! Pwscf input file created with pymatgen.py ! Compound: SBr &control calculation = 'bands' prefix = 'SBr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.1053038026757527 celldm(2) = 1.0000000000000000 celldm(3) = 3.1451509051634008 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2523125935517195 nat = 8 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 336 0.00000000 0.00000000 0.00000000 1.0 0.00831794 0.00831794 0.00000000 1.0 0.01663589 0.01663589 0.00000000 1.0 0.02495383 0.02495383 0.00000000 1.0 0.03327178 0.03327178 0.00000000 1.0 0.04158972 0.04158972 0.00000000 1.0 0.04990767 0.04990767 0.00000000 1.0 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