! Pwscf input file created with ciftopw.py ! Compound: BaPdS2 &control calculation = 'bands' prefix = 'BaPdS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9176796545850863 celldm(2) = 1.0000000000000002 celldm(3) = 0.8922448369395447 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4216005181184145 nat = 8 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 314 0.00000000 0.00000000 0.00000000 1.0 0.01065807 0.01065807 0.00000000 1.0 0.02131614 0.02131614 0.00000000 1.0 0.03197420 0.03197420 0.00000000 1.0 0.04263227 0.04263227 0.00000000 1.0 0.05329034 0.05329034 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