! Pwscf input file created with pymatgen.py ! Compound: BaS2 &control calculation = 'bands' prefix = 'BaS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.6246562203479726 celldm(2) = 1.0000000000000000 celldm(3) = 1.1337499588648341 celldm(4) = 0.8322581101410125 celldm(5) = 0.8322581101410125 celldm(6) = 0.8359523088882506 nat = 6 ntyp = 2 ecutwfc = 40.00000000 ecutrho = 193.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 323 0.00000000 0.00000000 0.00000000 1.0 0.01219512 0.01219512 0.00000000 1.0 0.02439024 0.02439024 0.00000000 1.0 0.03658537 0.03658537 0.00000000 1.0 0.04878049 0.04878049 0.00000000 1.0 0.06097561 0.06097561 0.00000000 1.0 0.07317073 0.07317073 0.00000000 1.0 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