! Pwscf input file created with ciftopw.py ! Compound: YFeGe2 &control calculation = 'bands' prefix = 'YFeGe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.5217534286482444 celldm(2) = 1.0000000000000002 celldm(3) = 0.4872312553309653 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8743221332703245 nat = 8 ntyp = 3 ecutwfc = 46.00000000 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 Fe 55.8450 Fe.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 388 0.00000000 0.00000000 0.00000000 1.0 0.00650642 0.00650642 0.00000000 1.0 0.01301283 0.01301283 0.00000000 1.0 0.01951925 0.01951925 0.00000000 1.0 0.02602567 0.02602567 0.00000000 1.0 0.03253209 0.03253209 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