! Pwscf input file created with pymatgen.py ! Compound: Bi(BO2)3 &control calculation = 'bands' prefix = 'BixBO2x3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.2136535775178334 celldm(2) = 1.0000000000000000 celldm(3) = 1.4973040462863738 celldm(4) = 0.2204112744866583 celldm(5) = 0.2204112744866583 celldm(6) = 0.3401912898937182 nat = 10 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 325.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi_MT_PBE.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 334 0.00000000 0.00000000 0.00000000 1.0 0.01086957 0.01086957 -0.00000000 1.0 0.02173913 0.02173913 -0.00000000 1.0 0.03260870 0.03260870 0.00000000 1.0 0.04347826 0.04347826 -0.00000000 1.0 0.05434783 0.05434783 -0.00000000 1.0 0.06521739 0.06521739 0.00000000 1.0 0.07608696 0.07608696 -0.00000000 1.0 0.08695652 0.08695652 -0.00000000 1.0 0.09782609 0.09782609 0.00000000 1.0 0.10869565 0.10869565 -0.00000000 1.0 0.11956522 0.11956522 -0.00000000 1.0 0.13043478 0.13043478 0.00000000 1.0 0.14130435 0.14130435 -0.00000000 1.0 0.15217391 0.15217391 -0.00000000 1.0 0.16304348 0.16304348 0.00000000 1.0 0.17391304 0.17391304 -0.00000000 1.0 0.18478261 0.18478261 -0.00000000 1.0 0.19565217 0.19565217 0.00000000 1.0 0.20652174 0.20652174 -0.00000000 1.0 0.21739130 0.21739130 -0.00000000 1.0 0.22826087 0.22826087 0.00000000 1.0 0.23913043 0.23913043 -0.00000000 1.0 0.25000000 0.25000000 -0.00000000 1.0 0.26086957 0.26086957 0.00000000 1.0 0.27173913 0.27173913 -0.00000000 1.0 0.28260870 0.28260870 -0.00000000 1.0 0.29347826 0.29347826 0.00000000 1.0 0.30434783 0.30434783 -0.00000000 1.0 0.31521739 0.31521739 -0.00000000 1.0 0.32608696 0.32608696 0.00000000 1.0 0.33695652 0.33695652 -0.00000000 1.0 0.34782609 0.34782609 -0.00000000 1.0 0.35869565 0.35869565 0.00000000 1.0 0.36956522 0.36956522 -0.00000000 1.0 0.38043478 0.38043478 -0.00000000 1.0 0.39130435 0.39130435 0.00000000 1.0 0.40217391 0.40217391 -0.00000000 1.0 0.41304348 0.41304348 -0.00000000 1.0 0.42391304 0.42391304 0.00000000 1.0 0.43478261 0.43478261 -0.00000000 1.0 0.44565217 0.44565217 -0.00000000 1.0 0.45652174 0.45652174 0.00000000 1.0 0.46739130 0.46739130 -0.00000000 1.0 0.47826087 0.47826087 -0.00000000 1.0 0.48913043 0.48913043 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50287665 0.50287665 0.01954172 1.0 0.50575329 0.50575329 0.03908344 1.0 0.50862994 0.50862994 0.05862516 1.0 0.51150659 0.51150659 0.07816688 1.0 0.51438324 0.51438324 0.09770860 1.0 0.51725988 0.51725988 0.11725032 1.0 0.52013653 0.52013653 0.13679204 1.0 0.52301318 0.52301318 0.15633376 1.0 0.52588982 0.52588982 0.17587548 1.0 0.52876647 0.52876647 0.19541720 1.0 0.53164312 0.53164312 0.21495892 1.0 0.53451977 0.53451977 0.23450064 1.0 0.53739641 0.53739641 0.25404236 1.0 0.54027306 0.54027306 0.27358408 1.0 0.54027306 0.54027306 0.27358408 1.0 0.53717513 0.53717513 0.29100069 1.0 0.53407720 0.53407720 0.30841730 1.0 0.53097928 0.53097928 0.32583391 1.0 0.52788135 0.52788135 0.34325052 1.0 0.52478342 0.52478342 0.36066713 1.0 0.52168549 0.52168549 0.37808373 1.0 0.51858757 0.51858757 0.39550034 1.0 0.51548964 0.51548964 0.41291695 1.0 0.51239171 0.51239171 0.43033356 1.0 0.50929378 0.50929378 