! Pwscf input file created with ciftopw.py ! Compound: Pd(SCl3)2 &control calculation = 'bands' prefix = 'PdxSCl3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.2524333939630008 celldm(2) = 1.5740783146324706 celldm(3) = 1.8843599725211813 celldm(4) = -0.2453073858788026 celldm(5) = -0.1409012319375825 celldm(6) = -0.0784590957278449 nat = 9 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 Cl 35.4530 Cl.rel-pbe-n-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 241 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47916667 -0.00000000 1.0 0.00000000 -0.45833333 0.00000000 1.0 0.00000000 -0.43750000 0.00000000 1.0 0.00000000 -0.41666667 -0.00000000 1.0 0.00000000 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