! Pwscf input file created with ciftopw.py ! Compound: YAl3 &control calculation = 'bands' prefix = 'YAl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.9317845890252396 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.6927537109942093 celldm(5) = 0.6927537109942093 celldm(6) = 0.6927537109942092 nat = 12 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 217 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.00000000 0.00000000 1.0 0.03225806 0.00000000 0.00000000 1.0 0.04838710 0.00000000 0.00000000 1.0 0.06451613 0.00000000 0.00000000 1.0 0.08064516 0.00000000 0.00000000 1.0 0.09677419 0.00000000 0.00000000 1.0 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