! Pwscf input file created with ciftopw.py ! Compound: YCo3 &control calculation = 'bands' prefix = 'YCo3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.3164729204176311 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.8309860540371038 celldm(5) = 0.8309860540371038 celldm(6) = 0.8309860540371035 nat = 12 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Co 58.9332 Co.rel-pbe-oncvpsp.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 249 0.00000000 0.00000000 0.00000000 1.0 0.01351351 -0.00000000 -0.00000000 1.0 0.02702703 -0.00000000 -0.00000000 1.0 0.04054054 0.00000000 0.00000000 1.0 0.05405405 -0.00000000 -0.00000000 1.0 0.06756757 -0.00000000 -0.00000000 1.0 0.08108108 0.00000000 0.00000000 1.0 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