! Pwscf input file created with ciftopw.py ! Compound: SnS &control calculation = 'bands' prefix = 'SnS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5366432871312590 celldm(2) = 1.0000000000000000 celldm(3) = 0.6833822135163239 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7705068075908451 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-05 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 404 0.00000000 0.00000000 0.00000000 1.0 0.00656756 0.00656756 0.00000000 1.0 0.01313512 0.01313512 0.00000000 1.0 0.01970268 0.01970268 0.00000000 1.0 0.02627023 0.02627023 0.00000000 1.0 0.03283779 0.03283779 0.00000000 1.0 0.03940535 0.03940535 0.00000000 1.0 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