! Pwscf input file created with ciftopw.py ! Compound: Bi2O3 &control calculation = 'bands' prefix = 'Bi2O3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.4316913987728999 celldm(2) = 0.7162047978839348 celldm(3) = 0.9196189123326923 celldm(4) = 0.3907311284892735 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 2 ecutwfc = 47.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 215 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02173913 1.0 0.00000000 0.00000000 0.04347826 1.0 0.00000000 0.00000000 0.06521739 1.0 0.00000000 0.00000000 0.08695652 1.0 0.00000000 0.00000000 0.10869565 1.0 0.00000000 0.00000000 0.13043478 1.0 0.00000000 0.00000000 0.15217391 1.0 0.00000000 0.00000000 0.17391304 1.0 0.00000000 0.00000000 0.19565217 1.0 0.00000000 0.00000000 0.21739130 1.0 0.00000000 0.00000000 0.23913043 1.0 0.00000000 0.00000000 0.26086957 1.0 0.00000000 0.00000000 0.28260870 1.0 0.00000000 0.00000000 0.30434783 1.0 0.00000000 0.00000000 0.32608696 1.0 0.00000000 0.00000000 0.34782609 1.0 0.00000000 0.00000000 0.36956522 1.0 0.00000000 0.00000000 0.39130435 1.0 0.00000000 0.00000000 0.41304348 1.0 0.00000000 0.00000000 0.43478261 1.0 0.00000000 0.00000000 0.45652174 1.0 0.00000000 0.00000000 0.47826087 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01784883 0.50895485 1.0 0.00000000 0.03569765 0.51790970 1.0 0.00000000 0.05354648 0.52686455 1.0 0.00000000 0.07139530 0.53581940 1.0 0.00000000 0.08924413 0.54477425 1.0 0.00000000 0.10709295 0.55372910 1.0 0.00000000 0.12494178 0.56268395 1.0 0.00000000 0.14279061 0.57163880 1.0 0.00000000 0.16063943 0.58059365 1.0 0.00000000 0.17848826 0.58954850 1.0 0.00000000 0.19633708 0.59850335 1.0 0.00000000 0.21418591 0.60745820 1.0 0.00000000 0.23203473 0.61641305 1.0 0.00000000 0.24988356 0.62536790 1.0 0.00000000 0.26773239 0.63432275 1.0 0.00000000 0.28558121 0.64327760 1.0 0.00000000 0.30343004 0.65223245 1.0 0.00000000 0.32127886 0.66118730 1.0 0.00000000 0.33912769 0.67014215 1.0 0.00000000 0.35697651 0.67909701 1.0 0.00000000 0.37482534 0.68805186 1.0 0.00000000 0.39267417 0.69700671 1.0 0.00000000 0.41052299 0.70596156 1.0 0.00000000 0.41052299 0.70596156 1.0 0.00000000 0.41740584 0.69011836 1.0 0.00000000 0.42428868 0.67427516 1.0 0.00000000 0.43117153 0.65843197 1.0 0.00000000 0.43805438 0.64258877 1.0 0.00000000 0.44493723 0.62674557 1.0 0.00000000 0.45182007 0.61090238 1.0 0.00000000 0.45870292 0.59505918 1.0 0.00000000 0.46558577 0.57921598 1.0 0.00000000 0.47246861 0.56337279 1.0 0.00000000 0.47935146 0.54752959 1.0 0.00000000 0.48623431 0.53168639 1.0 0.00000000 0.49311715 0.51584320 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02500000 0.50000000 0.50000000 1.0 0.05000000 0.50000000 0.50000000 1.0 0.07500000 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.15000000 0.50000000 0.50000000 1.0 0.17500000 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.22500000 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.27500000 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.32500000 0.50000000 0.50000000 1.0 0.35000000 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.42500000 0.50000000 0.50000000 1.0 0.45000000 0.50000000 0.50000000 1.0 0.47500000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50688285 0.48415680 1.0 0.50000000 0.51376569 0.46831361 1.0 0.50000000 0.52064854 0.45247041 1.0 0.50000000 0.52753139 0.43662721 1.0 0.50000000 0.53441423 0.42078402 1.0 0.50000000 0.54129708 0.40494082 1.0 0.50000000 0.54817993 0.38909762 1.0 0.50000000 0.55506277 0.37325443 1.0 0.50000000 0.56194562 0.35741123 1.0 0.50000000 0.56882847 0.34156803 1.0 0.50000000 0.57571132 0.32572484 1.0 0.50000000 0.58259416 0.30988164 1.0 0.50000000 0.58947701 0.29403844 1.0 0.50000000 0.58947701 0.29403844 1.0 0.50000000 0.58259416 0.27142010 1.0 0.50000000 0.57571132 0.24880176 1.0 0.50000000 0.56882847 0.22618342 1.0 0.50000000 