! Pwscf input file created with ciftopw.py ! Compound: YSi &control calculation = 'bands' prefix = 'YSi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7260752665945578 celldm(2) = 1.0000000000000002 celldm(3) = 0.6740668375161883 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7195417591022457 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-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES 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 422 0.00000000 0.00000000 0.00000000 1.0 0.00676221 0.00676221 0.00000000 1.0 0.01352443 0.01352443 0.00000000 1.0 0.02028664 0.02028664 0.00000000 1.0 0.02704885 0.02704885 0.00000000 1.0 0.03381106 0.03381106 0.00000000 1.0 0.04057328 0.04057328 0.00000000 1.0 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