! Pwscf input file created with ciftopw.py ! Compound: Br &control calculation = 'bands' prefix = 'Br' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.7408768408821267 celldm(2) = 1.0000000000000000 celldm(3) = 1.9529310166886800 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5823755969109792 nat = 4 ntyp = 1 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 356 0.00000000 0.00000000 0.00000000 1.0 0.00672299 0.00672299 0.00000000 1.0 0.01344598 0.01344598 0.00000000 1.0 0.02016897 0.02016897 0.00000000 1.0 0.02689197 0.02689197 0.00000000 1.0 0.03361496 0.03361496 0.00000000 1.0 0.04033795 0.04033795 0.00000000 1.0 0.04706094 0.04706094 0.00000000 1.0 0.05378393 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