! Pwscf input file created with ciftopw.py ! Compound: TiO2 &control calculation = 'bands' prefix = 'TiO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.5007952828341331 celldm(2) = 1.0000000000000002 celldm(3) = 1.4810156765698996 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6000000000000002 nat = 12 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 214 0.00000000 0.00000000 0.00000000 1.0 0.01201923 0.01201923 0.00000000 1.0 0.02403846 0.02403846 0.00000000 1.0 0.03605769 0.03605769 0.00000000 1.0 0.04807692 0.04807692 0.00000000 1.0 0.06009615 0.06009615 0.00000000 1.0 0.07211538 0.07211538 0.00000000 1.0 0.08413462 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