! Pwscf input file created with ciftopw.py ! Compound: Ti2Cd &control calculation = 'bands' prefix = 'Ti2Cd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2453767951272052 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9164611881614868 celldm(5) = -0.9164611881614868 celldm(6) = 0.8329223763229733 nat = 3 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 448 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00641026 1.0 0.00000000 0.00000000 0.01282051 1.0 0.00000000 0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.02564103 1.0 0.00000000 0.00000000 0.03205128 1.0 0.00000000 0.00000000 0.03846154 1.0 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