! Pwscf input file created with ciftopw.py ! Compound: Ba7Al4Ge9 &control calculation = 'bands' prefix = 'Ba7Al4Ge9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 26.0736827230595303 celldm(2) = 0.9785449560952257 celldm(3) = 0.4874926150302482 celldm(4) = 0.2045970624027618 celldm(5) = 0.2872851915841255 celldm(6) = 0.8788053991169966 nat = 20 ntyp = 3 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 251 0.00000000 0.00000000 0.00000000 1.0 0.01612903 -0.00000000 0.01612903 1.0 0.03225806 -0.00000000 0.03225806 1.0 0.04838710 -0.00000000 0.04838710 1.0 0.06451613 -0.00000000 0.06451613 1.0 0.08064516 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