! Pwscf input file created with ciftopw.py ! Compound: PdSeO3 &control calculation = 'bands' prefix = 'PdSeO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.2334844821007831 celldm(2) = 1.0000000000000000 celldm(3) = 1.4342580806394485 celldm(4) = 0.3270656421072209 celldm(5) = 0.3270656421072209 celldm(6) = -0.0350160365924074 nat = 10 ntyp = 3 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 Se 78.9600 Se.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 314 0.00000000 0.00000000 0.00000000 1.0 0.00988502 0.00988502 0.00222150 1.0 0.01977004 0.01977004 0.00444300 1.0 0.02965505 0.02965505 0.00666450 1.0 0.03954007 0.03954007 0.00888599 1.0 0.04942509 0.04942509 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