! 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) = 7.6944996924802469 celldm(2) = 1.0000000000000000 celldm(3) = 5.8285841037287520 celldm(4) = 0.0594195667634118 celldm(5) = 0.0594195667634118 celldm(6) = -0.0105411042912102 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 327 0.00000000 0.00000000 0.00000000 1.0 0.00899608 0.00899608 0.00311563 1.0 0.01799216 0.01799216 0.00623126 1.0 0.02698824 0.02698824 0.00934689 1.0 0.03598432 0.03598432 0.01246252 1.0 0.04498040 0.04498040 0.01557815 1.0 0.05397648 0.05397648 0.01869378 1.0 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