! Pwscf input file created with ciftopw.py ! Compound: PdO &control calculation = 'bands' prefix = 'PdO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.5497450469459082 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.5000000000000001 celldm(5) = 0.4999999999999999 celldm(6) = 0.4999999999999999 nat = 2 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 O 15.9994 O.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 372 0.00000000 0.00000000 0.00000000 1.0 0.00892857 0.00000000 0.00892857 1.0 0.01785714 0.00000000 0.01785714 1.0 0.02678571 0.00000000 0.02678571 1.0 0.03571429 0.00000000 0.03571429 1.0 0.04464286 0.00000000 0.04464286 1.0 0.05357143 0.00000000 0.05357143 1.0 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