! Pwscf input file created with ciftopw.py ! Compound: Ti4Bi2O11 &control calculation = 'bands' prefix = 'Ti4Bi2O11' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2930342954530527 celldm(2) = 1.0000000000000000 celldm(3) = 1.3417400060944957 celldm(4) = 0.6549636162203177 celldm(5) = 0.6549636162203177 celldm(6) = 0.8735796078125242 nat = 17 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 340 0.00000000 0.00000000 0.00000000 1.0 0.01666667 0.01666667 0.00000000 1.0 0.03333333 0.03333333 0.00000000 1.0 0.05000000 0.05000000 0.00000000 1.0 0.06666667 0.06666667 0.00000000 1.0 0.08333333 0.08333333 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