! Pwscf input file created with ciftopw.py ! Compound: Pd &control calculation = 'bands' prefix = 'Pd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.2823494924485326 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.5000000000000001 nat = 1 ntyp = 1 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 Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 526 0.00000000 0.00000000 0.00000000 1.0 0.00625000 -0.00000000 0.00625000 1.0 0.01250000 -0.00000000 0.01250000 1.0 0.01875000 -0.00000000 0.01875000 1.0 0.02500000 -0.00000000 0.02500000 1.0 0.03125000 -0.00000000 0.03125000 1.0 0.03750000 -0.00000000 0.03750000 1.0 0.04375000 -0.00000000 0.04375000 1.0 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