! Pwscf input file created with ciftopw.py ! Compound: HfSi &control calculation = 'bands' prefix = 'HfSi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.1280464305079994 celldm(2) = 1.3846765641569461 celldm(3) = 1.8263520678685050 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 ntyp = 2 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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 396 0.00000000 0.00000000 0.00000000 1.0 0.01190476 0.00000000 0.00000000 1.0 0.02380952 0.00000000 0.00000000 1.0 0.03571429 0.00000000 0.00000000 1.0 0.04761905 0.00000000 0.00000000 1.0 0.05952381 0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 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