! 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) = 8.2253803287609042 celldm(2) = 1.0000000000000000 celldm(3) = 1.4963640366291655 celldm(4) = 0.2190403448622148 celldm(5) = 0.2190403448622148 celldm(6) = 0.3443094864787568 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 0.50288452 0.50288452 0.01970544 1.0 0.50576903 0.50576903 0.03941089 1.0 0.50865355 0.50865355 0.05911633 1.0 0.51153807 0.51153807 0.07882177 1.0 0.51442258 0.51442258 0.09852722 1.0 0.51730710 0.51730710 0.11823266 1.0 0.52019162 0.52019162 0.13793810 1.0 0.52307613 0.52307613 0.15764354 1.0 0.52596065 0.52596065 0.17734899 1.0 0.52884517 0.52884517 0.19705443 1.0 0.53172968 0.53172968 0.21675987 1.0 0.53461420 0.53461420 0.23646532 1.0 0.53749872 0.53749872 0.25617076 1.0 0.54038323 0.54038323 0.27587620 1.0 0.54038323 0.54038323 0.27587620 1.0 0.53727683 0.53727683 0.29311650 1.0 0.53417043 0.53417043 0.31035679 1.0 0.53106403 0.53106403 0.32759708 1.0 0.52795762 0.52795762 0.34483737 1.0 0.52485122 0.52485122 0.36207766 1.0 0.52174482 0.52174482 0.37931796 1.0 0.51863842 0.51863842 0.39655825 1.0 0.51553201 0.51553201 0.41379854 1.0 0.51242561 0.51242561 0.43103883 1.0 0.50931921 0.50931921 0.44827912 1.0 0.50621281 0.50621281 0.46551942 1.0 0.50310640 0.50310640 0.48275971 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50785660 0.49214340 0.50000000 1.0 0.51571319 0.48428681 0.50000000 1.0 0.52356979 0.47643021 0.50000000 1.0 0.53142638 0.46857362 0.50000000 1.0 0.53928298 0.46071702 0.50000000 1.0 0.54713957 0.45286043 0.50000000 1.0 0.55499617 0.44500383 0.50000000 1.0 0.56285277 0.43714723 0.50000000 1.0 0.57070936 0.42929064 0.50000000 1.0 0.57856596 0.42143404 0.50000000 1.0 0.58642255 0.41357745 0.50000000 1.0 0.59427915 0.40572085 0.50000000 1.0 0.60213574 0.39786426 0.50000000 1.0 0.60999234 0.39000766 0.50000000 1.0 0.61784893 0.38215107 0.50000000 1.0 0.62570553 0.37429447 0.50000000 1.0 0.63356213 0.36643787 0.50000000 1.0 0.64141872 0.35858128 0.50000000 1.0 0.64927532 0.35072468 0.50000000 1.0 0.65713191 0.34286809 0.50000000 1.0 0.34286809 -0.34286809 0.50000000 1.0 0.33507563 -0.33507563 0.50000000 1.0 0.32728317 -0.32728317 0.50000000 1.0 0.31949072 -0.31949072 0.50000000 1.0 0.31169826 -0.31169826 0.50000000 1.0 0.30390580 -0.30390580 0.50000000 1.0 0.29611335 -0.29611335 0.50000000 1.0 0.28832089 -0.28832089 0.50000000 1.0 0.28052843 -0.28052843 0.50000000 1.0 0.27273598 -0.27273598 0.50000000 1.0 0.26494352 -0.26494352 0.50000000 1.0 0.25715107 -0.25715107 0.50000000 1.0 0.24935861 -0.24935861 0.50000000 1.0 0.24156615 -0.24156615 0.50000000 1.0 0.23377370 -0.23377370 0.50000000 1.0 0.22598124 -0.22598124 0.50000000 1.0 0.21818878 -0.21818878 0.50000000 1.0 0.21039633 -0.21039633 0.50000000 1.0 0.20260387 -0.20260387 0.50000000 1.0 0.19481141 -0.19481141 0.50000000 1.0 0.18701896 -0.18701896 0.50000000 1.0 0.17922650 -0.17922650 0.50000000 1.0 0.17143404 -0.17143404 0.50000000 1.0 0.16364159 -0.16364159 0.50000000 1.0 0.15584913 -0.15584913 0.50000000 1.0 0.14805667 -0.14805667 0.50000000 1.0 0.14026422 -0.14026422 0.50000000 1.0 0.13247176 -0.13247176 0.50000000 1.0 0.12467930 -0.12467930 0.50000000 1.0 0.11688685 -0.11688685 0.50000000 1.0 0.10909439 -0.10909439 0.50000000 1.0 0.10130193 -0.10130193 0.50000000 1.0 0.09350948 -0.09350948 0.50000000 1.0 0.08571702 -0.08571702 0.50000000 1.0 0.07792457 -0.07792457 0.50000000 1.0 0.07013211 -0.07013211 0.50000000 1.0 0.06233965 -0.06233965 0.50000000 1.0 0.05454720 -0.05454720 0.50000000 1.0 0.04675474 -0.04675474 0.50000000 1.0 0.03896228 -0.03896228 0.50000000 1.0 0.03116983 -0.03116983 0.50000000 1.0 0.02337737 -0.02337737 0.50000000 1.0 0.01558491 -0.01558491 0.50000000 1.0 0.00779246 -0.00779246 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01121017 0.01121017 0.50546643 1.0 0.02242033 0.02242033 0.51093287 1.0 0.03363050 0.03363050 0.51639930 1.0 0.04484066 