! Pwscf input file created with ciftopw.py ! Compound: TiCo2Si &control calculation = 'bands' prefix = 'TiCo2Si' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.6459541873671641 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000003 celldm(5) = 0.5000000000000003 celldm(6) = 0.5000000000000003 nat = 4 ntyp = 3 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 Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 367 0.00000000 0.00000000 0.00000000 1.0 0.00909091 0.00000000 0.00909091 1.0 0.01818182 0.00000000 0.01818182 1.0 0.02727273 0.00000000 0.02727273 1.0 0.03636364 0.00000000 0.03636364 1.0 0.04545455 0.00000000 0.04545455 1.0 0.05454545 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