! Pwscf input file created with pymatgen.py ! Compound: YSi3Ir &control calculation = 'bands' prefix = 'YSi3Ir' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7438493577033523 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7319223071694847 celldm(5) = -0.7319223071694847 celldm(6) = 0.4638446143389694 nat = 5 ntyp = 3 ecutwfc = 44.00000000 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 Ir 192.2170 Ir.rel-pbe-n-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 351 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00925926 1.0 0.00000000 0.00000000 0.01851852 1.0 0.00000000 0.00000000 0.02777778 1.0 0.00000000 0.00000000 0.03703704 1.0 0.00000000 0.00000000 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