! 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) = 10.4093643118429569 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7615483808710680 celldm(5) = -0.7615483808710680 celldm(6) = 0.5230967617421360 nat = 6 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 377 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00847458 1.0 0.00000000 0.00000000 0.01694915 1.0 0.00000000 0.00000000 0.02542373 1.0 0.00000000 0.00000000 0.03389831 1.0 0.00000000 0.00000000 0.04237288 1.0 0.00000000 0.00000000 0.05084746 1.0 0.00000000 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