! Pwscf input file created with ciftopw.py ! Compound: Y2Co3Si5 &control calculation = 'bands' prefix = 'Y2Co3Si5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.9193529935751066 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7513948393700776 celldm(5) = -0.2624111647248359 celldm(6) = 0.0138060040949138 nat = 20 ntyp = 3 ecutwfc = 80.00000000 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 Co 58.9332 Co.rel-pbe-oncvpsp.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 269 0.00000000 0.00000000 0.00000000 1.0 -0.00864736 0.00864736 0.00864736 1.0 -0.01729472 0.01729472 0.01729472 1.0 -0.02594208 0.02594208 0.02594208 1.0 -0.03458943 0.03458943 0.03458943 1.0 -0.04323679 0.04323679 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