! 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) = 7.6320970761814575 celldm(2) = 1.0000000000000002 celldm(3) = 2.9118048956681837 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0134809597159674 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 368 0.00000000 0.00000000 0.00000000 1.0 0.00896999 0.00896999 0.00000000 1.0 0.01793997 0.01793997 0.00000000 1.0 0.02690996 0.02690996 0.00000000 1.0 0.03587994 0.03587994 0.00000000 1.0 0.04484993 0.04484993 0.00000000 1.0 0.05381991 0.05381991 0.00000000 1.0 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