! Pwscf input file created with ciftopw.py ! Compound: BiPd2Pb &control calculation = 'bands' prefix = 'BiPd2Pb' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6360508162503766 celldm(2) = 1.0000000000000000 celldm(3) = 0.9905201254377871 celldm(4) = 0.1996041293822403 celldm(5) = 0.1996041293822403 celldm(6) = -0.1883546332093713 nat = 8 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 301 0.00000000 0.00000000 0.00000000 1.0 0.01107236 0.01107236 0.00218914 1.0 0.02214473 0.02214473 0.00437828 1.0 0.03321709 0.03321709 0.00656741 1.0 0.04428945 0.04428945 0.00875655 1.0 0.05536182 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