! Pwscf input file created with ciftopw.py ! Compound: CoMoO4 &control calculation = 'bands' prefix = 'CoMoO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3854518344230584 celldm(2) = 1.0000000000000000 celldm(3) = 1.1832289399377940 celldm(4) = 0.2978102360038628 celldm(5) = 0.2978102360038628 celldm(6) = 0.0875207403035345 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 Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 277 0.00000000 0.00000000 0.00000000 1.0 0.01480967 0.01480967 0.00521860 1.0 0.02961933 0.02961933 0.01043719 1.0 0.04442900 0.04442900 0.01565579 1.0 0.05923867 0.05923867 0.02087438 1.0 0.07404833 0.07404833 0.02609298 1.0 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