! Pwscf input file created with pymatgen.py ! Compound: LiIr3 &control calculation = 'bands' prefix = 'LiIr3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6612212083992226 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.8633619825148944 celldm(5) = -0.5827530398561842 celldm(6) = 0.4461150223710788 nat = 4 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 325.00000000 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 Li 6.9410 Li.rel-pbe-sl-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 479 0.00000000 0.00000000 0.00000000 1.0 -0.00420956 0.00420956 0.00420956 1.0 -0.00841913 0.00841913 0.00841913 1.0 -0.01262869 0.01262869 0.01262869 1.0 -0.01683825 0.01683825 0.01683825 1.0 -0.02104781 0.02104781 0.02104781 1.0 -0.02525738 0.02525738 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