! Pwscf input file created with ciftopw.py ! Compound: PbBrF &control calculation = 'bands' prefix = 'PbBrF' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.8990546340199996 celldm(2) = 1.0000000000000000 celldm(3) = 1.8157894736842106 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 ntyp = 3 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 332 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01315789 0.00000000 1.0 0.00000000 0.02631579 0.00000000 1.0 0.00000000 0.03947368 0.00000000 1.0 0.00000000 0.05263158 0.00000000 1.0 0.00000000 0.06578947 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