! Pwscf input file created with ciftopw.py ! Compound: Cs2Co3S4 &control calculation = 'bands' prefix = 'Cs2Co3S4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.5379510477693827 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8138328319954019 celldm(5) = -0.2769998985819390 celldm(6) = 0.0908327305773408 nat = 18 ntyp = 3 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 245 0.00000000 0.00000000 0.00000000 1.0 -0.00886868 0.00886868 0.00886868 1.0 -0.01773735 0.01773735 0.01773735 1.0 -0.02660603 0.02660603 0.02660603 1.0 -0.03547470 0.03547470 0.03547470 1.0 -0.04434338 0.04434338 0.04434338 1.0 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