! Pwscf input file created with ciftopw.py ! Compound: Ca2RuO4 &control calculation = 'bands' prefix = 'Ca2RuO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6446595164752171 celldm(2) = 1.0000000000000002 celldm(3) = 0.7751148877657253 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6978002556059375 nat = 14 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 338 0.00000000 0.00000000 0.00000000 1.0 0.00818052 0.00818052 0.00000000 1.0 0.01636104 0.01636104 0.00000000 1.0 0.02454156 0.02454156 0.00000000 1.0 0.03272208 0.03272208 0.00000000 1.0 0.04090260 0.04090260 0.00000000 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