! Pwscf input file created with ciftopw.py ! Compound: AsPd5 &control calculation = 'bands' prefix = 'AsPd5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.9817923325633835 celldm(2) = 1.0000000000000000 celldm(3) = 1.7727899503516644 celldm(4) = 0.0907399436385607 celldm(5) = 0.0907399436385607 celldm(6) = -0.3255965047721502 nat = 12 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 As 74.9216 As.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 320 0.00000000 0.00000000 0.00000000 1.0 0.00857247 0.00857247 0.00137899 1.0 0.01714494 0.01714494 0.00275798 1.0 0.02571741 0.02571741 0.00413698 1.0 0.03428988 0.03428988 0.00551597 1.0 0.04286235 0.04286235 0.00689496 1.0 0.05143482 0.05143482 0.00827395 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