! Pwscf input file created with ciftopw.py ! Compound: TiSi &control calculation = 'bands' prefix = 'TiSi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.4493533679598229 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6726156958525633 celldm(5) = -0.3814744451744842 celldm(6) = 0.0540901410270478 nat = 4 ntyp = 2 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 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 441 0.00000000 0.00000000 0.00000000 1.0 -0.00574818 0.00574818 0.00574818 1.0 -0.01149636 0.01149636 0.01149636 1.0 -0.01724454 0.01724454 0.01724454 1.0 -0.02299271 0.02299271 0.02299271 1.0 -0.02874089 0.02874089 0.02874089 1.0 -0.03448907 0.03448907 0.03448907 1.0 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