! Pwscf input file created with ciftopw.py ! Compound: ScCo &control calculation = 'bands' prefix = 'ScCo' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.9431882354049996 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 2 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 402.00000000 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 Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 385 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01000000 0.00000000 1.0 0.00000000 0.02000000 0.00000000 1.0 0.00000000 0.03000000 0.00000000 1.0 0.00000000 0.04000000 0.00000000 1.0 0.00000000 0.05000000 0.00000000 1.0 0.00000000 0.06000000 0.00000000 1.0 0.00000000 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