0.44775017 1.0 0.50619586 0.50619586 0.46516678 1.0 0.50309793 0.50309793 0.48258339 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50781835 0.49218165 0.50000000 1.0 0.51563671 0.48436329 0.50000000 1.0 0.52345506 0.47654494 0.50000000 1.0 0.53127341 0.46872659 0.50000000 1.0 0.53909176 0.46090824 0.50000000 1.0 0.54691012 0.45308988 0.50000000 1.0 0.55472847 0.44527153 0.50000000 1.0 0.56254682 0.43745318 0.50000000 1.0 0.57036518 0.42963482 0.50000000 1.0 0.57818353 0.42181647 0.50000000 1.0 0.58600188 0.41399812 0.50000000 1.0 0.59382023 0.40617977 0.50000000 1.0 0.60163859 0.39836141 0.50000000 1.0 0.60945694 0.39054306 0.50000000 1.0 0.61727529 0.38272471 0.50000000 1.0 0.62509364 0.37490636 0.50000000 1.0 0.63291200 0.36708800 0.50000000 1.0 0.64073035 0.35926965 0.50000000 1.0 0.64854870 0.35145130 0.50000000 1.0 0.65636706 0.34363294 0.50000000 1.0 0.34363294 -0.34363294 0.50000000 1.0 0.33582310 -0.33582310 0.50000000 1.0 0.32801326 -0.32801326 0.50000000 1.0 0.32020343 -0.32020343 0.50000000 1.0 0.31239359 -0.31239359 0.50000000 1.0 0.30458375 -0.30458375 0.50000000 1.0 0.29677391 -0.29677391 0.50000000 1.0 0.28896407 -0.28896407 0.50000000 1.0 0.28115423 -0.28115423 0.50000000 1.0 0.27334439 -0.27334439 0.50000000 1.0 0.26553455 -0.26553455 0.50000000 1.0 0.25772471 -0.25772471 0.50000000 1.0 0.24991487 -0.24991487 0.50000000 1.0 0.24210503 -0.24210503 0.50000000 1.0 0.23429519 -0.23429519 0.50000000 1.0 0.22648535 -0.22648535 0.50000000 1.0 0.21867551 -0.21867551 0.50000000 1.0 0.21086567 -0.21086567 0.50000000 1.0 0.20305583 -0.20305583 0.50000000 1.0 0.19524599 -0.19524599 0.50000000 1.0 0.18743615 -0.18743615 0.50000000 1.0 0.17962631 -0.17962631 0.50000000 1.0 0.17181647 -0.17181647 0.50000000 1.0 0.16400663 -0.16400663 0.50000000 1.0 0.15619679 -0.15619679 0.50000000 1.0 0.14838695 -0.14838695 0.50000000 1.0 0.14057711 -0.14057711 0.50000000 1.0 0.13276727 -0.13276727 0.50000000 1.0 0.12495743 -0.12495743 0.50000000 1.0 0.11714759 -0.11714759 0.50000000 1.0 0.10933775 -0.10933775 0.50000000 1.0 0.10152792 -0.10152792 0.50000000 1.0 0.09371808 -0.09371808 0.50000000 1.0 0.08590824 -0.08590824 0.50000000 1.0 0.07809840 -0.07809840 0.50000000 1.0 0.07028856 -0.07028856 0.50000000 1.0 0.06247872 -0.06247872 0.50000000 1.0 0.05466888 -0.05466888 0.50000000 1.0 0.04685904 -0.04685904 0.50000000 1.0 0.03904920 -0.03904920 0.50000000 1.0 0.03123936 -0.03123936 0.50000000 1.0 0.02342952 -0.02342952 0.50000000 1.0 0.01561968 -0.01561968 0.50000000 1.0 0.00780984 -0.00780984 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01121285 0.01121285 0.50552234 1.0 0.02242570 0.02242570 0.51104468 1.0 0.03363856 0.03363856 0.51656702 1.0 0.04485141 0.04485141 0.52208936 1.0 0.05606426 0.05606426 0.52761170 1.0 0.06727711 0.06727711 0.53313404 1.0 0.07848997 0.07848997 0.53865638 1.0 0.08970282 0.08970282 0.54417872 1.0 0.10091567 0.10091567 0.54970106 1.0 0.11212852 0.11212852 0.55522340 1.0 0.12334137 0.12334137 0.56074574 1.0 0.13455423 0.13455423 0.56626807 1.0 0.14576708 0.14576708 0.57179041 1.0 0.15697993 0.15697993 0.57731275 1.0 0.16819278 0.16819278 0.58283509 1.0 0.17940564 0.17940564 0.58835743 1.0 0.19061849 0.19061849 0.59387977 