! Pwscf input file created with ciftopw.py ! Compound: HfFeSi2 &control calculation = 'bands' prefix = 'HfFeSi2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.3380640645093500 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.8602626939223215 celldm(5) = -0.6803518401862777 celldm(6) = 0.5406145341085994 nat = 24 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 266.00000000 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 Fe 55.8450 Fe.rel-pbe-n-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 270 0.00000000 0.00000000 0.00000000 1.0 -0.00801987 0.00801987 0.00801987 1.0 -0.01603974 0.01603974 0.01603974 1.0 -0.02405961 0.02405961 0.02405961 1.0 -0.03207948 0.03207948 0.03207948 1.0 -0.04009935 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