! Pwscf input file created with ciftopw.py ! Compound: TiAu2 &control calculation = 'bands' prefix = 'TiAu2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.2513290685845586 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7561304260123353 celldm(5) = -0.7561304260123353 celldm(6) = 0.5122608520246702 nat = 3 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 418 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00769231 1.0 0.00000000 0.00000000 0.01538462 1.0 0.00000000 0.00000000 0.02307692 1.0 0.00000000 0.00000000 0.03076923 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.04615385 1.0 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