! Pwscf input file created with ciftopw.py ! Compound: B2Mo &control calculation = 'bands' prefix = 'B2Mo' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6081646179381028 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9121190397811469 celldm(5) = 0.9121190397811469 celldm(6) = 0.9121190397811469 nat = 6 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 325.00000000 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 Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 386 0.00000000 0.00000000 0.00000000 1.0 0.00819672 0.00000000 0.00000000 1.0 0.01639344 0.00000000 0.00000000 1.0 0.02459016 0.00000000 0.00000000 1.0 0.03278689 0.00000000 0.00000000 1.0 0.04098361 0.00000000 -0.00000000 1.0 0.04918033 0.00000000 0.00000000 1.0 0.05737705 0.00000000 0.00000000 1.0 0.06557377 0.00000000 0.00000000 1.0 0.07377049 0.00000000 0.00000000 1.0 0.08196721 0.00000000 -0.00000000 1.0 0.09016393 0.00000000 0.00000000 1.0 0.09836066 0.00000000 0.00000000 1.0 0.10655738 0.00000000 0.00000000 1.0 0.11475410 0.00000000 0.00000000 1.0 0.12295082 0.00000000 0.00000000 1.0 0.13114754 0.00000000 0.00000000 1.0 0.13934426 0.00000000 0.00000000 1.0 0.14754098 0.00000000 0.00000000 1.0 0.15573770 0.00000000 0.00000000 1.0 0.16393443 0.00000000 -0.00000000 1.0 0.17213115 0.00000000 0.00000000 1.0 0.18032787 0.00000000 0.00000000 1.0 0.18852459 0.00000000 0.00000000 1.0 0.19672131 0.00000000 0.00000000 1.0 0.20491803 0.00000000 0.00000000 1.0 0.21311475 0.00000000 0.00000000 1.0 0.22131148 0.00000000 0.00000000 1.0 0.22950820 0.00000000 0.00000000 1.0 0.23770492 0.00000000 0.00000000 1.0 0.24590164 0.00000000 0.00000000 1.0 0.25409836 0.00000000 0.00000000 1.0 0.26229508 0.00000000 0.00000000 1.0 0.27049180 0.00000000 0.00000000 1.0 0.27868852 0.00000000 0.00000000 1.0 0.28688525 0.00000000 0.00000000 1.0 0.29508197 0.00000000 0.00000000 1.0 0.30327869 0.00000000 0.00000000 1.0 0.31147541 0.00000000 0.00000000 1.0 0.31967213 0.00000000 -0.00000000 1.0 0.32786885 0.00000000 -0.00000000 1.0 0.33606557 0.00000000 -0.00000000 1.0 0.34426230 0.00000000 0.00000000 1.0 0.35245902 0.00000000 0.00000000 1.0 0.36065574 0.00000000 0.00000000 1.0 0.36885246 0.00000000 0.00000000 1.0 0.37704918 0.00000000 0.00000000 1.0 0.38524590 0.00000000 0.00000000 1.0 0.39344262 0.00000000 0.00000000 1.0 0.40163934 0.00000000 0.00000000 1.0 0.40983607 0.00000000 0.00000000 1.0 0.41803279 0.00000000 0.00000000 1.0 0.42622951 0.00000000 0.00000000 1.0 0.43442623 0.00000000 0.00000000 1.0 0.44262295 0.00000000 0.00000000 1.0 0.45081967 0.00000000 0.00000000 1.0 0.45901639 0.00000000 0.00000000 1.0 0.46721311 0.00000000 0.00000000 1.0 0.47540984 0.00000000 0.00000000 1.0 0.48360656 0.00000000 0.00000000 1.0 0.49180328 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00478484 -0.00478484 1.0 0.50000000 0.00956967 -0.00956967 1.0 0.50000000 0.01435451 -0.01435451 1.0 0.50000000 0.01913934 -0.01913934 1.0 0.50000000 0.02392418 -0.02392418 1.0 0.50000000 0.02870901 -0.02870901 1.0 0.50000000 0.03349385 -0.03349385 1.0 0.50000000 0.03827868 -0.03827868 1.0 0.50000000 0.04306352 -0.04306352 1.0 0.50000000 0.04784835 -0.04784835 1.0 0.50000000 0.05263319 -0.05263319 1.0 0.50000000 0.05741802 -0.05741802 1.0 0.50000000 0.06220286 -0.06220286 1.0 0.50000000 0.06698769 -0.06698769 1.0 0.50000000 0.07177253 -0.07177253 1.0 0.50000000 0.07655736 -0.07655736 1.0 0.50000000 0.08134220 -0.08134220 1.0 0.50000000 0.08612703 -0.08612703 1.0 0.50000000 0.09091187 -0.09091187 1.0 0.50000000 0.09569670 -0.09569670 1.0 0.50000000 0.10048154 -0.10048154 1.0 0.50000000 0.10526637 -0.10526637 1.0 0.50000000 0.11005121 -0.11005121 1.0 0.50000000 0.11483604 -0.11483604 1.0 0.50000000 0.11962088 -0.11962088 1.0 0.50000000 0.12440571 -0.12440571 1.0 0.50000000 0.12919055 -0.12919055 1.0 0.50000000 0.13397538 -0.13397538 1.0 0.50000000 0.13876022 -0.13876022 1.0 0.50000000 0.14354505 -0.14354505 1.0 0.50000000 0.14832989 -0.14832989 1.0 0.50000000 0.15311472 -0.15311472 1.0 0.50000000 0.15789956 -0.15789956 1.0 0.50000000 0.16268439 -0.16268439 1.0 0.50000000 0.16746923 -0.16746923 1.0 0.50000000 0.17225406 -0.17225406 1.0 0.50000000 0.17703890 -0.17703890 1.0 0.82296110 0.50000000 0.17703890 1.0 0.81821167 0.50000000 0.18178833 1.0 0.81346225 0.50000000 0.18653775 1.0 0.80871282 0.50000000 0.19128718 1.0 0.80396339 0.50000000 0.19603661 1.0 0.79921396 0.50000000 0.20078604 1.0 0.79446453 0.50000000 0.20553547 1.0 0.78971511 0.50000000 0.21028489 1.0 0.78496568 0.50000000 0.21503432 1.0 0.78021625 0.50000000 0.21978375 1.0 0.77546682 0.50000000 0.22453318 1.0 0.77071739 0.50000000 0.22928261 1.0 0.76596797 0.50000000 0.23403203 1.0 0.76121854 0.50000000 0.23878146 1.0 0.75646911 0.50000000 0.24353089 1.0 0.75171968 0.50000000 0.24828032 1.0 0.74697025 0.50000000 0.25302975 1.0 0.74222083 0.50000000 0.25777917 1.0 0.73747140 0.50000000 0.26252860 1.0 0.73272197 0.50000000 0.26727803 1.0 0.72797254 0.50000000 0.27202746 1.0 0.72322311 0.50000000 0.27677689 1.0 0.71847369 0.50000000 0.28152631 1.0 0.71372426 0.50000000 0.28627574 1.0 0.70897483 0.50000000 0.29102517 1.0 0.70422540 0.50000000 0.29577460 1.0 0.69947597 0.50000000 0.30052403 1.0 0.69472655 0.50000000 0.30527345 1.0 0.68997712 0.50000000 0.31002288 1.0 0.68522769 0.50000000 0.31477231 1.0 0.68047826 0.50000000 0.31952174 1.0 0.67572883 0.50000000 0.32427117 1.0 0.67097941 0.50000000 0.32902059 1.0 0.66622998 0.50000000 0.33377002 1.0 0.66148055 0.50000000 0.33851945 1.0 0.65673112 0.50000000 0.34326888 1.0 0.65198169 0.50000000 0.34801831 1.0 0.64723227 0.50000000 0.35276773 1.0 0.64248284 0.50000000 0.35751716 1.0 0.63773341 0.50000000 0.36226659 1.0 0.63298398 0.50000000 0.36701602 1.0 0.62823455 0.50000000 0.37176545 1.0 0.62348513 0.50000000 0.37651487 1.0 0.61873570 0.50000000 0.38126430 1.0 0.61398627 0.50000000 0.38601373 1.0 0.60923684 0.50000000 0.39076316 1.0 0.60448742 