! Pwscf input file created with ciftopw.py ! Compound: S &control calculation = 'bands' prefix = 'S' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.3129533626399201 celldm(2) = 1.0000000000000000 celldm(3) = 1.0167297858609139 celldm(4) = 0.2311523650411718 celldm(5) = 0.2311523650411718 celldm(6) = 0.1960789184113225 nat = 20 ntyp = 1 ecutwfc = 40.00000000 ecutrho = 182.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 192 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.01851852 0.00000000 1.0 0.03703704 0.03703704 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 0.07407407 0.07407407 0.00000000 1.0 0.09259259 0.09259259 0.00000000 1.0 0.11111111 0.11111111 0.00000000 1.0 0.12962963 0.12962963 0.00000000 1.0 0.14814815 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