! 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) = 12.0242488120609003 celldm(2) = 1.0000000000000002 celldm(3) = 0.6335888789170637 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8064270314465659 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 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 408 0.00000000 0.00000000 0.00000000 1.0 0.00629067 0.00629067 0.00000000 1.0 0.01258134 0.01258134 0.00000000 1.0 0.01887201 0.01887201 0.00000000 1.0 0.02516268 0.02516268 0.00000000 1.0 0.03145335 0.03145335 0.00000000 1.0 0.03774402 0.03774402 0.00000000 1.0 0.04403469 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