! Pwscf input file created with ciftopw.py ! Compound: YAl &control calculation = 'bands' prefix = 'YAl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5535967537925668 celldm(2) = 1.0000000000000002 celldm(3) = 0.7190172571080152 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7995932755475859 nat = 4 ntyp = 2 ecutwfc = 39.00000000 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 Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 408 0.00000000 0.00000000 0.00000000 1.0 0.00604001 0.00604001 0.00000000 1.0 0.01208002 0.01208002 0.00000000 1.0 0.01812004 0.01812004 0.00000000 1.0 0.02416005 0.02416005 0.00000000 1.0 0.03020006 0.03020006 0.00000000 1.0 0.03624007 0.03624007 0.00000000 1.0 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