! Pwscf input file created with ciftopw.py ! Compound: Ba4Hf3S10 &control calculation = 'bands' prefix = 'Ba4Hf3S10' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 34.1227755182605392 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9623703944172020 celldm(5) = -0.9623703944172020 celldm(6) = 0.9247407888344037 nat = 17 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 266.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-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 254 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01111111 1.0 0.00000000 0.00000000 0.02222222 1.0 0.00000000 0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.04444444 1.0 -0.00000000 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