! Pwscf input file created with ciftopw.py ! Compound: TaReSi &control calculation = 'bands' prefix = 'TaReSi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2526882736779328 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6165402835843213 celldm(5) = -0.5690585032611440 celldm(6) = 0.1855987868454656 nat = 18 ntyp = 3 ecutwfc = 54.00000000 ecutrho = 290.00000000 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 Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Re 186.2070 Re.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 273 0.00000000 0.00000000 0.00000000 1.0 -0.01033931 0.01033931 0.01033931 1.0 -0.02067861 0.02067861 0.02067861 1.0 -0.03101792 0.03101792 0.03101792 1.0 -0.04135723 0.04135723 0.04135723 1.0 -0.05169653 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