0.56194562 0.20356508 1.0 0.50000000 0.55506277 0.18094673 1.0 0.50000000 0.54817993 0.15832839 1.0 0.50000000 0.54129708 0.13571005 1.0 0.50000000 0.53441423 0.11309171 1.0 0.50000000 0.52753139 0.09047337 1.0 0.50000000 0.52064854 0.06785503 1.0 0.50000000 0.51376569 0.04523668 1.0 0.50000000 0.50688285 0.02261834 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47500000 0.50000000 0.00000000 1.0 0.45000000 0.50000000 0.00000000 1.0 0.42500000 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.35000000 0.50000000 0.00000000 1.0 0.32500000 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.27500000 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.22500000 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.17500000 0.50000000 0.00000000 1.0 0.15000000 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.07500000 0.50000000 0.00000000 1.0 0.05000000 0.50000000 0.00000000 1.0 0.02500000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50688285 0.02261834 1.0 0.00000000 0.51376569 0.04523668 1.0 0.00000000 0.52064854 0.06785503 1.0 0.00000000 0.52753139 0.09047337 1.0 0.00000000 0.53441423 0.11309171 1.0 0.00000000 0.54129708 0.13571005 1.0 0.00000000 0.54817993 0.15832839 1.0 0.00000000 0.55506277 0.18094673 1.0 0.00000000 0.56194562 0.20356508 1.0 0.00000000 0.56882847 0.22618342 1.0 0.00000000 0.57571132 0.24880176 1.0 0.00000000 0.58259416 0.27142010 1.0 0.00000000 0.58947701 0.29403844 1.0 0.50000000 0.41052299 0.70596156 1.0 0.50000000 0.39267417 0.69700671 1.0 0.50000000 0.37482534 0.68805186 1.0 0.50000000 0.35697651 0.67909701 1.0 0.50000000 0.33912769 0.67014215 1.0 0.50000000 0.32127886 0.66118730 1.0 0.50000000 0.30343004 0.65223245 1.0 0.50000000 0.28558121 0.64327760 1.0 0.50000000 0.26773239 0.63432275 1.0 0.50000000 0.24988356 0.62536790 1.0 0.50000000 0.23203473 0.61641305 1.0 0.50000000 0.21418591 0.60745820 1.0 0.50000000 0.19633708 0.59850335 1.0 0.50000000 0.17848826 0.58954850 1.0 0.50000000 0.16063943 0.58059365 1.0 0.50000000 0.14279061 0.57163880 1.0 0.50000000 0.12494178 0.56268395 1.0 0.50000000 0.10709295 0.55372910 1.0 0.50000000 0.08924413 0.54477425 1.0 0.50000000 0.07139530 0.53581940 1.0 0.50000000 0.05354648 0.52686455 1.0 0.50000000 0.03569765 0.51790970 1.0 0.50000000 0.01784883 0.50895485 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47826087 1.0 0.50000000 0.00000000 0.45652174 1.0 0.50000000 0.00000000 0.43478261 1.0 0.50000000 0.00000000 0.41304348 1.0 0.50000000 0.00000000 0.39130435 1.0 0.50000000 0.00000000 0.36956522 1.0 0.50000000 0.00000000 0.34782609 1.0 0.50000000 0.00000000 0.32608696 1.0 0.50000000 0.00000000 0.30434783 1.0 0.50000000 0.00000000 0.28260870 1.0 0.50000000 0.00000000 0.26086957 1.0 0.50000000 0.00000000 0.23913043 1.0 0.50000000 0.00000000 0.21739130 1.0 0.50000000 0.00000000 0.19565217 1.0 0.50000000 0.00000000 0.17391304 1.0 0.50000000 0.00000000 0.15217391 1.0 0.50000000 0.00000000 0.13043478 1.0 0.50000000 0.00000000 0.10869565 1.0 0.50000000 0.00000000 0.08695652 1.0 0.50000000 0.00000000 0.06521739 1.0 0.50000000 0.00000000 0.04347826 1.0 0.50000000 0.00000000 0.02173913 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02500000 0.00000000 0.50000000 1.0 0.05000000 0.00000000 0.50000000 1.0 0.07500000 0.00000000 0.50000000 1.0 0.10000000 0.00000000 0.50000000 1.0 0.12500000 0.00000000 0.50000000 1.0 0.15000000 0.00000000 0.50000000 1.0 0.17500000 0.00000000 0.50000000 1.0 0.20000000 0.00000000 0.50000000 1.0 0.22500000 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.27500000 0.00000000 0.50000000 1.0 0.30000000 0.00000000 0.50000000 1.0 0.32500000 0.00000000 0.50000000 1.0 0.35000000 0.00000000 0.50000000 1.0 0.37500000 0.00000000 0.50000000 1.0 0.40000000 0.00000000 0.50000000 1.0 0.42500000 0.00000000 0.50000000 1.0 0.45000000 0.00000000 0.50000000 1.0 0.47500000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0