! Pwscf input file created with ciftopw.py ! Compound: BaS2 &control calculation = 'bands' prefix = 'BaS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8906348301133775 celldm(2) = 1.0000000000000000 celldm(3) = 1.7243359343122671 celldm(4) = 0.4236076744651119 celldm(5) = 0.4236076744651119 celldm(6) = 0.5874869468152858 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-05 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 315 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.01282051 0.00000000 1.0 0.02564103 0.02564103 0.00000000 1.0 0.03846154 0.03846154 0.00000000 1.0 0.05128205 0.05128205 0.00000000 1.0 0.06410256 0.06410256 0.00000000 1.0 0.07692308 0.07692308 0.00000000 1.0 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