! Pwscf input file created with pymatgen.py ! Compound: IrBr3 &control calculation = 'bands' prefix = 'IrBr3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9610250884322777 celldm(2) = 1.0000000000000000 celldm(3) = 1.0016585268972393 celldm(4) = 0.1595592930505719 celldm(5) = 0.1595592930505719 celldm(6) = -0.5046502224019409 nat = 8 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 306.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ir 192.2170 Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 285 0.00000000 0.00000000 0.00000000 1.0 0.00949438 0.00949438 0.00151743 1.0 0.01898875 0.01898875 0.00303486 1.0 0.02848313 0.02848313 0.00455229 1.0 0.03797750 0.03797750 0.00606971 1.0 0.04747188 0.04747188 0.00758714 1.0 0.05696625 0.05696625 0.00910457 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