! Pwscf input file created with pymatgen.py ! Compound: YPb2 &control calculation = 'bands' prefix = 'YPb2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.1357067331298012 celldm(2) = 1.0000000000000002 celldm(3) = 0.5211597353702569 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8580241473819418 nat = 6 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 258.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Pb 207.2000 Pb.rel-pbe-dn-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 356 0.00000000 0.00000000 0.00000000 1.0 0.00708166 0.00708166 0.00000000 1.0 0.01416332 0.01416332 0.00000000 1.0 0.02124498 0.02124498 0.00000000 1.0 0.02832664 0.02832664 0.00000000 1.0 0.03540830 0.03540830 0.00000000 1.0 0.04248996 0.04248996 0.00000000 1.0 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