! Pwscf input file created with pymatgen.py ! Compound: YCoC2 &control calculation = 'bands' prefix = 'YCoC2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.1170889199401364 celldm(2) = 1.0000000000000002 celldm(3) = 0.9391425199657644 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2817328542863737 nat = 4 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 327.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Co 58.9332 Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 506 0.00000000 0.00000000 0.00000000 1.0 0.00709267 0.00709267 0.00000000 1.0 0.01418534 0.01418534 0.00000000 1.0 0.02127801 0.02127801 0.00000000 1.0 0.02837068 0.02837068 0.00000000 1.0 0.03546335 0.03546335 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