! Pwscf input file created with pymatgen.py ! Compound: TiSi2 &control calculation = 'bands' prefix = 'TiSi2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6934343772208962 celldm(2) = 0.9845278598468558 celldm(3) = 0.6350525707279083 celldm(4) = 0.2979613046003764 celldm(5) = 0.3417013651925229 celldm(6) = 0.7953067673829455 nat = 3 ntyp = 2 ecutwfc = 52.00000000 ecutrho = 576.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ti 47.8670 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 536 0.00000000 0.00000000 0.00000000 1.0 0.00757576 0.00000000 0.00757576 1.0 0.01515152 0.00000000 0.01515152 1.0 0.02272727 0.00000000 0.02272727 1.0 0.03030303 0.00000000 0.03030303 1.0 0.03787879 0.00000000 0.03787879 1.0 0.04545455 0.00000000 0.04545455 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