! Pwscf input file created with ciftopw.py ! Compound: TiAl2 &control calculation = 'bands' prefix = 'TiAl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 23.5773071996343937 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9493500470933841 celldm(5) = -0.9493500470933841 celldm(6) = 0.8987000941867680 nat = 12 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 317 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00892857 1.0 0.00000000 0.00000000 0.01785714 1.0 -0.00000000 0.00000000 0.02678571 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.04464286 1.0 -0.00000000 0.00000000 0.05357143 1.0 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