! Pwscf input file created with pymatgen.py ! Compound: MoIr &control calculation = 'bands' prefix = 'MoIr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.2005259217279995 celldm(2) = 1.6093750000000004 celldm(3) = 1.7456395348837213 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 4 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 307.00000000 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 Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ir 192.2170 Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 520 0.00000000 0.00000000 0.00000000 1.0 0.00862069 0.00000000 0.00000000 1.0 0.01724138 0.00000000 0.00000000 1.0 0.02586207 0.00000000 0.00000000 1.0 0.03448276 0.00000000 0.00000000 1.0 0.04310345 0.00000000 0.00000000 1.0 0.05172414 0.00000000 0.00000000 1.0 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