! Pwscf input file created with pymatgen.py ! Compound: YSi &control calculation = 'bands' prefix = 'YSi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7976345185732576 celldm(2) = 1.0000000000000002 celldm(3) = 0.6650492518382493 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7207673617784734 nat = 4 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 258.00000000 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 Si 28.0855 Si.rel-pbe-nl-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 420 0.00000000 0.00000000 0.00000000 1.0 0.00675740 0.00675740 0.00000000 1.0 0.01351479 0.01351479 0.00000000 1.0 0.02027219 0.02027219 0.00000000 1.0 0.02702959 0.02702959 0.00000000 1.0 0.03378698 0.03378698 0.00000000 1.0 0.04054438 0.04054438 0.00000000 1.0 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