! Pwscf input file created with ciftopw.py ! Compound: YAlSi &control calculation = 'bands' prefix = 'YAlSi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4369127705516096 celldm(2) = 1.0000000000000000 celldm(3) = 1.0335911629580825 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7384197480428151 nat = 6 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 Al 26.9815 Al.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 380 0.00000000 0.00000000 0.00000000 1.0 0.00625256 0.00625256 0.00000000 1.0 0.01250511 0.01250511 0.00000000 1.0 0.01875767 0.01875767 0.00000000 1.0 0.02501022 0.02501022 0.00000000 1.0 0.03126278 0.03126278 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