! Pwscf input file created with ciftopw.py ! Compound: Na2RuO3 &control calculation = 'bands' prefix = 'Na2RuO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2220052078259371 celldm(2) = 1.0000000000000000 celldm(3) = 2.0054711462655304 celldm(4) = 0.0837691176716604 celldm(5) = 0.0837691176716604 celldm(6) = -0.4991034661556830 nat = 24 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 295 0.00000000 0.00000000 0.00000000 1.0 0.00833832 0.00833832 0.00140081 1.0 0.01667663 0.01667663 0.00280162 1.0 0.02501495 0.02501495 0.00420243 1.0 0.03335327 0.03335327 0.00560323 1.0 0.04169159 0.04169159 0.00700404 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