! Pwscf input file created with ciftopw.py ! Compound: BaGe5 &control calculation = 'bands' prefix = 'BaGe5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.8550910439510133 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8313496026826906 celldm(5) = -0.5057109622401971 celldm(6) = 0.3370605649228879 nat = 12 ntyp = 2 ecutwfc = 38.00000000 ecutrho = 193.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 281 0.00000000 0.00000000 0.00000000 1.0 -0.00760902 0.00760902 0.00760902 1.0 -0.01521804 0.01521804 0.01521804 1.0 -0.02282706 0.02282706 0.02282706 1.0 -0.03043609 0.03043609 0.03043609 1.0 -0.03804511 0.03804511 0.03804511 1.0 -0.04565413 0.04565413 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