! Pwscf input file created with ciftopw.py ! Compound: Fe3S4 &control calculation = 'bands' prefix = 'Fe3S4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 22.1268363131823556 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9553249426619446 celldm(5) = 0.9553249426619446 celldm(6) = 0.9553249426619446 nat = 7 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 238.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 324 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 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