! Pwscf input file created with ciftopw.py ! Compound: Ga9Ir2 &control calculation = 'bands' prefix = 'Ga9Ir2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2208579708629994 celldm(2) = 0.9910313901345292 celldm(3) = 1.3689500541209214 celldm(4) = 0.1204833691942554 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 22 ntyp = 2 ecutwfc = 57.00000000 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 Ir 192.2170 Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 208 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02777778 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.13888889 1.0 0.00000000 0.00000000 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