0.04484066 0.52186574 1.0 0.05605083 0.05605083 0.52733217 1.0 0.06726099 0.06726099 0.53279860 1.0 0.07847116 0.07847116 0.53826504 1.0 0.08968132 0.08968132 0.54373147 1.0 0.10089149 0.10089149 0.54919791 1.0 0.11210165 0.11210165 0.55466434 1.0 0.12331182 0.12331182 0.56013077 1.0 0.13452198 0.13452198 0.56559721 1.0 0.14573215 0.14573215 0.57106364 1.0 0.15694231 0.15694231 0.57653008 1.0 0.16815248 0.16815248 0.58199651 1.0 0.17936264 0.17936264 0.58746295 1.0 0.19057281 0.19057281 0.59292938 1.0 0.20178297 0.20178297 0.59839581 1.0 0.21299314 0.21299314 0.60386225 1.0 0.22420330 0.22420330 0.60932868 1.0 0.23541347 0.23541347 0.61479512 1.0 0.24662363 0.24662363 0.62026155 1.0 0.25783380 0.25783380 0.62572798 1.0 0.26904396 0.26904396 0.63119442 1.0 0.28025413 0.28025413 0.63666085 1.0 0.29146429 0.29146429 0.64212729 1.0 0.30267446 0.30267446 0.64759372 1.0 0.31388462 0.31388462 0.65306015 1.0 0.32509479 0.32509479 0.65852659 1.0 0.33630495 0.33630495 0.66399302 1.0 0.34751512 0.34751512 0.66945946 1.0 0.35872528 0.35872528 0.67492589 1.0 0.36993545 0.36993545 0.68039232 1.0 0.38114561 0.38114561 0.68585876 1.0 0.39235578 0.39235578 0.69132519 1.0 0.40356594 0.40356594 0.69679163 1.0 0.41477611 0.41477611 0.70225806 1.0 0.42598627 0.42598627 0.70772449 1.0 0.43719644 0.43719644 0.71319093 1.0 0.44840660 0.44840660 0.71865736 1.0 0.45961677 0.45961677 0.72412380 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50791259 0.49208741 0.00000000 1.0 0.51582517 0.48417483 0.00000000 1.0 0.52373776 0.47626224 0.00000000 1.0 0.53165034 0.46834966 0.00000000 1.0 0.53956293 0.46043707 0.00000000 1.0 0.54747552 0.45252448 0.00000000 1.0 0.55538810 0.44461190 0.00000000 1.0 0.56330069 0.43669931 0.00000000 1.0 0.57121327 0.42878673 0.00000000 1.0 0.57912586 0.42087414 0.00000000 1.0 0.58703845 0.41296155 0.00000000 1.0 0.59495103 0.40504897 0.00000000 1.0 0.60286362 0.39713638 0.00000000 1.0 0.61077621 0.38922379 0.00000000 1.0 0.61868879 0.38131121 0.00000000 1.0 0.38131121 -0.38131121 0.00000000 1.0 0.37352935 -0.37352935 0.00000000 1.0 0.36574749 -0.36574749 0.00000000 1.0 0.35796562 -0.35796562 0.00000000 1.0 0.35018376 -0.35018376 0.00000000 1.0 0.34240190 -0.34240190 0.00000000 1.0 0.33462004 -0.33462004 0.00000000 1.0 0.32683818 -0.32683818 0.00000000 1.0 0.31905632 -0.31905632 0.00000000 1.0 0.31127446 -0.31127446 0.00000000 1.0 0.30349259 -0.30349259 0.00000000 1.0 0.29571073 -0.29571073 0.00000000 1.0 0.28792887 -0.28792887 0.00000000 1.0 0.28014701 -0.28014701 0.00000000 1.0 0.27236515 -0.27236515 0.00000000 1.0 0.26458329 -0.26458329 0.00000000 1.0 0.25680143 -0.25680143 0.00000000 1.0 0.24901956 -0.24901956 0.00000000 1.0 0.24123770 -0.24123770 0.00000000 1.0 0.23345584 -0.23345584 0.00000000 1.0 0.22567398 -0.22567398 0.00000000 1.0 0.21789212 -0.21789212 0.00000000 1.0 0.21011026 -0.21011026 0.00000000 1.0 0.20232840 -0.20232840 0.00000000 1.0 0.19454653 -0.19454653 0.00000000 1.0 0.18676467 -0.18676467 0.00000000 1.0 0.17898281 -0.17898281 0.00000000 1.0 0.17120095 -0.17120095 0.00000000 1.0 0.16341909 -0.16341909 0.00000000 1.0 0.15563723 -0.15563723 0.00000000 1.0 0.14785537 -0.14785537 0.00000000 1.0 0.14007351 -0.14007351 0.00000000 1.0 0.13229164 -0.13229164 0.00000000 1.0 0.12450978 -0.12450978 0.00000000 1.0 0.11672792 -0.11672792 0.00000000 1.0 0.10894606 -0.10894606 0.00000000 1.0 0.10116420 -0.10116420 0.00000000 1.0 0.09338234 -0.09338234 0.00000000 1.0 0.08560048 -0.08560048 0.00000000 1.0 0.07781861 -0.07781861 0.00000000 1.0 0.07003675 -0.07003675 0.00000000 1.0 0.06225489 -0.06225489 0.00000000 1.0 0.05447303 -0.05447303 0.00000000 1.0 0.04669117 -0.04669117 0.00000000 1.0 0.03890931 -0.03890931 0.00000000 1.0 0.03112745 -0.03112745 0.00000000 1.0 0.02334558 -0.02334558 0.00000000 1.0 0.01556372 -0.01556372 0.00000000 1.0 0.00778186 -0.00778186 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