! Pwscf input file created with ciftopw.py ! Compound: Li2RuO3 &control calculation = 'bands' prefix = 'Li2RuO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5065395506357930 celldm(2) = 1.0000000000000000 celldm(3) = 1.9634860118683279 celldm(4) = 0.0855801228027278 celldm(5) = 0.0855801228027278 celldm(6) = -0.5211688130127419 nat = 24 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 322 0.00000000 0.00000000 0.00000000 1.0 0.00764406 0.00764406 0.00128447 1.0 0.01528812 0.01528812 0.00256895 1.0 0.02293218 0.02293218 0.00385342 1.0 0.03057624 0.03057624 0.00513789 1.0 0.03822030 0.03822030 0.00642236 1.0 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