! Pwscf input file created with pymatgen.py ! Compound: Cr2S3 &control calculation = 'bands' prefix = 'Cr2S3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3527499693103557 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5875469951459265 celldm(5) = 0.5875469951459265 celldm(6) = 0.5875469951459265 nat = 10 ntyp = 2 ecutwfc = 49.00000000 ecutrho = 457.00000000 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 Cr 51.9961 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 235 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.04687500 0.00000000 -0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07812500 0.00000000 -0.00000000 1.0 0.09375000 0.00000000 -0.00000000 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