0.50000000 0.39551258 1.0 0.59973799 0.50000000 0.40026201 1.0 0.59498856 0.50000000 0.40501144 1.0 0.59023913 0.50000000 0.40976087 1.0 0.58548970 0.50000000 0.41451030 1.0 0.58074028 0.50000000 0.41925972 1.0 0.57599085 0.50000000 0.42400915 1.0 0.57124142 0.50000000 0.42875858 1.0 0.56649199 0.50000000 0.43350801 1.0 0.56174256 0.50000000 0.43825744 1.0 0.55699314 0.50000000 0.44300686 1.0 0.55224371 0.50000000 0.44775629 1.0 0.54749428 0.50000000 0.45250572 1.0 0.54274485 0.50000000 0.45725515 1.0 0.53799542 0.50000000 0.46200458 1.0 0.53324600 0.50000000 0.46675400 1.0 0.52849657 0.50000000 0.47150343 1.0 0.52374714 0.50000000 0.47625286 1.0 0.51899771 0.50000000 0.48100229 1.0 0.51424828 0.50000000 0.48575172 1.0 0.50949886 0.50000000 0.49050114 1.0 0.50474943 0.50000000 0.49525057 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47826087 0.47826087 0.47826087 1.0 0.45652174 0.45652174 0.45652174 1.0 0.43478261 0.43478261 0.43478261 1.0 0.41304348 0.41304348 0.41304348 1.0 0.39130435 0.39130435 0.39130435 1.0 0.36956522 0.36956522 0.36956522 1.0 0.34782609 0.34782609 0.34782609 1.0 0.32608696 0.32608696 0.32608696 1.0 0.30434783 0.30434783 0.30434783 1.0 0.28260870 0.28260870 0.28260870 1.0 0.26086957 0.26086957 0.26086957 1.0 0.23913043 0.23913043 0.23913043 1.0 0.21739130 0.21739130 0.21739130 1.0 0.19565217 0.19565217 0.19565217 1.0 0.17391304 0.17391304 0.17391304 1.0 0.15217391 0.15217391 0.15217391 1.0 0.13043478 0.13043478 0.13043478 1.0 0.10869565 0.10869565 0.10869565 1.0 0.08695652 0.08695652 0.08695652 1.0 0.06521739 0.06521739 0.06521739 1.0 0.04347826 0.04347826 0.04347826 1.0 0.02173913 0.02173913 0.02173913 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00476788 0.00000000 -0.00476788 1.0 0.00953576 0.00000000 -0.00953576 1.0 0.01430364 0.00000000 -0.01430364 1.0 0.01907152 0.00000000 -0.01907152 1.0 0.02383940 0.00000000 -0.02383940 1.0 0.02860728 0.00000000 -0.02860728 1.0 0.03337516 0.00000000 -0.03337516 1.0 0.03814304 0.00000000 -0.03814304 1.0 0.04291092 0.00000000 -0.04291092 1.0 0.04767880 0.00000000 -0.04767880 1.0 0.05244668 0.00000000 -0.05244668 1.0 0.05721455 0.00000000 -0.05721455 1.0 0.06198243 -0.00000000 -0.06198243 1.0 0.06675031 0.00000000 -0.06675031 1.0 0.07151819 0.00000000 -0.07151819 1.0 0.07628607 0.00000000 -0.07628607 1.0 0.08105395 0.00000000 -0.08105395 1.0 0.08582183 0.00000000 -0.08582183 1.0 0.09058971 0.00000000 -0.09058971 1.0 0.09535759 0.00000000 -0.09535759 1.0 0.10012547 0.00000000 -0.10012547 1.0 0.10489335 0.00000000 -0.10489335 1.0 0.10966123 0.00000000 -0.10966123 1.0 0.11442911 0.00000000 -0.11442911 1.0 0.11919699 0.00000000 -0.11919699 1.0 0.12396487 -0.00000000 -0.12396487 1.0 0.12873275 0.00000000 -0.12873275 1.0 0.13350063 0.00000000 -0.13350063 1.0 0.13826851 0.00000000 -0.13826851 1.0 0.14303639 0.00000000 -0.14303639 1.0 0.14780427 -0.00000000 -0.14780427 1.0 0.15257215 0.00000000 -0.15257215 1.0 0.15734003 