! Pwscf input file created with ciftopw.py ! Compound: Bi7O5F11 &control calculation = 'bands' prefix = 'Bi7O5F11' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8046222748032719 celldm(2) = 1.0000000000000000 celldm(3) = 1.2578349394042261 celldm(4) = 0.0995029575889882 celldm(5) = 0.0995029575889882 celldm(6) = 0.7136262225378578 nat = 23 ntyp = 3 ecutwfc = 50.00000000 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 F 18.9984 F.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 256 0.00000000 0.00000000 0.00000000 1.0 0.02083333 0.02083333 0.00000000 1.0 0.04166667 0.04166667 0.00000000 1.0 0.06250000 0.06250000 0.00000000 1.0 0.08333333 0.08333333 0.00000000 1.0 0.10416667 0.10416667 0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.14583333 0.14583333 0.00000000 1.0 0.16666667 0.16666667 0.00000000 1.0 0.18750000 0.18750000 -0.00000000 1.0 0.20833333 0.20833333 0.00000000 1.0 0.22916667 0.22916667 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.27083333 0.27083333 0.00000000 1.0 0.29166667 0.29166667 0.00000000 1.0 0.31250000 0.31250000 0.00000000 1.0 0.33333333 0.33333333 0.00000000 1.0 0.35416667 0.35416667 0.00000000 1.0 0.37500000 0.37500000 -0.00000000 1.0 0.39583333 0.39583333 0.00000000 1.0 0.41666667 0.41666667 0.00000000 1.0 0.43750000 0.43750000 0.00000000 1.0 0.45833333 0.45833333 0.00000000 1.0 0.47916667 0.47916667 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50227803 0.50227803 0.02879695 1.0 0.50455605 0.50455605 0.05759391 1.0 0.50683408 0.50683408 0.08639086 1.0 0.50911211 0.50911211 0.11518782 1.0 0.51139014 0.51139014 0.14398477 1.0 0.51366816 0.51366816 0.17278172 1.0 0.51594619 0.51594619 0.20157868 1.0 0.51822422 0.51822422 0.23037563 1.0 0.52050224 0.52050224 0.25917259 1.0 0.52278027 0.52278027 0.28796954 1.0 0.52505830 0.52505830 0.31676649 1.0 0.52733633 0.52733633 0.34556345 1.0 0.52961435 0.52961435 0.37436040 1.0 0.53189238 0.53189238 0.40315736 1.0 0.53417041 0.53417041 0.43195431 1.0 0.53417041 0.53417041 0.43195431 1.0 0.52278027 0.52278027 0.45463621 1.0 0.51139014 0.51139014 0.47731810 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50857680 0.49142320 0.50000000 1.0 0.51715359 0.48284641 0.50000000 1.0 0.52573039 0.47426961 0.50000000 1.0 0.53430719 0.46569281 0.50000000 1.0 0.54288398 0.45711602 0.50000000 1.0 0.55146078 0.44853922 0.50000000 1.0 0.56003758 0.43996242 0.50000000 1.0 0.56861437 0.43138563 0.50000000 1.0 0.57719117 0.42280883 0.50000000 1.0 0.58576796 0.41423204 0.50000000 1.0 0.59434476 0.40565524 0.50000000 1.0 0.60292156 0.39707844 0.50000000 1.0 0.61149835 0.38850165 0.50000000 1.0 0.62007515 0.37992485 0.50000000 1.0 0.62865195 0.37134805 0.50000000 1.0 0.63722874 0.36277126 0.50000000 1.0 0.64580554 0.35419446 0.50000000 1.0 0.65438234 0.34561766 0.50000000 1.0 0.66295913 0.33704087 0.50000000 1.0 0.67153593 0.32846407 0.50000000 1.0 0.68011273 0.31988727 0.50000000 1.0 0.68868952 0.31131048 0.50000000 1.0 0.69726632 0.30273368 0.50000000 1.0 0.70584312 0.29415688 0.50000000 1.0 0.71441991 0.28558009 0.50000000 1.0 0.28558009 -0.28558009 0.50000000 1.0 0.27692615 -0.27692615 0.50000000 1.0 0.26827220 -0.26827220 0.50000000 1.0 0.25961826 -0.25961826 0.50000000 1.0 0.25096432 -0.25096432 0.50000000 1.0 0.24231038 -0.24231038 0.50000000 1.0 