! Pwscf input file created with ciftopw.py ! Compound: TiSi2 &control calculation = 'bands' prefix = 'TiSi2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2941038044970430 celldm(2) = 1.0000000000000002 celldm(3) = 0.5083200970928227 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8733219415484952 nat = 6 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 440 0.00000000 0.00000000 0.00000000 1.0 0.00556053 0.00556053 0.00000000 1.0 0.01112106 0.01112106 0.00000000 1.0 0.01668160 0.01668160 0.00000000 1.0 0.02224213 0.02224213 0.00000000 1.0 0.02780266 0.02780266 0.00000000 1.0 0.03336319 0.03336319 0.00000000 1.0 0.03892372 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