! Pwscf input file created with pymatgen.py ! Compound: As2Ir &control calculation = 'bands' prefix = 'As2Ir' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4738492874112996 celldm(2) = 0.9972330648747466 celldm(3) = 1.0143287711843467 celldm(4) = 0.3939419095909509 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 2 ecutwfc = 30.00000000 ecutrho = 306.00000000 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 As 74.9216 As.rel-pbe-n-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 249 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01785714 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.05357143 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.08928571 1.0 0.00000000 0.00000000 0.10714286 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