! Pwscf input file created with ciftopw.py ! Compound: TiSiRu &control calculation = 'bands' prefix = 'TiSiRu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9077866481673542 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6131732281686025 celldm(5) = -0.5431174900140895 celldm(6) = 0.1562907181826922 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 Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 278 0.00000000 0.00000000 0.00000000 1.0 -0.01011016 0.01011016 0.01011016 1.0 -0.02022032 0.02022032 0.02022032 1.0 -0.03033048 0.03033048 0.03033048 1.0 -0.04044064 0.04044064 0.04044064 1.0 -0.05055080 0.05055080 0.05055080 1.0 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