! Pwscf input file created with ciftopw.py ! Compound: Y2Si5Ir3 &control calculation = 'bands' prefix = 'Y2Si5Ir3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.4371984961051183 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = -0.7553691799220124 celldm(5) = -0.2690615521737452 celldm(6) = 0.0244307320957574 nat = 20 ntyp = 3 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 Si 28.0855 Si.rel-pbe-n-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 260 0.00000000 0.00000000 0.00000000 1.0 -0.00884855 0.00884855 0.00884855 1.0 -0.01769710 0.01769710 0.01769710 1.0 -0.02654565 0.02654565 0.02654565 1.0 -0.03539420 0.03539420 0.03539420 1.0 -0.04424274 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