! Pwscf input file created with pymatgen.py ! Compound: OsCl4 &control calculation = 'bands' prefix = 'OsCl4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8635134129517912 celldm(2) = 1.0000000000000002 celldm(3) = 0.6192678432024921 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0488173894205167 nat = 5 ntyp = 2 ecutwfc = 55.00000000 ecutrho = 270.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES 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 402 0.00000000 0.00000000 0.00000000 1.0 0.01254546 0.01254546 0.00000000 1.0 0.02509092 0.02509092 0.00000000 1.0 0.03763637 0.03763637 0.00000000 1.0 0.05018183 0.05018183 0.00000000 1.0 0.06272729 0.06272729 0.00000000 1.0 0.07527275 0.07527275 0.00000000 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