! Pwscf input file created with ciftopw.py ! Compound: Ca4IrO6 &control calculation = 'bands' prefix = 'Ca4IrO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3202420108007420 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0180643742309419 celldm(5) = -0.0180643742309419 celldm(6) = -0.0180643742309419 nat = 22 ntyp = 3 ecutwfc = 57.00000000 ecutrho = 324.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-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 268 0.00000000 0.00000000 0.00000000 1.0 0.01169353 -0.01211600 0.01169353 1.0 0.02338705 -0.02423200 0.02338705 1.0 0.03508058 -0.03634799 0.03508058 1.0 0.04677410 -0.04846399 0.04677410 1.0 0.05846763 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