! Pwscf input file created with ciftopw.py ! Compound: YGe &control calculation = 'bands' prefix = 'YGe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0522721045823307 celldm(2) = 1.0000000000000002 celldm(3) = 0.6702446163815237 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7334858395761007 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 Ge 72.6400 Ge.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 416 0.00000000 0.00000000 0.00000000 1.0 0.00670782 0.00670782 0.00000000 1.0 0.01341564 0.01341564 0.00000000 1.0 0.02012345 0.02012345 0.00000000 1.0 0.02683127 0.02683127 0.00000000 1.0 0.03353909 0.03353909 0.00000000 1.0 0.04024691 0.04024691 0.00000000 1.0 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