1.0 0.20183134 0.20183134 0.59940211 1.0 0.21304419 0.21304419 0.60492445 1.0 0.22425704 0.22425704 0.61044679 1.0 0.23546990 0.23546990 0.61596913 1.0 0.24668275 0.24668275 0.62149147 1.0 0.25789560 0.25789560 0.62701381 1.0 0.26910845 0.26910845 0.63253615 1.0 0.28032130 0.28032130 0.63805849 1.0 0.29153416 0.29153416 0.64358083 1.0 0.30274701 0.30274701 0.64910317 1.0 0.31395986 0.31395986 0.65462551 1.0 0.32517271 0.32517271 0.66014785 1.0 0.33638557 0.33638557 0.66567019 1.0 0.34759842 0.34759842 0.67119253 1.0 0.35881127 0.35881127 0.67671487 1.0 0.37002412 0.37002412 0.68223721 1.0 0.38123697 0.38123697 0.68775954 1.0 0.39244983 0.39244983 0.69328188 1.0 0.40366268 0.40366268 0.69880422 1.0 0.41487553 0.41487553 0.70432656 1.0 0.42608838 0.42608838 0.70984890 1.0 0.43730124 0.43730124 0.71537124 1.0 0.44851409 0.44851409 0.72089358 1.0 0.45972694 0.45972694 0.72641592 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50781988 0.49218012 -0.00000000 1.0 0.51563976 0.48436024 -0.00000000 1.0 0.52345964 0.47654036 -0.00000000 1.0 0.53127952 0.46872048 -0.00000000 1.0 0.53909940 0.46090060 -0.00000000 1.0 0.54691928 0.45308072 -0.00000000 1.0 0.55473916 0.44526084 -0.00000000 1.0 0.56255905 0.43744095 0.00000000 1.0 0.57037893 0.42962107 0.00000000 1.0 0.57819881 0.42180119 0.00000000 1.0 0.58601869 0.41398131 0.00000000 1.0 0.59383857 0.40616143 0.00000000 1.0 0.60165845 0.39834155 0.00000000 1.0 0.60947833 0.39052167 0.00000000 1.0 0.61729821 0.38270179 0.00000000 1.0 0.38270179 -0.38270179 0.00000000 1.0 0.37489155 -0.37489155 0.00000000 1.0 0.36708131 -0.36708131 0.00000000 1.0 0.35927107 -0.35927107 0.00000000 1.0 0.35146083 -0.35146083 0.00000000 1.0 0.34365059 -0.34365059 0.00000000 1.0 0.33584035 -0.33584035 0.00000000 1.0 0.32803011 -0.32803011 0.00000000 1.0 0.32021987 -0.32021987 0.00000000 1.0 0.31240962 -0.31240962 0.00000000 1.0 0.30459938 -0.30459938 0.00000000 1.0 0.29678914 -0.29678914 0.00000000 1.0 0.28897890 -0.28897890 0.00000000 1.0 0.28116866 -0.28116866 0.00000000 1.0 0.27335842 -0.27335842 0.00000000 1.0 0.26554818 -0.26554818 0.00000000 1.0 0.25773794 -0.25773794 0.00000000 1.0 0.24992770 -0.24992770 0.00000000 1.0 0.24211746 -0.24211746 0.00000000 1.0 0.23430722 -0.23430722 0.00000000 1.0 0.22649698 -0.22649698 0.00000000 1.0 0.21868674 -0.21868674 0.00000000 1.0 0.21087650 -0.21087650 0.00000000 1.0 0.20306626 -0.20306626 0.00000000 1.0 0.19525602 -0.19525602 0.00000000 1.0 0.18744577 -0.18744577 0.00000000 1.0 0.17963553 -0.17963553 0.00000000 1.0 0.17182529 -0.17182529 0.00000000 1.0 0.16401505 -0.16401505 0.00000000 1.0 0.15620481 -0.15620481 0.00000000 1.0 0.14839457 -0.14839457 0.00000000 1.0 0.14058433 -0.14058433 0.00000000 1.0 0.13277409 -0.13277409 0.00000000 1.0 0.12496385 -0.12496385 0.00000000 1.0 0.11715361 -0.11715361 0.00000000 1.0 0.10934337 -0.10934337 0.00000000 1.0 0.10153313 -0.10153313 0.00000000 1.0 0.09372289 -0.09372289 0.00000000 1.0 0.08591265 -0.08591265 0.00000000 1.0 0.07810241 -0.07810241 0.00000000 1.0 0.07029217 -0.07029217 0.00000000 1.0 0.06248192 -0.06248192 0.00000000 1.0 0.05467168 -0.05467168 0.00000000 1.0 0.04686144 -0.04686144 0.00000000 1.0 0.03905120 -0.03905120 0.00000000 