! Pwscf input file created with ciftopw.py ! Compound: RbBiO2 &control calculation = 'bands' prefix = 'RbBiO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9932610435680882 celldm(2) = 1.0000000000000000 celldm(3) = 1.0281941805810073 celldm(4) = 0.3842633151350043 celldm(5) = 0.3842633151350043 celldm(6) = -0.0397149179132051 nat = 8 ntyp = 3 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 323 0.00000000 0.00000000 0.00000000 1.0 0.01202253 0.01202253 0.00475007 1.0 0.02404505 0.02404505 0.00950014 1.0 0.03606758 0.03606758 0.01425020 1.0 0.04809011 0.04809011 0.01900027 1.0 0.06011263 0.06011263 0.02375034 1.0 0.07213516 0.07213516 0.02850041 1.0 0.08415768 0.08415768 0.03325047 1.0 0.09618021 0.09618021 0.03800054 1.0 0.10820274 0.10820274 0.04275061 1.0 0.12022526 0.12022526 0.04750068 1.0 0.13224779 0.13224779 0.05225075 1.0 0.14427032 0.14427032 0.05700081 1.0 0.15629284 0.15629284 0.06175088 1.0 0.16831537 0.16831537 0.06650095 1.0 0.18033790 0.18033790 0.07125102 1.0 0.19236042 0.19236042 0.07600108 1.0 0.20438295 0.20438295 0.08075115 1.0 0.21640547 0.21640547 0.08550122 1.0 0.22842800 0.22842800 0.09025129 1.0 0.24045053 0.24045053 0.09500136 1.0 0.25247305 0.25247305 0.09975142 1.0 0.26449558 0.26449558 0.10450149 1.0 0.27651811 0.27651811 0.10925156 1.0 0.28854063 0.28854063 0.11400163 1.0 0.30056316 0.30056316 0.11875169 1.0 0.31258569 0.31258569 0.12350176 1.0 0.32460821 0.32460821 0.12825183 1.0 0.33663074 0.33663074 0.13300190 1.0 0.34865326 0.34865326 0.13775196 1.0 0.36067579 0.36067579 0.14250203 1.0 0.37269832 0.37269832 0.14725210 1.0 0.38472084 0.38472084 0.15200217 1.0 0.39674337 0.39674337 0.15675224 1.0 0.40876590 0.40876590 0.16150230 1.0 0.42078842 0.42078842 0.16625237 1.0 0.43281095 0.43281095 0.17100244 1.0 0.44483348 0.44483348 0.17575251 1.0 0.45685600 0.45685600 0.18050257 1.0 0.46887853 0.46887853 0.18525264 1.0 0.48090105 0.48090105 0.19000271 1.0 0.48090105 0.48090105 0.19000271 1.0 0.48780644 0.48780644 0.20847981 1.0 0.49471182 0.49471182 0.22695691 1.0 0.50161720 0.50161720 0.24543402 1.0 0.50852258 0.50852258 0.26391112 1.0 0.51542796 0.51542796 0.28238822 1.0 0.52233334 0.52233334 0.30086532 1.0 0.52923872 0.52923872 0.31934243 1.0 0.53614410 0.53614410 0.33781953 1.0 0.54304948 0.54304948 0.35629663 1.0 0.54995486 0.54995486 0.37477373 1.0 0.55686025 0.55686025 0.39325084 1.0 0.56376563 0.56376563 0.41172794 1.0 0.57067101 0.57067101 0.43020504 1.0 0.57757639 0.57757639 0.44868214 1.0 0.58448177 0.58448177 0.46715924 1.0 0.59138715 0.59138715 0.48563635 1.0 0.59829253 0.59829253 0.50411345 1.0 0.60519791 0.60519791 0.52259055 1.0 0.61210329 0.61210329 0.54106765 1.0 0.61900867 0.61900867 0.55954476 1.0 0.62591406 0.62591406 0.57802186 1.0 0.63281944 0.63281944 0.59649896 1.0 0.63972482 0.63972482 0.61497606 1.0 0.63972482 0.63972482 0.61497606 1.0 0.63090127 0.63090127 0.61914421 1.0 0.62207773 0.62207773 0.62331236 1.0 0.61325419 0.61325419 0.62748050 1.0 0.60443065 0.60443065 0.63164865 1.0 0.59560711 0.59560711 0.63581680 1.0 0.58678356 0.58678356 0.63998494 1.0 0.57796002 0.57796002 