! Pwscf input file created with ciftopw.py ! Compound: Cs2Hg3S4 &control calculation = 'bands' prefix = 'Cs2Hg3S4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.4731646233401889 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7937946036148706 celldm(5) = -0.2958325780199408 celldm(6) = 0.0896271816348116 nat = 18 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 416.00000000 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 Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 227 0.00000000 0.00000000 0.00000000 1.0 -0.00991037 0.00991037 0.00991037 1.0 -0.01982073 0.01982073 0.01982073 1.0 -0.02973110 0.02973110 0.02973110 1.0 -0.03964147 0.03964147 0.03964147 1.0 -0.04955183 0.04955183 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