! Pwscf input file created with pymatgen.py ! Compound: PbS &control calculation = 'bands' prefix = 'PbS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.7735961891056080 celldm(2) = 1.0000000000000002 celldm(3) = 2.8933222377307151 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0056724941187881 nat = 4 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 212.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 362 0.00000000 0.00000000 0.00000000 1.0 0.00920703 0.00920703 0.00000000 1.0 0.01841406 0.01841406 0.00000000 1.0 0.02762110 0.02762110 0.00000000 1.0 0.03682813 0.03682813 0.00000000 1.0 0.04603516 0.04603516 0.00000000 1.0 0.05524219 0.05524219 0.00000000 1.0 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