0.00000000 -0.15734003 1.0 0.16210791 0.00000000 -0.16210791 1.0 0.16687578 -0.00000000 -0.16687578 1.0 0.17164366 0.00000000 -0.17164366 1.0 0.17641154 0.00000000 -0.17641154 1.0 0.18117942 0.00000000 -0.18117942 1.0 0.18594730 0.00000000 -0.18594730 1.0 0.19071518 0.00000000 -0.19071518 1.0 0.19548306 0.00000000 -0.19548306 1.0 0.20025094 0.00000000 -0.20025094 1.0 0.20501882 0.00000000 -0.20501882 1.0 0.20978670 0.00000000 -0.20978670 1.0 0.21455458 0.00000000 -0.21455458 1.0 0.21932246 0.00000000 -0.21932246 1.0 0.22409034 0.00000000 -0.22409034 1.0 0.22885822 0.00000000 -0.22885822 1.0 0.23362610 0.00000000 -0.23362610 1.0 0.23839398 0.00000000 -0.23839398 1.0 0.24316186 -0.00000000 -0.24316186 1.0 0.24792974 -0.00000000 -0.24792974 1.0 0.25269762 0.00000000 -0.25269762 1.0 0.25746550 0.00000000 -0.25746550 1.0 0.26223338 -0.00000000 -0.26223338 1.0 0.26700126 0.00000000 -0.26700126 1.0 0.27176914 0.00000000 -0.27176914 1.0 0.27653702 0.00000000 -0.27653702 1.0 0.28130489 0.00000000 -0.28130489 1.0 0.28607277 0.00000000 -0.28607277 1.0 0.29084065 0.00000000 -0.29084065 1.0 0.29560853 -0.00000000 -0.29560853 1.0 0.30037641 -0.00000000 -0.30037641 1.0 0.30514429 0.00000000 -0.30514429 1.0 0.30991217 0.00000000 -0.30991217 1.0 0.31468005 0.00000000 -0.31468005 1.0 0.31944793 -0.00000000 -0.31944793 1.0 0.32421581 0.00000000 -0.32421581 1.0 0.32898369 0.00000000 -0.32898369 1.0 0.33375157 -0.00000000 -0.33375157 1.0 0.33851945 0.00000000 -0.33851945 1.0 0.66148055 0.33851945 0.00000000 1.0 0.65673112 0.34326888 0.00000000 1.0 0.65198169 0.34801831 0.00000000 1.0 0.64723227 0.35276773 0.00000000 1.0 0.64248284 0.35751716 0.00000000 1.0 0.63773341 0.36226659 0.00000000 1.0 0.63298398 0.36701602 0.00000000 1.0 0.62823455 0.37176545 0.00000000 1.0 0.62348513 0.37651487 0.00000000 1.0 0.61873570 0.38126430 0.00000000 1.0 0.61398627 0.38601373 0.00000000 1.0 0.60923684 0.39076316 0.00000000 1.0 0.60448742 0.39551258 0.00000000 1.0 0.59973799 0.40026201 0.00000000 1.0 0.59498856 0.40501144 0.00000000 1.0 0.59023913 0.40976087 0.00000000 1.0 0.58548970 0.41451030 0.00000000 1.0 0.58074028 0.41925972 0.00000000 1.0 0.57599085 0.42400915 0.00000000 1.0 0.57124142 0.42875858 0.00000000 1.0 0.56649199 0.43350801 0.00000000 1.0 0.56174256 0.43825744 0.00000000 1.0 0.55699314 0.44300686 0.00000000 1.0 0.55224371 0.44775629 0.00000000 1.0 0.54749428 0.45250572 0.00000000 1.0 0.54274485 0.45725515 0.00000000 1.0 0.53799542 0.46200458 0.00000000 1.0 0.53324600 0.46675400 0.00000000 1.0 0.52849657 0.47150343 0.00000000 1.0 0.52374714 0.47625286 0.00000000 1.0 0.51899771 0.48100229 0.00000000 1.0 0.51424828 0.48575172 0.00000000 1.0 0.50949886 0.49050114 0.00000000 1.0 0.50474943 0.49525057 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.52018507 0.52018507 0.02212986 1.0 0.54037014 0.54037014 0.04425972 1.0 0.56055521 0.56055521 0.06638959 1.0 0.58074028 0.58074028 0.08851945 1.0 0.60092534 0.60092534 