! Pwscf input file created with ciftopw.py ! Compound: BePd3 &control calculation = 'bands' prefix = 'BePd3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4322069869682714 celldm(2) = 1.0000000000000000 celldm(3) = 1.5160350677757135 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8370066840998907 nat = 8 ntyp = 2 ecutwfc = 81.00000000 ecutrho = 871.00000000 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 Be 9.0122 Be.rel-pbe-s-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 422 0.00000000 0.00000000 0.00000000 1.0 0.00446200 0.00446200 0.00000000 1.0 0.00892400 0.00892400 0.00000000 1.0 0.01338600 0.01338600 0.00000000 1.0 0.01784799 0.01784799 0.00000000 1.0 0.02230999 0.02230999 0.00000000 1.0 0.02677199 0.02677199 0.00000000 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