! Pwscf input file created with ciftopw.py 
! Compound: BaH4(BrO)2
&control
         calculation     = 'bands'
         prefix          = 'BaH4xBrOx2'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           11.9715321916761379
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.3220074844621148
         celldm(4)       =            0.3295342453405643
         celldm(5)       =            0.3295342453405643
         celldm(6)       =            0.3550444308117235
         nat             =       18
         ntyp            =        4
         ecutwfc         =       50.00000000
         ecutrho         =      324.00000000
         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
 O  15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
 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 
Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
240
      0.00000000       0.00000000       0.00000000 1.0 
      0.01515152       0.01515152       0.00000000 1.0 
      0.03030303       0.03030303       0.00000000 1.0 
      0.04545455       0.04545455       0.00000000 1.0 
      0.06060606       0.06060606       0.00000000 1.0 
      0.07575758       0.07575758       0.00000000 1.0 
      0.09090909       0.09090909       0.00000000 1.0 
      0.10606061       0.10606061       0.00000000 1.0 
      0.12121212       0.12121212       0.00000000 1.0 
      0.13636364       0.13636364       0.00000000 1.0 
      0.15151515       0.15151515       0.00000000 1.0 
      0.16666667       0.16666667       0.00000000 1.0 
      0.18181818       0.18181818       0.00000000 1.0 
      0.19696970       0.19696970       0.00000000 1.0 
      0.21212121       0.21212121       0.00000000 1.0 
      0.22727273       0.22727273       0.00000000 1.0 
      0.24242424       0.24242424       0.00000000 1.0 
      0.25757576       0.25757576      -0.00000000 1.0 
      0.27272727       0.27272727       0.00000000 1.0 
      0.28787879       0.28787879       0.00000000 1.0 
      0.30303030       0.30303030       0.00000000 1.0 
      0.31818182       0.31818182       0.00000000 1.0 
      0.33333333       0.33333333       0.00000000 1.0 
      0.34848485       0.34848485       0.00000000 1.0 
      0.36363636       0.36363636       0.00000000 1.0 
      0.37878788       0.37878788       0.00000000 1.0 
      0.39393939       0.39393939       0.00000000 1.0 
      0.40909091       0.40909091       0.00000000 1.0 
      0.42424242       0.42424242       0.00000000 1.0 
      0.43939394       0.43939394       0.00000000 1.0 
      0.45454545       0.45454545       0.00000000 1.0 
      0.46969697       0.46969697       0.00000000 1.0 
      0.48484848       0.48484848       0.00000000 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
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      0.50662339       0.50662339       0.02657134 1.0 
      0.51324677       0.51324677       0.05314268 1.0 
      0.51987016       0.51987016       0.07971402 1.0 
      0.52649355       0.52649355       0.10628537 1.0 
      0.53311693       0.53311693       0.13285671 1.0 
      0.53974032       0.53974032       0.15942805 1.0 
      0.54636371       0.54636371       0.18599939 1.0 
      0.55298709       0.55298709       0.21257073 1.0 
      0.55298709       0.55298709       0.21257073 1.0 
      0.54920230       0.54920230       0.23310139 1.0 
      0.54541751       0.54541751       0.25363206 1.0 
      0.54163272       0.54163272       0.27416272 1.0 
      0.53784792       0.53784792       0.29469338 1.0 
      0.53406313       0.53406313       0.31522404 1.0 
      0.53027834       0.53027834       0.33575470 1.0 
      0.52649355       0.52649355       0.35628537 1.0 
      0.52270875       0.52270875       0.37681603 1.0 
      0.51892396       0.51892396       0.39734669 1.0 
      0.51513917       0.51513917       0.41787735 1.0 
      0.51135438       0.51135438       0.43840801 1.0 
      0.50756958       0.50756958       0.45893868 1.0 
      0.50378479       0.50378479       0.47946934 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.51118379       0.48881621       0.50000000 1.0 
