! Pwscf input file created with ciftopw.py ! Compound: NbSiRu &control calculation = 'bands' prefix = 'NbSiRu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.1319391093229978 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6181829262408822 celldm(5) = -0.5463822399259387 celldm(6) = 0.1645651661668209 nat = 18 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 273 0.00000000 0.00000000 0.00000000 1.0 -0.01037392 0.01037392 0.01037392 1.0 -0.02074785 0.02074785 0.02074785 1.0 -0.03112177 0.03112177 0.03112177 1.0 -0.04149570 0.04149570 0.04149570 1.0 -0.05186962 0.05186962 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