! Pwscf input file created with ciftopw.py ! Compound: TiGeIr &control calculation = 'bands' prefix = 'TiGeIr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2114737917082827 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6159462037125439 celldm(5) = -0.5344099556751420 celldm(6) = 0.1503561593876866 nat = 18 ntyp = 3 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ir 192.2170 Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 267 0.00000000 0.00000000 0.00000000 1.0 -0.01042075 0.01042075 0.01042075 1.0 -0.02084151 0.02084151 0.02084151 1.0 -0.03126226 0.03126226 0.03126226 1.0 -0.04168301 0.04168301 0.04168301 1.0 -0.05210377 0.05210377 0.05210377 1.0 -0.06252452 0.06252452 0.06252452 1.0 -0.07294527 0.07294527 0.07294527 1.0 -0.08336603 0.08336603 0.08336603 1.0 -0.09378678 0.09378678 0.09378678 1.0 -0.10420753 0.10420753 0.10420753 1.0 -0.11462829 0.11462829 0.11462829 1.0 -0.12504904 0.12504904 0.12504904 1.0 -0.13546979 0.13546979 0.13546979 1.0 -0.14589055 0.14589055 0.14589055 1.0 -0.15631130 0.15631130 0.15631130 1.0 -0.16673205 0.16673205 0.16673205 1.0 -0.17715281 0.17715281 0.17715281 1.0 -0.18757356 0.18757356 0.18757356 1.0 -0.19799431 0.19799431 0.19799431 1.0 -0.20841507 0.20841507 0.20841507 1.0 -0.21883582 0.21883582 0.21883582 1.0 -0.22925657 0.22925657 0.22925657 1.0 -0.23967733 0.23967733 0.23967733 1.0 -0.25009808 0.25009808 0.25009808 1.0 -0.26051883 0.26051883 0.26051883 1.0 -0.27093959 0.27093959 0.27093959 1.0 -0.28136034 0.28136034 0.28136034 1.0 -0.29178109 0.29178109 0.29178109 1.0 -0.30220185 0.30220185 0.30220185 1.0 -0.31262260 0.31262260 0.31262260 1.0 -0.32304335 0.32304335 0.32304335 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