! Pwscf input file created with ciftopw.py ! Compound: Os(SCl6)2 &control calculation = 'bands' prefix = 'OsxSCl6x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.6416295231170324 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.2540563922008244 celldm(5) = 0.2540563922008244 celldm(6) = 0.2540563922008244 nat = 15 ntyp = 3 ecutwfc = 55.00000000 ecutrho = 270.00000000 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 Os 190.2300 Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 164 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.00000000 -0.00000000 1.0 0.04761905 0.00000000 -0.00000000 1.0 0.07142857 0.00000000 -0.00000000 1.0 0.09523810 0.00000000 -0.00000000 1.0 0.11904762 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