! Pwscf input file created with ciftopw.py ! Compound: CaIrO3 &control calculation = 'bands' prefix = 'CaIrO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7973742364385217 celldm(2) = 1.0000000000000002 celldm(3) = 1.4078200531600711 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8170144859408437 nat = 10 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-08 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 402 0.00000000 0.00000000 0.00000000 1.0 0.00491387 0.00491387 0.00000000 1.0 0.00982774 0.00982774 0.00000000 1.0 0.01474161 0.01474161 0.00000000 1.0 0.01965548 0.01965548 0.00000000 1.0 0.02456935 0.02456935 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