! Pwscf input file created with ciftopw.py ! Compound: SnPbS2 &control calculation = 'bands' prefix = 'SnPbS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 3.7788850602033000 celldm(2) = 2.1064659698954844 celldm(3) = 5.5841376206430970 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 250.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 540 0.00000000 0.00000000 0.00000000 1.0 0.00632911 -0.00000000 0.00000000 1.0 0.01265823 -0.00000000 0.00000000 1.0 0.01898734 0.00000000 0.00000000 1.0 0.02531646 -0.00000000 0.00000000 1.0 0.03164557 0.00000000 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