! Pwscf input file created with ciftopw.py ! Compound: PbF4 &control calculation = 'bands' prefix = 'PbF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4748097502921222 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6412505850782952 celldm(5) = -0.6412505850782952 celldm(6) = 0.2825011701565906 nat = 5 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 364 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00943396 1.0 0.00000000 0.00000000 0.01886792 1.0 0.00000000 0.00000000 0.02830189 1.0 0.00000000 0.00000000 0.03773585 1.0 0.00000000 0.00000000 0.04716981 1.0 0.00000000 0.00000000 0.05660377 1.0 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