0.23365644 -0.23365644 0.50000000 1.0 0.22500249 -0.22500249 0.50000000 1.0 0.21634855 -0.21634855 0.50000000 1.0 0.20769461 -0.20769461 0.50000000 1.0 0.19904067 -0.19904067 0.50000000 1.0 0.19038673 -0.19038673 0.50000000 1.0 0.18173278 -0.18173278 0.50000000 1.0 0.17307884 -0.17307884 0.50000000 1.0 0.16442490 -0.16442490 0.50000000 1.0 0.15577096 -0.15577096 0.50000000 1.0 0.14711702 -0.14711702 0.50000000 1.0 0.13846307 -0.13846307 0.50000000 1.0 0.12980913 -0.12980913 0.50000000 1.0 0.12115519 -0.12115519 0.50000000 1.0 0.11250125 -0.11250125 0.50000000 1.0 0.10384730 -0.10384730 0.50000000 1.0 0.09519336 -0.09519336 0.50000000 1.0 0.08653942 -0.08653942 0.50000000 1.0 0.07788548 -0.07788548 0.50000000 1.0 0.06923154 -0.06923154 0.50000000 1.0 0.06057759 -0.06057759 0.50000000 1.0 0.05192365 -0.05192365 0.50000000 1.0 0.04326971 -0.04326971 0.50000000 1.0 0.03461577 -0.03461577 0.50000000 1.0 0.02596183 -0.02596183 0.50000000 1.0 0.01730788 -0.01730788 0.50000000 1.0 0.00865394 -0.00865394 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02117407 0.02117407 0.50309299 1.0 0.04234814 0.04234814 0.50618597 1.0 0.06352222 0.06352222 0.50927896 1.0 0.08469629 0.08469629 0.51237194 1.0 0.10587036 0.10587036 0.51546493 1.0 0.12704443 0.12704443 0.51855792 1.0 0.14821851 0.14821851 0.52165090 1.0 0.16939258 0.16939258 0.52474389 1.0 0.19056665 0.19056665 0.52783687 1.0 0.21174072 0.21174072 0.53092986 1.0 0.23291480 0.23291480 0.53402284 1.0 0.25408887 0.25408887 0.53711583 1.0 0.27526294 0.27526294 0.54020882 1.0 0.29643701 0.29643701 0.54330180 1.0 0.31761109 0.31761109 0.54639479 1.0 0.33878516 0.33878516 0.54948777 1.0 0.35995923 0.35995923 0.55258076 1.0 0.38113330 0.38113330 0.55567375 1.0 0.40230738 0.40230738 0.55876673 1.0 0.42348145 0.42348145 0.56185972 1.0 0.44465552 0.44465552 0.56495270 1.0 0.46582959 0.46582959 0.56804569 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50865553 0.49134447 0.00000000 1.0 0.51731106 0.48268894 0.00000000 1.0 0.52596658 0.47403342 0.00000000 1.0 0.53462211 0.46537789 0.00000000 1.0 0.54327764 0.45672236 0.00000000 1.0 0.55193317 0.44806683 0.00000000 1.0 0.56058869 0.43941131 0.00000000 1.0 0.56924422 0.43075578 0.00000000 1.0 0.57789975 0.42210025 0.00000000 1.0 0.58655528 0.41344472 0.00000000 1.0 0.59521081 0.40478919 0.00000000 1.0 0.60386633 0.39613367 0.00000000 1.0 0.61252186 0.38747814 0.00000000 1.0 0.62117739 0.37882261 0.00000000 1.0 0.62983292 0.37016708 0.00000000 1.0 0.63848845 0.36151155 0.00000000 1.0 0.64714397 0.35285603 0.00000000 1.0 0.65579950 0.34420050 0.00000000 1.0 0.66445503 0.33554497 0.00000000 1.0 0.67311056 0.32688944 0.00000000 1.0 0.68176608 0.31823392 0.00000000 1.0 0.69042161 0.30957839 0.00000000 1.0 0.69907714 0.30092286 0.00000000 1.0 0.70773267 0.29226733 0.00000000 1.0 0.29226733 -0.29226733 0.00000000 1.0 0.28367123 -0.28367123 0.00000000 1.0 0.27507514 -0.27507514 0.00000000 1.0 0.26647904 -0.26647904 0.00000000 1.0 0.25788294 -0.25788294 0.00000000 1.0 0.24928684 -0.24928684 0.00000000 1.0 0.24069074 -0.24069074 0.00000000 1.0 0.23209465 -0.23209465 0.00000000 1.0 0.22349855 -0.22349855 0.00000000 1.0 0.21490245 -0.21490245 0.00000000 1.0 0.20630635 -0.20630635 0.00000000 1.0 0.19771025 -0.19771025 0.00000000 1.0 0.18911416 -0.18911416 