! Pwscf input file created with ciftopw.py ! Compound: BaFe2S3 &control calculation = 'bands' prefix = 'BaFe2S3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.4627504358781867 celldm(2) = 1.0000000000000002 celldm(3) = 0.7419800007012759 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2399620166078842 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 238.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 298 0.00000000 0.00000000 0.00000000 1.0 0.01390476 0.01390476 0.00000000 1.0 0.02780953 0.02780953 0.00000000 1.0 0.04171429 0.04171429 0.00000000 1.0 0.05561906 0.05561906 0.00000000 1.0 0.06952382 0.06952382 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