! Pwscf input file created with ciftopw.py ! Compound: BW &control calculation = 'bands' prefix = 'BW' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.5291986556959891 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9365867255103115 celldm(5) = -0.9365867255103115 celldm(6) = 0.8731734510206227 nat = 8 ntyp = 2 ecutwfc = 56.00000000 ecutrho = 374.00000000 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 W 183.8400 W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 406 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00694444 1.0 0.00000000 0.00000000 0.01388889 1.0 0.00000000 0.00000000 0.02083333 1.0 0.00000000 0.00000000 0.02777778 1.0 0.00000000 0.00000000 0.03472222 1.0 0.00000000 0.00000000 0.04166667 1.0 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