! Pwscf input file created with ciftopw.py ! Compound: TiAu &control calculation = 'bands' prefix = 'TiAu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.5368971477700004 celldm(2) = 1.5699658703071668 celldm(3) = 1.6552901023890780 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 4 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 424.00000000 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 Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 500 0.00000000 0.00000000 0.00000000 1.0 0.00925926 0.00000000 0.00000000 1.0 0.01851852 0.00000000 0.00000000 1.0 0.02777778 0.00000000 0.00000000 1.0 0.03703704 0.00000000 0.00000000 1.0 0.04629630 0.00000000 0.00000000 1.0 0.05555556 0.00000000 0.00000000 1.0 0.06481481 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