! 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) = 11.4886147551925077 celldm(2) = 1.0000000000000000 celldm(3) = 0.7212748132249603 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7959245394101291 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 406 0.00000000 0.00000000 0.00000000 1.0 0.00605235 0.00605235 0.00000000 1.0 0.01210470 0.01210470 0.00000000 1.0 0.01815705 0.01815705 0.00000000 1.0 0.02420940 0.02420940 0.00000000 1.0 0.03026175 0.03026175 0.00000000 1.0 0.03631410 0.03631410 0.00000000 1.0 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