! Pwscf input file created with ciftopw.py ! Compound: PbS &control calculation = 'bands' prefix = 'PbS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8421445895266029 celldm(2) = 1.0000000000000002 celldm(3) = 0.6504045187430723 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7960742705570292 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-05 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 380 0.00000000 0.00000000 0.00000000 1.0 0.00678988 0.00678988 0.00000000 1.0 0.01357975 0.01357975 0.00000000 1.0 0.02036963 0.02036963 0.00000000 1.0 0.02715950 0.02715950 0.00000000 1.0 0.03394938 0.03394938 0.00000000 1.0 0.04073926 0.04073926 0.00000000 1.0 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