! Pwscf input file created with ciftopw.py ! Compound: YCo &control calculation = 'bands' prefix = 'YCo' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5278006933316988 celldm(2) = 1.0000000000000002 celldm(3) = 0.7011217183954946 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7283996926234462 nat = 4 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 428 0.00000000 0.00000000 0.00000000 1.0 0.00642855 0.00642855 0.00000000 1.0 0.01285711 0.01285711 0.00000000 1.0 0.01928566 0.01928566 0.00000000 1.0 0.02571422 0.02571422 0.00000000 1.0 0.03214277 0.03214277 0.00000000 1.0 0.03857133 0.03857133 0.00000000 1.0 0.04499988 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