! Pwscf input file created with ciftopw.py ! Compound: BaSi9Rh2 &control calculation = 'bands' prefix = 'BaSi9Rh2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 21.0564945197962992 celldm(2) = 1.0000000000000000 celldm(3) = 0.5588632840873572 celldm(4) = 0.0014911333542194 celldm(5) = 0.0014911333542194 celldm(6) = -0.8440916030234599 nat = 24 ntyp = 3 ecutwfc = 55.00000000 ecutrho = 364.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 261 0.00000000 0.00000000 0.00000000 1.0 0.00968344 0.00968344 0.00000807 1.0 0.01936687 0.01936687 0.00001614 1.0 0.02905031 0.02905031 0.00002421 1.0 0.03873374 0.03873374 0.00003228 1.0 0.04841718 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