! Pwscf input file created with ciftopw.py ! Compound: Ba3InS4Cl &control calculation = 'bands' prefix = 'Ba3InS4Cl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.5913173275070704 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5966160982464440 celldm(5) = -0.5966160982464440 celldm(6) = 0.1932321964928888 nat = 18 ntyp = 4 ecutwfc = 46.00000000 ecutrho = 224.00000000 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.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 197 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01851852 1.0 -0.00000000 0.00000000 0.03703704 1.0 0.00000000 0.00000000 0.05555556 1.0 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