! Pwscf input file created with pymatgen.py ! Compound: SnS &control calculation = 'bands' prefix = 'SnS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5333796440819913 celldm(2) = 1.0000000000000002 celldm(3) = 0.6843948347874991 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7690425394713148 nat = 4 ntyp = 2 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 402 0.00000000 0.00000000 0.00000000 1.0 0.00657299 0.00657299 0.00000000 1.0 0.01314599 0.01314599 0.00000000 1.0 0.01971898 0.01971898 0.00000000 1.0 0.02629198 0.02629198 0.00000000 1.0 0.03286497 0.03286497 0.00000000 1.0 0.03943797 0.03943797 0.00000000 1.0 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