! Pwscf input file created with pymatgen.py ! Compound: GeIr &control calculation = 'bands' prefix = 'GeIr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.5951437016100005 celldm(2) = 1.6077363896848136 celldm(3) = 1.7997134670487105 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 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 Ge 72.6400 Ge.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 412 0.00000000 0.00000000 0.00000000 1.0 0.01086957 0.00000000 0.00000000 1.0 0.02173913 0.00000000 0.00000000 1.0 0.03260870 0.00000000 0.00000000 1.0 0.04347826 0.00000000 0.00000000 1.0 0.05434783 0.00000000 0.00000000 1.0 0.06521739 0.00000000 0.00000000 1.0 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