! Pwscf input file created with pymatgen.py ! Compound: Bi2Pd &control calculation = 'bands' prefix = 'Bi2Pd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0638842301739260 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8817452898141164 celldm(5) = -0.8817452898141164 celldm(6) = 0.7634905796282326 nat = 3 ntyp = 2 ecutwfc = 37.00000000 ecutrho = 448.00000000 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 Bi 208.9804 Bi_MT_PBE.UPF Pd 106.4200 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 394 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00746269 1.0 0.00000000 0.00000000 0.01492537 1.0 0.00000000 0.00000000 0.02238806 1.0 0.00000000 0.00000000 0.02985075 1.0 0.00000000 0.00000000 0.03731343 1.0 0.00000000 0.00000000 0.04477612 1.0 0.00000000 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