! Pwscf input file created with ciftopw.py ! Compound: PtPbF6 &control calculation = 'bands' prefix = 'PtPbF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.0490079228108691 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1366850139627787 celldm(5) = -0.1366850139627787 celldm(6) = -0.1366850139627787 nat = 8 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 433.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-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 344 0.00000000 0.00000000 0.00000000 1.0 0.00829954 -0.01056838 0.00829954 1.0 0.01659908 -0.02113677 0.01659908 1.0 0.02489862 -0.03170515 0.02489862 1.0 0.03319816 -0.04227354 0.03319816 1.0 0.04149770 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