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      0.53355138       0.46644862       0.50000000 1.0 
      0.54473517       0.45526483       0.50000000 1.0 
      0.55591896       0.44408104       0.50000000 1.0 
      0.56710275       0.43289725       0.50000000 1.0 
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      0.58947034       0.41052966       0.50000000 1.0 
      0.60065413       0.39934587       0.50000000 1.0 
      0.61183792       0.38816208       0.50000000 1.0 
      0.62302171       0.37697829       0.50000000 1.0 
      0.63420551       0.36579449       0.50000000 1.0 
      0.64538930       0.35461070       0.50000000 1.0 
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      0.66775688       0.33224312       0.50000000 1.0 
      0.67894067       0.32105933       0.50000000 1.0 
      0.32105933      -0.32105933       0.50000000 1.0 
      0.30998832      -0.30998832       0.50000000 1.0 
      0.29891730      -0.29891730       0.50000000 1.0 
      0.28784629      -0.28784629       0.50000000 1.0 
      0.27677528      -0.27677528       0.50000000 1.0 
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      0.21034921      -0.21034921       0.50000000 1.0 
      0.19927820      -0.19927820       0.50000000 1.0 
      0.18820719      -0.18820719       0.50000000 1.0 
      0.17713618      -0.17713618       0.50000000 1.0 
      0.16606517      -0.16606517       0.50000000 1.0 
      0.15499416      -0.15499416       0.50000000 1.0 
      0.14392315      -0.14392315       0.50000000 1.0 
      0.13285214      -0.13285214       0.50000000 1.0 
      0.12178112      -0.12178112       0.50000000 1.0 
      0.11071011      -0.11071011       0.50000000 1.0 
      0.09963910      -0.09963910       0.50000000 1.0 
      0.08856809      -0.08856809       0.50000000 1.0 
      0.07749708      -0.07749708       0.50000000 1.0 
      0.06642607      -0.06642607       0.50000000 1.0 
      0.05535506      -0.05535506       0.50000000 1.0 
      0.04428405      -0.04428405       0.50000000 1.0 
      0.03321303      -0.03321303       0.50000000 1.0 
      0.02214202      -0.02214202       0.50000000 1.0 
      0.01107101      -0.01107101       0.50000000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.01655603       0.01655603       0.51064553 1.0 
      0.03311207       0.03311207       0.52129106 1.0 
      0.04966810       0.04966810       0.53193659 1.0 
      0.06622413       0.06622413       0.54258211 1.0 
      0.08278017       0.08278017       0.55322764 1.0 
      0.09933620       0.09933620       0.56387317 1.0 
      0.11589223       0.11589223       0.57451870 1.0 
      0.13244827       0.13244827       0.58516423 1.0 
      0.14900430       0.14900430       0.59580976 1.0 
      0.16556034       0.16556034       0.60645528 1.0 
      0.18211637       0.18211637       0.61710081 1.0 
      0.19867240       0.19867240       0.62774634 1.0 
      0.21522844       0.21522844       0.63839187 1.0 
      0.23178447       0.23178447       0.64903740 1.0 
      0.24834050       0.24834050       0.65968293 1.0 
      0.26489654       0.26489654       0.67032846 1.0 
      0.28145257       0.28145257       0.68097398 1.0 
      0.29800860       0.29800860       0.69161951 1.0 
      0.31456464       0.31456464       0.70226504 1.0 
      0.33112067       0.33112067       0.71291057 1.0 
      0.34767670       0.34767670       0.72355610 1.0 
      0.36423274       0.36423274       0.73420163 1.0 
      0.38078877       0.38078877       0.74484715 1.0 
      0.39734480       0.39734480       0.75549268 1.0 
      0.41390084       0.41390084       0.76613821 1.0 
      0.43045687       0.43045687       0.77678374 1.0 
      0.44701291       0.44701291       0.78742927 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
      0.51082962       0.48917038       0.00000000 1.0 
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      0.54331849       0.45668151       0.00000000 1.0 
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      0.59746660       0.40253340       0.00000000 1.0 
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      0.00000000       0.00000000       0.00000000 1.0 

