! Pwscf input file created with ciftopw.py ! Compound: Ru(CO)4 &control calculation = 'bands' prefix = 'RuxCOx4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.8866176792046971 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7685288627335880 celldm(5) = -0.6473741143377387 celldm(6) = 0.4159029770713267 nat = 18 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 327.00000000 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 Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 272 0.00000000 0.00000000 0.00000000 1.0 -0.00908968 0.00908968 0.00908968 1.0 -0.01817937 0.01817937 0.01817937 1.0 -0.02726905 0.02726905 0.02726905 1.0 -0.03635873 0.03635873 0.03635873 1.0 -0.04544842 0.04544842 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