! Pwscf input file created with pymatgen.py ! Compound: Bi2Pd5 &control calculation = 'bands' prefix = 'Bi2Pd5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.4786420403691469 celldm(2) = 1.0000000000000000 celldm(3) = 0.8812587425086092 celldm(4) = 0.4241441376800730 celldm(5) = 0.4241441376800730 celldm(6) = 0.7154440370503168 nat = 14 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 257 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.02000000 0.00000000 1.0 0.04000000 0.04000000 0.00000000 1.0 0.06000000 0.06000000 0.00000000 1.0 0.08000000 0.08000000 0.00000000 1.0 0.10000000 0.10000000 0.00000000 1.0 0.12000000 0.12000000 0.00000000 1.0 0.14000000 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