! Pwscf input file created with ciftopw.py ! Compound: TiCu2 &control calculation = 'bands' prefix = 'TiCu2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.6433534119889366 celldm(2) = 1.0000000000000002 celldm(3) = 0.9576144162217434 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5181678039220373 nat = 6 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 424 0.00000000 0.00000000 0.00000000 1.0 0.00700733 0.00700733 0.00000000 1.0 0.01401465 0.01401465 0.00000000 1.0 0.02102198 0.02102198 0.00000000 1.0 0.02802931 0.02802931 0.00000000 1.0 0.03503663 0.03503663 0.00000000 1.0 0.04204396 0.04204396 0.00000000 1.0 0.04905129 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