0.64415309 1.0 0.56913648 0.56913648 0.64832124 1.0 0.56031294 0.56031294 0.65248939 1.0 0.55148939 0.55148939 0.65665753 1.0 0.54266585 0.54266585 0.66082568 1.0 0.53384231 0.53384231 0.66499383 1.0 0.52501877 0.52501877 0.66916197 1.0 0.51619522 0.51619522 0.67333012 1.0 0.50737168 0.50737168 0.67749827 1.0 0.49854814 0.49854814 0.68166642 1.0 0.48972460 0.48972460 0.68583456 1.0 0.48090105 0.48090105 0.69000271 1.0 0.47207751 0.47207751 0.69417086 1.0 0.46325397 0.46325397 0.69833900 1.0 0.45443043 0.45443043 0.70250715 1.0 0.44560688 0.44560688 0.70667530 1.0 0.43678334 0.43678334 0.71084345 1.0 0.42795980 0.42795980 0.71501159 1.0 0.41913626 0.41913626 0.71917974 1.0 0.41031271 0.41031271 0.72334789 1.0 0.40148917 0.40148917 0.72751603 1.0 0.39266563 0.39266563 0.73168418 1.0 0.38384209 0.38384209 0.73585233 1.0 0.37501855 0.37501855 0.74002048 1.0 0.36619500 0.36619500 0.74418862 1.0 0.35737146 0.35737146 0.74835677 1.0 0.34854792 0.34854792 0.75252492 1.0 0.33972438 0.33972438 0.75669306 1.0 0.33090083 0.33090083 0.76086121 1.0 0.32207729 0.32207729 0.76502936 1.0 0.32207729 0.32207729 0.76502936 1.0 0.30968970 0.30968970 0.75483592 1.0 0.29730211 0.29730211 0.74464248 1.0 0.28491453 0.28491453 0.73444905 1.0 0.27252694 0.27252694 0.72425561 1.0 0.26013935 0.26013935 0.71406217 1.0 0.24775176 0.24775176 0.70386874 1.0 0.23536417 0.23536417 0.69367530 1.0 0.22297659 0.22297659 0.68348186 1.0 0.21058900 0.21058900 0.67328843 1.0 0.19820141 0.19820141 0.66309499 1.0 0.18581382 0.18581382 0.65290155 1.0 0.17342623 0.17342623 0.64270812 1.0 0.16103865 0.16103865 0.63251468 1.0 0.14865106 0.14865106 0.62232124 1.0 0.13626347 0.13626347 0.61212781 1.0 0.12387588 0.12387588 0.60193437 1.0 0.11148829 0.11148829 0.59174093 1.0 0.09910070 0.09910070 0.58154749 1.0 0.08671312 0.08671312 0.57135406 1.0 0.07432553 0.07432553 0.56116062 1.0 0.06193794 0.06193794 0.55096718 1.0 0.04955035 0.04955035 0.54077375 1.0 0.03716276 0.03716276 0.53058031 1.0 0.02477518 0.02477518 0.52038687 1.0 0.01238759 0.01238759 0.51019344 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01315789 -0.01315789 0.50000000 1.0 0.02631579 -0.02631579 0.50000000 1.0 0.03947368 -0.03947368 0.50000000 1.0 0.05263158 -0.05263158 0.50000000 1.0 0.06578947 -0.06578947 0.50000000 1.0 0.07894737 -0.07894737 0.50000000 1.0 0.09210526 -0.09210526 0.50000000 1.0 0.10526316 -0.10526316 0.50000000 1.0 0.11842105 -0.11842105 0.50000000 1.0 0.13157895 -0.13157895 0.50000000 1.0 0.14473684 -0.14473684 0.50000000 1.0 0.15789474 -0.15789474 0.50000000 1.0 0.17105263 -0.17105263 0.50000000 1.0 0.18421053 -0.18421053 0.50000000 1.0 0.19736842 -0.19736842 0.50000000 1.0 0.21052632 -0.21052632 0.50000000 1.0 0.22368421 -0.22368421 0.50000000 1.0 0.23684211 -0.23684211 0.50000000 1.0 0.25000000 -0.25000000 0.50000000 1.0 0.26315789 -0.26315789 0.50000000 1.0 0.27631579 -0.27631579 0.50000000 1.0 0.28947368 -0.28947368 0.50000000 1.0 0.30263158 -0.30263158 0.50000000 1.0 0.31578947 -0.31578947 0.50000000 1.0 0.32894737 -0.32894737 0.50000000 1.0 0.34210526 -0.34210526 0.50000000 1.0 0.35526316 -0.35526316 0.50000000 1.0 0.36842105 -0.36842105 0.50000000 1.0 0.38157895 -0.38157895 0.50000000 1.0 0.39473684 -0.39473684 0.50000000 1.0 0.40789474 -0.40789474 0.50000000 1.0 0.42105263 -0.42105263 0.50000000 1.0 0.43421053 -0.43421053 0.50000000 1.0 0.44736842 -0.44736842 0.50000000 1.0 0.46052632 -0.46052632 0.50000000 1.0 0.47368421 -0.47368421 0.50000000 1.0 0.48684211 -0.48684211 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.48729774 -0.51270226 0.48954763 1.0 0.47459549 -0.52540451 0.47909526 1.0 0.46189323 -0.53810677 0.46864289 1.0 0.44919098 -0.55080902 0.45819052 1.0 0.43648872 -0.56351128 0.44773815 1.0 0.42378646 -0.57621354 0.43728578 1.0 0.41108421 -0.58891579 0.42683341 1.0 0.39838195 -0.60161805 0.41638105 1.0 0.38567969 -0.61432031 0.40592868 1.0 0.37297744 -0.62702256 0.39547631 1.0 0.36027518 -0.63972482 0.38502394 1.0 0.67792271 -0.32207729 0.23497064 1.0 0.67101733 -0.32898267 0.21649354 1.0 0.66411195 -0.33588805 0.19801644 1.0 0.65720657 -0.34279343 0.17953934 1.0 0.65030119 -0.34969881 0.16106223 1.0 0.64339580 -0.35660420 0.14258513 1.0 0.63649042 -0.36350958 0.12410803 1.0 0.62958504 -0.37041496 0.10563093 1.0 0.62267966 -0.37732034 0.08715382 1.0 0.61577428 -0.38422572 0.06867672 1.0 0.60886890 -0.39113110 0.05019962 1.0 0.60196352 -0.39803648 0.03172252 1.0 0.59505814 -0.40494186 0.01324541 1.0 0.58815276 -0.41184724 -0.00523169 1.0 0.58124737 -0.41875263 -0.02370879 1.0 0.57434199 -0.42565801 -0.04218589 1.0 0.56743661 -0.43256339 -0.06066299 1.0 0.56053123 -0.43946877 -0.07914010 1.0 0.55362585 -0.44637415 -0.09761720 1.0 0.54672047 -0.45327953 -0.11609430 1.0 0.53981509 -0.46018491 -0.13457140 1.0 0.53290971 -0.46709029 -0.15304851 1.0 0.52600433 -0.47399567 -0.17152561 1.0 0.51909895 -0.48090105 -0.19000271 1.0 0.51909895 -0.48090105 -0.19000271 1.0 0.51773474 -0.48226526 -0.17643109 1.0 0.51637053 -0.48362947 -0.16285947 1.0 0.51500631 -0.48499369 -0.14928784 1.0 0.51364210 -0.48635790 -0.13571622 1.0 0.51227789 -0.48772211 -0.12214460 1.0 0.51091368 -0.48908632 -0.10857298 1.0 0.50954947 -0.49045053 -0.09500136 1.0 0.50818526 -0.49181474 -0.08142973 1.0 0.50682105 -0.49317895 -0.06785811 1.0 0.50545684 -0.49454316 -0.05428649 1.0 0.50409263 -0.49590737 -0.04071487 1.0 0.50272842 -0.49727158 -0.02714324 1.0 0.50136421 -0.49863579 -0.01357162 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.48684211 -0.48684211 -0.00000000 1.0 0.47368421 -0.47368421 -0.00000000 1.0 0.46052632 -0.46052632 -0.00000000 1.0 0.44736842 -0.44736842 -0.00000000 1.0 0.43421053 -0.43421053 -0.00000000 1.0 0.42105263 -0.42105263 -0.00000000 1.0 0.40789474 -0.40789474 -0.00000000 1.0 0.39473684 -0.39473684 -0.00000000 1.0 0.38157895 -0.38157895 -0.00000000 1.0 0.36842105 -0.36842105 -0.00000000 1.0 0.35526316 -0.35526316 -0.00000000 1.0 0.34210526 -0.34210526 -0.00000000 1.0 0.32894737 -0.32894737 -0.00000000 1.0 0.31578947 -0.31578947 -0.00000000 1.0 0.30263158 -0.30263158 -0.00000000 1.0 0.28947368 -0.28947368 -0.00000000 1.0 0.27631579 -0.27631579 -0.00000000 1.0 0.26315789 -0.26315789 -0.00000000 1.0 0.25000000 -0.25000000 -0.00000000 1.0 0.23684211 -0.23684211 -0.00000000 1.0 0.22368421 -0.22368421 -0.00000000 1.0 0.21052632 -0.21052632 -0.00000000 1.0 0.19736842 -0.19736842 -0.00000000 1.0 0.18421053 -0.18421053 -0.00000000 1.0 0.17105263 -0.17105263 -0.00000000 1.0 0.15789474 -0.15789474 -0.00000000 1.0 0.14473684 -0.14473684 -0.00000000 1.0 0.13157895 -0.13157895 -0.00000000 1.0 0.11842105 -0.11842105 -0.00000000 1.0 0.10526316 -0.10526316 -0.00000000 1.0 0.09210526 -0.09210526 -0.00000000 1.0 0.07894737 -0.07894737 -0.00000000 1.0 0.06578947 -0.06578947 -0.00000000 1.0 0.05263158 -0.05263158 -0.00000000 1.0 0.03947368 -0.03947368 -0.00000000 1.0 0.02631579 -0.02631579 -0.00000000 1.0 0.01315789 -0.01315789 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01666667 0.00000000 -0.00000000 1.0 0.03333333 0.00000000 -0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.06666667 0.00000000 -0.00000000 1.0 0.08333333 0.00000000 -0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11666667 0.00000000 -0.00000000 1.0 0.13333333 0.00000000 -0.00000000 1.0 0.15000000 0.00000000 -0.00000000 1.0 0.16666667 0.00000000 -0.00000000 1.0 0.18333333 0.00000000 -0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21666667 0.00000000 0.00000000 1.0 0.23333333 0.00000000 -0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26666667 0.00000000 -0.00000000 1.0 0.28333333 0.00000000 0.00000000 1.0 0.30000000 0.00000000 -0.00000000 1.0 0.31666667 0.00000000 -0.00000000 1.0 0.33333333 0.00000000 -0.00000000 1.0 0.35000000 0.00000000 -0.00000000 1.0 0.36666667 0.00000000 -0.00000000 1.0 0.38333333 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41666667 0.00000000 -0.00000000 1.0 0.43333333 0.00000000 0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.46666667 0.00000000 -0.00000000 1.0 0.48333333 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48484848 0.00000000 0.48484848 1.0 0.46969697 0.00000000 0.46969697 1.0 0.45454545 0.00000000 0.45454545 1.0 0.43939394 0.00000000 0.43939394 1.0 0.42424242 0.00000000 0.42424242 1.0 0.40909091 0.00000000 0.40909091 1.0 0.39393939 0.00000000 0.39393939 1.0 0.37878788 0.00000000 0.37878788 1.0 0.36363636 0.00000000 0.36363636 1.0 0.34848485 0.00000000 0.34848485 1.0 0.33333333 0.00000000 0.33333333 1.0 0.31818182 0.00000000 0.31818182 1.0 0.30303030 0.00000000 0.30303030 1.0 0.28787879 0.00000000 0.28787879 1.0 0.27272727 0.00000000 0.27272727 1.0 0.25757576 0.00000000 0.25757576 1.0 0.24242424 0.00000000 0.24242424 1.0 0.22727273 0.00000000 0.22727273 1.0 0.21212121 0.00000000 0.21212121 1.0 0.19696970 -0.00000000 0.19696970 1.0 0.18181818 0.00000000 0.18181818 1.0 0.16666667 0.00000000 0.16666667 1.0 0.15151515 -0.00000000 0.15151515 1.0 0.13636364 -0.00000000 0.13636364 1.0 0.12121212 0.00000000 0.12121212 1.0 0.10606061 0.00000000 0.10606061 1.0 0.09090909 0.00000000 0.09090909 1.0 0.07575758 0.00000000 0.07575758 1.0 0.06060606 0.00000000 0.06060606 1.0 0.04545455 0.00000000 0.04545455 1.0 0.03030303 -0.00000000 0.03030303 1.0 0.01515152 -0.00000000 0.01515152 1.0 0.00000000 0.00000000 0.00000000 1.0