! Pwscf input file created with ciftopw.py ! Compound: Ba2Ge4Pd5 &control calculation = 'bands' prefix = 'Ba2Ge4Pd5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.9041302670057512 celldm(2) = 1.0000000000000000 celldm(3) = 0.6574192472831479 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2535674830191368 nat = 22 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 254 0.00000000 0.00000000 0.00000000 1.0 0.01734181 0.01734181 0.00000000 1.0 0.03468362 0.03468362 0.00000000 1.0 0.05202543 0.05202543 0.00000000 1.0 0.06936724 0.06936724 0.00000000 1.0 0.08670906 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