! 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) = 9.8942204052671912 celldm(2) = 1.0000000000000000 celldm(3) = 1.8052650250765918 celldm(4) = 0.0505508009012708 celldm(5) = 0.0505508009012708 celldm(6) = 0.7363494145548555 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 353 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 0.10606061 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