! Pwscf input file created with ciftopw.py ! Compound: Y5Ir2 &control calculation = 'bands' prefix = 'Y5Ir2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.0468384549319190 celldm(2) = 1.0000000000000000 celldm(3) = 0.8531939066225919 celldm(4) = 0.1068800299079341 celldm(5) = 0.1068800299079341 celldm(6) = 0.7087454237036218 nat = 14 ntyp = 2 ecutwfc = 57.00000000 ecutrho = 320.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ir 192.2170 Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 234 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.02380952 -0.00000000 1.0 0.04761905 0.04761905 -0.00000000 1.0 0.07142857 0.07142857 -0.00000000 1.0 0.09523810 0.09523810 -0.00000000 1.0 0.11904762 0.11904762 0.00000000 1.0 0.14285714 0.14285714 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