1.0 0.03124096 -0.03124096 0.00000000 1.0 0.02343072 -0.02343072 0.00000000 1.0 0.01562048 -0.01562048 0.00000000 1.0 0.00781024 -0.00781024 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.00000000 -0.00000000 1.0 0.02564103 0.00000000 -0.00000000 1.0 0.03846154 -0.00000000 0.00000000 1.0 0.05128205 0.00000000 -0.00000000 1.0 0.06410256 0.00000000 0.00000000 1.0 0.07692308 -0.00000000 0.00000000 1.0 0.08974359 0.00000000 0.00000000 1.0 0.10256410 0.00000000 -0.00000000 1.0 0.11538462 0.00000000 0.00000000 1.0 0.12820513 0.00000000 0.00000000 1.0 0.14102564 0.00000000 0.00000000 1.0 0.15384615 -0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17948718 0.00000000 0.00000000 1.0 0.19230769 0.00000000 0.00000000 1.0 0.20512821 0.00000000 -0.00000000 1.0 0.21794872 -0.00000000 -0.00000000 1.0 0.23076923 0.00000000 0.00000000 1.0 0.24358974 0.00000000 0.00000000 1.0 0.25641026 0.00000000 0.00000000 1.0 0.26923077 0.00000000 0.00000000 1.0 0.28205128 0.00000000 0.00000000 1.0 0.29487179 -0.00000000 0.00000000 1.0 0.30769231 -0.00000000 0.00000000 1.0 0.32051282 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34615385 0.00000000 0.00000000 1.0 0.35897436 0.00000000 0.00000000 1.0 0.37179487 0.00000000 0.00000000 1.0 0.38461538 0.00000000 0.00000000 1.0 0.39743590 0.00000000 -0.00000000 1.0 0.41025641 0.00000000 -0.00000000 1.0 0.42307692 -0.00000000 -0.00000000 1.0 0.43589744 -0.00000000 -0.00000000 1.0 0.44871795 0.00000000 0.00000000 1.0 0.46153846 0.00000000 0.00000000 1.0 0.47435897 0.00000000 0.00000000 1.0 0.48717949 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48837209 0.00000000 0.48837209 1.0 0.47674419 -0.00000000 0.47674419 1.0 0.46511628 0.00000000 0.46511628 1.0 0.45348837 0.00000000 0.45348837 1.0 0.44186047 0.00000000 0.44186047 1.0 0.43023256 0.00000000 0.43023256 1.0 0.41860465 0.00000000 0.41860465 1.0 0.40697674 0.00000000 0.40697674 1.0 0.39534884 -0.00000000 0.39534884 1.0 0.38372093 0.00000000 0.38372093 1.0 0.37209302 0.00000000 0.37209302 1.0 0.36046512 0.00000000 0.36046512 1.0 0.34883721 0.00000000 0.34883721 1.0 0.33720930 0.00000000 0.33720930 1.0 0.32558140 0.00000000 0.32558140 1.0 0.31395349 0.00000000 0.31395349 1.0 0.30232558 0.00000000 0.30232558 1.0 0.29069767 0.00000000 0.29069767 1.0 0.27906977 0.00000000 0.27906977 1.0 0.26744186 0.00000000 0.26744186 1.0 0.25581395 0.00000000 0.25581395 1.0 0.24418605 -0.00000000 0.24418605 1.0 0.23255814 0.00000000 0.23255814 1.0 0.22093023 0.00000000 0.22093023 1.0 0.20930233 -0.00000000 0.20930233 1.0 0.19767442 0.00000000 0.19767442 1.0 0.18604651 0.00000000 0.18604651 1.0 0.17441860 -0.00000000 0.17441860 1.0 0.16279070 0.00000000 0.16279070 1.0 0.15116279 0.00000000 0.15116279 1.0 0.13953488 -0.00000000 0.13953488 1.0 0.12790698 0.00000000 0.12790698 1.0 0.11627907 0.00000000 0.11627907 1.0 0.10465116 0.00000000 0.10465116 1.0 0.09302326 0.00000000 0.09302326 1.0 0.08139535 -0.00000000 0.08139535 1.0 0.06976744 0.00000000 0.06976744 1.0 0.05813953 -0.00000000 0.05813953 1.0 0.04651163 -0.00000000 0.04651163 1.0 0.03488372 0.00000000 0.03488372 1.0 0.02325581 -0.00000000 0.02325581 1.0 0.01162791 0.00000000 0.01162791 1.0 0.00000000 0.00000000 0.00000000 1.0