0.00000000       0.43902439       0.00000000 1.0 
      0.00000000       0.45121951       0.00000000 1.0 
      0.00000000       0.46341463       0.00000000 1.0 
      0.00000000       0.47560976       0.00000000 1.0 
      0.00000000       0.48780488       0.00000000 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.01219512       0.50000000       0.00000000 1.0 
      0.02439024       0.50000000       0.00000000 1.0 
      0.03658537       0.50000000       0.00000000 1.0 
      0.04878049       0.50000000       0.00000000 1.0 
      0.06097561       0.50000000       0.00000000 1.0 
      0.07317073       0.50000000       0.00000000 1.0 
      0.08536585       0.50000000       0.00000000 1.0 
      0.09756098       0.50000000       0.00000000 1.0 
      0.10975610       0.50000000       0.00000000 1.0 
      0.12195122       0.50000000       0.00000000 1.0 
      0.13414634       0.50000000       0.00000000 1.0 
      0.14634146       0.50000000       0.00000000 1.0 
      0.15853659       0.50000000       0.00000000 1.0 
      0.17073171       0.50000000       0.00000000 1.0 
      0.18292683       0.50000000       0.00000000 1.0 
      0.19512195       0.50000000       0.00000000 1.0 
      0.20731707       0.50000000       0.00000000 1.0 
      0.21951220       0.50000000       0.00000000 1.0 
      0.23170732       0.50000000       0.00000000 1.0 
      0.24390244       0.50000000       0.00000000 1.0 
      0.25609756       0.50000000       0.00000000 1.0 
      0.26829268       0.50000000       0.00000000 1.0 
      0.28048780       0.50000000       0.00000000 1.0 
      0.29268293       0.50000000       0.00000000 1.0 
      0.30487805       0.50000000       0.00000000 1.0 
      0.31707317       0.50000000       0.00000000 1.0 
      0.32926829       0.50000000       0.00000000 1.0 
      0.34146341       0.50000000       0.00000000 1.0 
      0.35365854       0.50000000       0.00000000 1.0 
      0.36585366       0.50000000       0.00000000 1.0 
      0.37804878       0.50000000       0.00000000 1.0 
      0.39024390       0.50000000       0.00000000 1.0 
      0.40243902       0.50000000       0.00000000 1.0 
      0.41463415       0.50000000       0.00000000 1.0 
      0.42682927       0.50000000       0.00000000 1.0 
      0.43902439       0.50000000       0.00000000 1.0 
      0.45121951       0.50000000       0.00000000 1.0 
      0.46341463       0.50000000       0.00000000 1.0 
      0.47560976       0.50000000       0.00000000 1.0 
      0.48780488       0.50000000       0.00000000 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
      0.49137931       0.49137931       0.00000000 1.0 
      0.48275862       0.48275862       0.00000000 1.0 
      0.47413793       0.47413793       0.00000000 1.0 
      0.46551724       0.46551724       0.00000000 1.0 
      0.45689655       0.45689655       0.00000000 1.0 
      0.44827586       0.44827586       0.00000000 1.0 
      0.43965517       0.43965517       0.00000000 1.0 
      0.43103448       0.43103448       0.00000000 1.0 
      0.42241379       0.42241379       0.00000000 1.0 
      0.41379310       0.41379310       0.00000000 1.0 
      0.40517241       0.40517241       0.00000000 1.0 
      0.39655172       0.39655172       0.00000000 1.0 
      0.38793103       0.38793103       0.00000000 1.0 
      0.37931034       0.37931034       0.00000000 1.0 
      0.37068966       0.37068966       0.00000000 1.0 
      0.36206897       0.36206897       0.00000000 1.0 
      0.35344828       0.35344828       0.00000000 1.0 
      0.34482759       0.34482759       0.00000000 1.0 
      0.33620690       0.33620690       0.00000000 1.0 
      0.32758621       0.32758621       0.00000000 1.0 
      0.31896552       0.31896552       0.00000000 1.0 
      0.31034483       0.31034483       0.00000000 1.0 
      0.30172414       0.30172414       0.00000000 1.0 
      0.29310345       0.29310345       0.00000000 1.0 
      0.28448276       0.28448276       0.00000000 1.0 
      0.27586207       0.27586207       0.00000000 1.0 
