! Pwscf input file created with ciftopw.py ! Compound: Y2Si5Ni3 &control calculation = 'bands' prefix = 'Y2Si5Ni3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8557535750351892 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.7421587758360146 celldm(5) = -0.2597859364949912 celldm(6) = 0.0019447123310059 nat = 20 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 258.00000000 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 Ni 58.6934 Ni.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 268 0.00000000 0.00000000 0.00000000 1.0 -0.00898101 0.00898101 0.00898101 1.0 -0.01796201 0.01796201 0.01796201 1.0 -0.02694302 0.02694302 0.02694302 1.0 -0.03592402 0.03592402 0.03592402 1.0 -0.04490503 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