! 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) = 11.3153803587144210 celldm(2) = 1.0000000000000000 celldm(3) = 1.0003604222983489 celldm(4) = 0.1661404250811394 celldm(5) = 0.1661404250811394 celldm(6) = -0.4996395127495346 nat = 8 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 301 0.00000000 0.00000000 0.00000000 1.0 0.00901117 0.00901117 0.00149766 1.0 0.01802235 0.01802235 0.00299532 1.0 0.02703352 0.02703352 0.00449298 1.0 0.03604470 0.03604470 0.00599064 1.0 0.04505587 0.04505587 0.00748830 1.0 0.05406705 0.05406705 0.00898596 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