! Pwscf input file created with ciftopw.py ! Compound: HfSiRu &control calculation = 'bands' prefix = 'HfSiRu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.3157105601058685 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6166796707710150 celldm(5) = -0.5363476659894311 celldm(6) = 0.1530273367604459 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 Hf 178.4900 Hf.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 267 0.00000000 0.00000000 0.00000000 1.0 -0.01040974 0.01040974 0.01040974 1.0 -0.02081948 0.02081948 0.02081948 1.0 -0.03122922 0.03122922 0.03122922 1.0 -0.04163896 0.04163896 0.04163896 1.0 -0.05204871 0.05204871 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