0.11064931 1.0 0.62111041 0.62111041 0.13277917 1.0 0.64129548 0.64129548 0.15490904 1.0 0.66148055 0.66148055 0.17703890 1.0 0.66148055 0.66148055 0.17703890 1.0 0.65874359 0.65874359 0.18251282 1.0 0.65600663 0.65600663 0.18798673 1.0 0.65326968 0.65326968 0.19346065 1.0 0.65053272 0.65053272 0.19893457 1.0 0.64779576 0.64779576 0.20440848 1.0 0.64505880 0.64505880 0.20988240 1.0 0.64232184 0.64232184 0.21535632 1.0 0.63958488 0.63958488 0.22083023 1.0 0.63684792 0.63684792 0.22630415 1.0 0.63411097 0.63411097 0.23177807 1.0 0.63137401 0.63137401 0.23725199 1.0 0.62863705 0.62863705 0.24272590 1.0 0.62590009 0.62590009 0.24819982 1.0 0.62316313 0.62316313 0.25367374 1.0 0.62042617 0.62042617 0.25914765 1.0 0.61768921 0.61768921 0.26462157 1.0 0.61495226 0.61495226 0.27009549 1.0 0.61221530 0.61221530 0.27556940 1.0 0.60947834 0.60947834 0.28104332 1.0 0.60674138 0.60674138 0.28651724 1.0 0.60400442 0.60400442 0.29199116 1.0 0.60126746 0.60126746 0.29746507 1.0 0.59853051 0.59853051 0.30293899 1.0 0.59579355 0.59579355 0.30841291 1.0 0.59305659 0.59305659 0.31388682 1.0 0.59031963 0.59031963 0.31936074 1.0 0.58758267 0.58758267 0.32483466 1.0 0.58484571 0.58484571 0.33030857 1.0 0.58210875 0.58210875 0.33578249 1.0 0.57937180 0.57937180 0.34125641 1.0 0.57663484 0.57663484 0.34673032 1.0 0.57389788 0.57389788 0.35220424 1.0 0.57116092 0.57116092 0.35767816 1.0 0.56842396 0.56842396 0.36315208 1.0 0.56568700 0.56568700 0.36862599 1.0 0.56295005 0.56295005 0.37409991 1.0 0.56021309 0.56021309 0.37957383 1.0 0.55747613 0.55747613 0.38504774 1.0 0.55473917 0.55473917 0.39052166 1.0 0.55200221 0.55200221 0.39599558 1.0 0.54926525 0.54926525 0.40146949 1.0 0.54652829 0.54652829 0.40694341 1.0 0.54379134 0.54379134 0.41241733 1.0 0.54105438 0.54105438 0.41789125 1.0 0.53831742 0.53831742 0.42336516 1.0 0.53558046 0.53558046 0.42883908 1.0 0.53284350 0.53284350 0.43431300 1.0 0.53010654 0.53010654 0.43978691 1.0 0.52736958 0.52736958 0.44526083 1.0 0.52463263 0.52463263 0.45073475 1.0 0.52189567 0.52189567 0.45620866 1.0 0.51915871 0.51915871 0.46168258 1.0 0.51642175 0.51642175 0.46715650 1.0 0.51368479 0.51368479 0.47263042 1.0 0.51094783 0.51094783 0.47810433 1.0 0.50821088 0.50821088 0.48357825 1.0 0.50547392 0.50547392 0.48905217 1.0 0.50273696 0.50273696 0.49452608 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.52018507 0.02115747 0.02115747 1.0 0.54037014 0.04231493 0.04231493 1.0 0.56055521 0.06347240 0.06347240 1.0 0.58074028 0.08462986 0.08462986 1.0 0.60092534 0.10578733 0.10578733 1.0 0.62111041 0.12694479 0.12694479 1.0 0.64129548 0.14810226 0.14810226 1.0 0.66148055 0.16925972 0.16925972 1.0 0.68166562 0.19041719 0.19041719 1.0 0.70185069 0.21157466 0.21157466 1.0 0.72203576 0.23273212 0.23273212 1.0 0.74222083 0.25388959 0.25388959 1.0 0.76240589 0.27504705 0.27504705 1.0 0.78259096 0.29620452 0.29620452 1.0 0.80277603 0.31736198 0.31736198 1.0 0.82296110 0.33851945 0.33851945 1.0