! Pwscf input file created with ciftopw.py ! Compound: Rb2TiO3 &control calculation = 'bands' prefix = 'Rb2TiO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6289809940287228 celldm(2) = 1.0000000000000002 celldm(3) = 2.0000091520382055 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5949558910212203 nat = 24 ntyp = 3 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 250 0.00000000 0.00000000 0.00000000 1.0 0.00949965 0.00949965 0.00000000 1.0 0.01899929 0.01899929 0.00000000 1.0 0.02849894 0.02849894 0.00000000 1.0 0.03799858 0.03799858 0.00000000 1.0 0.04749823 0.04749823 0.00000000 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