! Pwscf input file created with ciftopw.py ! Compound: Ti3O5 &control calculation = 'bands' prefix = 'Ti3O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8898186313445891 celldm(2) = 1.0000000000000000 celldm(3) = 1.8041577356724638 celldm(4) = 0.0312155878294676 celldm(5) = 0.0312155878294676 celldm(6) = 0.7361146704042989 nat = 16 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 354 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.01515152 -0.00000000 1.0 0.03030303 0.03030303 -0.00000000 1.0 0.04545455 0.04545455 -0.00000000 1.0 0.06060606 0.06060606 -0.00000000 1.0 0.07575758 0.07575758 -0.00000000 1.0 0.09090909 0.09090909 -0.00000000 1.0 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