! Pwscf input file created with ciftopw.py ! Compound: Ti4O7 &control calculation = 'bands' prefix = 'Ti4O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5635682785100009 celldm(2) = 1.2362602822600541 celldm(3) = 1.2751341681574238 celldm(4) = 0.4365352414136657 celldm(5) = 0.3237522902202790 celldm(6) = 0.2510200216425127 nat = 22 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 224 0.50000000 0.00000000 0.00000000 1.0 0.48333333 0.00000000 0.00000000 1.0 0.46666667 0.00000000 0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.43333333 0.00000000 0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.38333333 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