! Pwscf input file created with pymatgen.py ! Compound: PtF4 &control calculation = 'bands' prefix = 'PtF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6117357827753267 celldm(2) = 0.8362658466878926 celldm(3) = 0.8166538607768925 celldm(4) = 0.2681525743178983 celldm(5) = 0.5924070211733972 celldm(6) = 0.6172780115939185 nat = 10 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 433.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 373 0.00000000 0.00000000 0.00000000 1.0 0.01470588 0.00000000 0.01470588 1.0 0.02941176 0.00000000 0.02941176 1.0 0.04411765 0.00000000 0.04411765 1.0 0.05882353 0.00000000 0.05882353 1.0 0.07352941 0.00000000 0.07352941 1.0 0.08823529 0.00000000 0.08823529 1.0 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