! Pwscf input file created with ciftopw.py ! Compound: ZrBr &control calculation = 'bands' prefix = 'ZrBr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.0905136834906735 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.9330468602244093 celldm(5) = 0.9330468602244093 celldm(6) = 0.9330468602244094 nat = 4 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 244.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 330 0.00000000 0.00000000 0.00000000 1.0 0.00943396 0.00000000 0.00000000 1.0 0.01886792 0.00000000 0.00000000 1.0 0.02830189 0.00000000 0.00000000 1.0 0.03773585 0.00000000 0.00000000 1.0 0.04716981 0.00000000 0.00000000 1.0 0.05660377 0.00000000 0.00000000 1.0 0.06603774 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