! Pwscf input file created with ciftopw.py ! Compound: Cr5S8 &control calculation = 'bands' prefix = 'Cr5S8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2628425922190658 celldm(2) = 1.0000000000000000 celldm(3) = 1.2364159350177670 celldm(4) = 0.5787164836089058 celldm(5) = 0.5787164836089058 celldm(6) = 0.4532194223852070 nat = 13 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 263 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.01282051 0.00000000 1.0 0.02564103 0.02564103 0.00000000 1.0 0.03846154 0.03846154 0.00000000 1.0 0.05128205 0.05128205 0.00000000 1.0 0.06410256 0.06410256 0.00000000 1.0 0.07692308 0.07692308 0.00000000 1.0 0.08974359 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