! Pwscf input file created with ciftopw.py ! Compound: Na3Cd2IrO6 &control calculation = 'bands' prefix = 'Na3Cd2IrO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6805742294404915 celldm(2) = 1.0000000000000000 celldm(3) = 1.0065611567763224 celldm(4) = 0.1709345259798780 celldm(5) = 0.1709345259798780 celldm(6) = -0.4980371297549508 nat = 12 ntyp = 4 ecutwfc = 67.00000000 ecutrho = 639.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-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 320 0.00000000 0.00000000 0.00000000 1.0 0.00855821 0.00855821 0.00147249 1.0 0.01711642 0.01711642 0.00294498 1.0 0.02567462 0.02567462 0.00441747 1.0 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