! Pwscf input file created with ciftopw.py ! Compound: IrCl3 &control calculation = 'bands' prefix = 'IrCl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 21.7463969481652803 celldm(2) = 0.9536820620597521 celldm(3) = 0.5223642551428261 celldm(4) = 0.1830440440812143 celldm(5) = 0.3477984337356980 celldm(6) = 0.8580663963149382 nat = 16 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ir 192.2170 Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 286 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.00000000 0.01515152 1.0 0.03030303 0.00000000 0.03030303 1.0 0.04545455 0.00000000 0.04545455 1.0 0.06060606 0.00000000 0.06060606 1.0 0.07575758 0.00000000 0.07575758 1.0 0.09090909 0.00000000 0.09090909 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