      0.26724138       0.26724138       0.00000000 1.0 
      0.25862069       0.25862069       0.00000000 1.0 
      0.25000000       0.25000000       0.00000000 1.0 
      0.24137931       0.24137931       0.00000000 1.0 
      0.23275862       0.23275862       0.00000000 1.0 
      0.22413793       0.22413793       0.00000000 1.0 
      0.21551724       0.21551724       0.00000000 1.0 
      0.20689655       0.20689655       0.00000000 1.0 
      0.19827586       0.19827586       0.00000000 1.0 
      0.18965517       0.18965517       0.00000000 1.0 
      0.18103448       0.18103448       0.00000000 1.0 
      0.17241379       0.17241379       0.00000000 1.0 
      0.16379310       0.16379310       0.00000000 1.0 
      0.15517241       0.15517241       0.00000000 1.0 
      0.14655172       0.14655172       0.00000000 1.0 
      0.13793103       0.13793103       0.00000000 1.0 
      0.12931034       0.12931034       0.00000000 1.0 
      0.12068966       0.12068966       0.00000000 1.0 
      0.11206897       0.11206897       0.00000000 1.0 
      0.10344828       0.10344828       0.00000000 1.0 
      0.09482759       0.09482759       0.00000000 1.0 
      0.08620690       0.08620690       0.00000000 1.0 
      0.07758621       0.07758621       0.00000000 1.0 
      0.06896552       0.06896552       0.00000000 1.0 
      0.06034483       0.06034483       0.00000000 1.0 
      0.05172414       0.05172414       0.00000000 1.0 
      0.04310345       0.04310345       0.00000000 1.0 
      0.03448276       0.03448276       0.00000000 1.0 
      0.02586207       0.02586207       0.00000000 1.0 
      0.01724138       0.01724138       0.00000000 1.0 
      0.00862069       0.00862069       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.02500000 1.0 
      0.00000000       0.00000000       0.05000000 1.0 
      0.00000000       0.00000000       0.07500000 1.0 
      0.00000000       0.00000000       0.10000000 1.0 
      0.00000000      -0.00000000       0.12500000 1.0 
      0.00000000       0.00000000       0.15000000 1.0 
      0.00000000       0.00000000       0.17500000 1.0 
      0.00000000       0.00000000       0.20000000 1.0 
      0.00000000       0.00000000       0.22500000 1.0 
      0.00000000      -0.00000000       0.25000000 1.0 
      0.00000000       0.00000000       0.27500000 1.0 
      0.00000000       0.00000000       0.30000000 1.0 
      0.00000000       0.00000000       0.32500000 1.0 
      0.00000000       0.00000000       0.35000000 1.0 
      0.00000000      -0.00000000       0.37500000 1.0 
      0.00000000       0.00000000       0.40000000 1.0 
      0.00000000       0.00000000       0.42500000 1.0 
      0.00000000       0.00000000       0.45000000 1.0 
      0.00000000       0.00000000       0.47500000 1.0 
      0.00000000      -0.00000000       0.50000000 1.0 
      0.00000000      -0.00000000       0.50000000 1.0 
      0.00000000       0.01219512       0.50000000 1.0 
      0.00000000       0.02439024       0.50000000 1.0 
      0.00000000       0.03658537       0.50000000 1.0 
      0.00000000       0.04878049       0.50000000 1.0 
      0.00000000       0.06097561       0.50000000 1.0 
      0.00000000       0.07317073       0.50000000 1.0 
      0.00000000       0.08536585       0.50000000 1.0 
      0.00000000       0.09756098       0.50000000 1.0 
      0.00000000       0.10975610       0.50000000 1.0 
      0.00000000       0.12195122       0.50000000 1.0 
      0.00000000       0.13414634       0.50000000 1.0 
      0.00000000       0.14634146       0.50000000 1.0 
      0.00000000       0.15853659       0.50000000 1.0 
      0.00000000       0.17073171       0.50000000 1.0 
      0.00000000       0.18292683       0.50000000 1.0 
      0.00000000       0.19512195       0.50000000 1.0 
      0.00000000       0.20731707       0.50000000 1.0 
      0.00000000       0.21951220       0.50000000 1.0 
      0.00000000       0.23170732       0.50000000 1.0 
      0.00000000       0.24390244       0.50000000 1.0 
