! Pwscf input file created with pymatgen.py ! Compound: IrC2 &control calculation = 'bands' prefix = 'IrC2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5284491538185350 celldm(2) = 1.0000000000000000 celldm(3) = 1.0982183381137895 celldm(4) = 0.8424301584981315 celldm(5) = 0.8424301584981315 celldm(6) = 0.8870926199733677 nat = 6 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 327.00000000 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 Ir 192.2170 Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 480 0.00000000 0.00000000 0.00000000 1.0 0.00925926 0.00925926 0.00000000 1.0 0.01851852 0.01851852 0.00000000 1.0 0.02777778 0.02777778 0.00000000 1.0 0.03703704 0.03703704 0.00000000 1.0 0.04629630 0.04629630 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 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