! Pwscf input file created with ciftopw.py ! Compound: TiGa2 &control calculation = 'bands' prefix = 'TiGa2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 23.6172466533030594 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9505833611203153 celldm(5) = -0.9505833611203153 celldm(6) = 0.9011667222406304 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 Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 320 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00877193 1.0 0.00000000 0.00000000 0.01754386 1.0 0.00000000 0.00000000 0.02631579 1.0 0.00000000 0.00000000 0.03508772 1.0 0.00000000 0.00000000 0.04385965 1.0 0.00000000 0.00000000 0.05263158 1.0 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