      0.00000000       0.25609756       0.50000000 1.0 
      0.00000000       0.26829268       0.50000000 1.0 
      0.00000000       0.28048780       0.50000000 1.0 
      0.00000000       0.29268293       0.50000000 1.0 
      0.00000000       0.30487805       0.50000000 1.0 
      0.00000000       0.31707317       0.50000000 1.0 
      0.00000000       0.32926829       0.50000000 1.0 
      0.00000000       0.34146341       0.50000000 1.0 
      0.00000000       0.35365854       0.50000000 1.0 
      0.00000000       0.36585366       0.50000000 1.0 
      0.00000000       0.37804878       0.50000000 1.0 
      0.00000000       0.39024390       0.50000000 1.0 
      0.00000000       0.40243902       0.50000000 1.0 
      0.00000000       0.41463415       0.50000000 1.0 
      0.00000000       0.42682927       0.50000000 1.0 
      0.00000000       0.43902439       0.50000000 1.0 
      0.00000000       0.45121951       0.50000000 1.0 
      0.00000000       0.46341463       0.50000000 1.0 
      0.00000000       0.47560976       0.50000000 1.0 
      0.00000000       0.48780488       0.50000000 1.0 
      0.00000000       0.50000000       0.50000000 1.0 
      0.00000000       0.50000000       0.50000000 1.0 
      0.01219512       0.50000000       0.50000000 1.0 
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      0.03658537       0.50000000       0.50000000 1.0 
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      0.06097561       0.50000000       0.50000000 1.0 
      0.07317073       0.50000000       0.50000000 1.0 
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      0.10975610       0.50000000       0.50000000 1.0 
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      0.13414634       0.50000000       0.50000000 1.0 
      0.14634146       0.50000000       0.50000000 1.0 
      0.15853659       0.50000000       0.50000000 1.0 
      0.17073171       0.50000000       0.50000000 1.0 
      0.18292683       0.50000000       0.50000000 1.0 
      0.19512195       0.50000000       0.50000000 1.0 
      0.20731707       0.50000000       0.50000000 1.0 
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      0.23170732       0.50000000       0.50000000 1.0 
      0.24390244       0.50000000       0.50000000 1.0 
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      0.26829268       0.50000000       0.50000000 1.0 
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      0.29268293       0.50000000       0.50000000 1.0 
      0.30487805       0.50000000       0.50000000 1.0 
      0.31707317       0.50000000       0.50000000 1.0 
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      0.41463415       0.50000000       0.50000000 1.0 
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      0.45121951       0.50000000       0.50000000 1.0 
      0.46341463       0.50000000       0.50000000 1.0 
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      0.45689655       0.45689655       0.50000000 1.0 
      0.44827586       0.44827586       0.50000000 1.0 
      0.43965517       0.43965517       0.50000000 1.0 
      0.43103448       0.43103448       0.50000000 1.0 
      0.42241379       0.42241379       0.50000000 1.0 
      0.41379310       0.41379310       0.50000000 1.0 
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      0.36206897       0.36206897       0.50000000 1.0 
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      0.15517241       0.15517241       0.50000000 1.0 
      0.14655172       0.14655172       0.50000000 1.0 
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      0.12068966       0.12068966       0.50000000 1.0 
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      0.08620690       0.08620690       0.50000000 1.0 
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      0.50000000       0.50000000       0.42500000 1.0 
      0.50000000       0.50000000       0.45000000 1.0 
      0.50000000       0.50000000       0.47500000 1.0 
      0.50000000       0.50000000       0.50000000 1.0 

