! 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) = 7.6468956985032115 celldm(2) = 1.0000000000000002 celldm(3) = 5.8291440587135250 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0120919635092386 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 340 0.00000000 0.00000000 0.00000000 1.0 0.00898230 0.00898230 0.00000000 1.0 0.01796459 0.01796459 0.00000000 1.0 0.02694689 0.02694689 0.00000000 1.0 0.03592918 0.03592918 0.00000000 1.0 0.04491148 0.04491148 0.00000000 1.0 0.05389377 0.05389377 0.00000000 1.0 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