! 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) = 8.4899029075916275 celldm(2) = 1.0000000000000000 celldm(3) = 0.6833362936391610 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7479169788979156 nat = 4 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 325.00000000 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-oncvpsp.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 538 0.00000000 0.00000000 0.00000000 1.0 0.00501850 0.00501850 0.00000000 1.0 0.01003701 0.01003701 0.00000000 1.0 0.01505551 0.01505551 0.00000000 1.0 0.02007402 0.02007402 0.00000000 1.0 0.02509252 0.02509252 0.00000000 1.0 0.03011103 0.03011103 0.00000000 1.0 0.03512953 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