! Pwscf input file created with ciftopw.py ! Compound: Na2Pd(SeO4)2 &control calculation = 'bands' prefix = 'Na2PdxSeO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3256087831160990 celldm(2) = 1.2154450951387061 celldm(3) = 1.4491073780623720 celldm(4) = -0.2774152643393938 celldm(5) = 0.0675973756970347 celldm(6) = -0.3283061846489816 nat = 13 ntyp = 4 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-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 256 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.48275862 0.00000000 1.0 0.00000000 -0.46551724 -0.00000000 1.0 0.00000000 -0.44827586 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