! Pwscf input file created with ciftopw.py ! Compound: BPd2 &control calculation = 'bands' prefix = 'BPd2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.8762919353943994 celldm(2) = 1.5088114226910216 celldm(3) = 1.6487972729611529 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 ntyp = 2 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 B 10.8110 B.rel-pbe-n-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 476 0.00000000 0.00000000 0.00000000 1.0 0.00980392 0.00000000 0.00000000 1.0 0.01960784 0.00000000 0.00000000 1.0 0.02941176 0.00000000 0.00000000 1.0 0.03921569 0.00000000 0.00000000 1.0 0.04901961 0.00000000 0.00000000 1.0 0.05882353 0.00000000 0.00000000 1.0 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