! Pwscf input file created with pymatgen.py ! Compound: IrN2 &control calculation = 'bands' prefix = 'IrN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.1049057866845997 celldm(2) = 1.4899681646553640 celldm(3) = 1.7828163174650180 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 321.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 540 0.00000000 0.00000000 0.00000000 1.0 0.00847458 0.00000000 0.00000000 1.0 0.01694915 0.00000000 0.00000000 1.0 0.02542373 0.00000000 0.00000000 1.0 0.03389831 0.00000000 0.00000000 1.0 0.04237288 0.00000000 0.00000000 1.0 0.05084746 0.00000000 0.00000000 1.0 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