0.00000000 1.0 0.18051806 -0.18051806 0.00000000 1.0 0.17192196 -0.17192196 0.00000000 1.0 0.16332586 -0.16332586 0.00000000 1.0 0.15472976 -0.15472976 0.00000000 1.0 0.14613367 -0.14613367 0.00000000 1.0 0.13753757 -0.13753757 0.00000000 1.0 0.12894147 -0.12894147 0.00000000 1.0 0.12034537 -0.12034537 0.00000000 1.0 0.11174927 -0.11174927 0.00000000 1.0 0.10315318 -0.10315318 0.00000000 1.0 0.09455708 -0.09455708 0.00000000 1.0 0.08596098 -0.08596098 0.00000000 1.0 0.07736488 -0.07736488 0.00000000 1.0 0.06876878 -0.06876878 0.00000000 1.0 0.06017269 -0.06017269 0.00000000 1.0 0.05157659 -0.05157659 0.00000000 1.0 0.04298049 -0.04298049 0.00000000 1.0 0.03438439 -0.03438439 0.00000000 1.0 0.02578829 -0.02578829 0.00000000 1.0 0.01719220 -0.01719220 0.00000000 1.0 0.00859610 -0.00859610 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.00000000 0.00000000 1.0 0.03225806 0.00000000 0.00000000 1.0 0.04838710 0.00000000 0.00000000 1.0 0.06451613 0.00000000 0.00000000 1.0 0.08064516 -0.00000000 -0.00000000 1.0 0.09677419 0.00000000 0.00000000 1.0 0.11290323 0.00000000 0.00000000 1.0 0.12903226 0.00000000 0.00000000 1.0 0.14516129 0.00000000 0.00000000 1.0 0.16129032 -0.00000000 -0.00000000 1.0 0.17741935 0.00000000 -0.00000000 1.0 0.19354839 0.00000000 0.00000000 1.0 0.20967742 -0.00000000 0.00000000 1.0 0.22580645 0.00000000 0.00000000 1.0 0.24193548 0.00000000 0.00000000 1.0 0.25806452 0.00000000 0.00000000 1.0 0.27419355 0.00000000 0.00000000 1.0 0.29032258 0.00000000 0.00000000 1.0 0.30645161 0.00000000 -0.00000000 1.0 0.32258065 -0.00000000 -0.00000000 1.0 0.33870968 0.00000000 0.00000000 1.0 0.35483871 0.00000000 -0.00000000 1.0 0.37096774 -0.00000000 0.00000000 1.0 0.38709677 0.00000000 0.00000000 1.0 0.40322581 0.00000000 -0.00000000 1.0 0.41935484 -0.00000000 0.00000000 1.0 0.43548387 0.00000000 0.00000000 1.0 0.45161290 0.00000000 0.00000000 1.0 0.46774194 -0.00000000 0.00000000 1.0 0.48387097 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48571429 -0.00000000 0.48571429 1.0 0.47142857 0.00000000 0.47142857 1.0 0.45714286 -0.00000000 0.45714286 1.0 0.44285714 0.00000000 0.44285714 1.0 0.42857143 -0.00000000 0.42857143 1.0 0.41428571 0.00000000 0.41428571 1.0 0.40000000 0.00000000 0.40000000 1.0 0.38571429 -0.00000000 0.38571429 1.0 0.37142857 0.00000000 0.37142857 1.0 0.35714286 0.00000000 0.35714286 1.0 0.34285714 -0.00000000 0.34285714 1.0 0.32857143 0.00000000 0.32857143 1.0 0.31428571 0.00000000 0.31428571 1.0 0.30000000 -0.00000000 0.30000000 1.0 0.28571429 0.00000000 0.28571429 1.0 0.27142857 0.00000000 0.27142857 1.0 0.25714286 0.00000000 0.25714286 1.0 0.24285714 0.00000000 0.24285714 1.0 0.22857143 0.00000000 0.22857143 1.0 0.21428571 -0.00000000 0.21428571 1.0 0.20000000 0.00000000 0.20000000 1.0 0.18571429 0.00000000 0.18571429 1.0 0.17142857 -0.00000000 0.17142857 1.0 0.15714286 0.00000000 0.15714286 1.0 0.14285714 0.00000000 0.14285714 1.0 0.12857143 0.00000000 0.12857143 1.0 0.11428571 0.00000000 0.11428571 1.0 0.10000000 0.00000000 0.10000000 1.0 0.08571429 -0.00000000 0.08571429 1.0 0.07142857 -0.00000000 0.07142857 1.0 0.05714286 0.00000000 0.05714286 1.0 0.04285714 -0.00000000 0.04285714 1.0 0.02857143 -0.00000000 0.02857143 1.0 0.01428571 -0.00000000 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0