! Pwscf input file created with ciftopw.py ! Compound: Y &control calculation = 'bands' prefix = 'Y' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.1904592055518632 celldm(2) = 1.0000000000000000 celldm(3) = 1.5472173496447787 celldm(4) = 0.2084216028300364 celldm(5) = 0.2084216028300364 celldm(6) = 0.4679637359269938 nat = 2 ntyp = 1 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 Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 544 0.00000000 0.00000000 0.00000000 1.0 0.00724638 0.00724638 -0.00000000 1.0 0.01449275 0.01449275 -0.00000000 1.0 0.02173913 0.02173913 -0.00000000 1.0 0.02898551 0.02898551 -0.00000000 1.0 0.03623188 0.03623188 0.00000000 1.0 0.04347826 0.04347826 -0.00000000 1.0 0.05072464 0.05072464 0.00000000 1.0 0.05797101 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