! Pwscf input file created with pymatgen.py ! Compound: Rb4CO4 &control calculation = 'bands' prefix = 'Rb4CO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7646789537015053 celldm(2) = 1.0000000000000000 celldm(3) = 1.2414890089123489 celldm(4) = 0.7090876177420304 celldm(5) = 0.7090876177420304 celldm(6) = 0.9045417944842025 nat = 9 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 327.00000000 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 396 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.01515152 -0.00000000 1.0 0.03030303 0.03030303 -0.00000000 1.0 0.04545455 0.04545455 -0.00000000 1.0 0.06060606 0.06060606 -0.00000000 1.0 0.07575758 0.07575758 -0.00000000 1.0 0.09090909 0.09090909 -0.00000000 1.0 0.10606061 0.10606061 0.00000000 1.0 0.12121212 0.12121212 -0.00000000 1.0 0.13636364 0.13636364 0.00000000 1.0 0.15151515 0.15151515 -0.00000000 1.0 0.16666667 0.16666667 -0.00000000 1.0 0.18181818 0.18181818 -0.00000000 1.0 0.19696970 0.19696970 -0.00000000 1.0 0.21212121 0.21212121 0.00000000 1.0 0.22727273 0.22727273 -0.00000000 1.0 0.24242424 0.24242424 -0.00000000 1.0 0.25757576 0.25757576 -0.00000000 1.0 0.27272727 0.27272727 0.00000000 1.0 0.28787879 0.28787879 -0.00000000 1.0 0.30303030 0.30303030 -0.00000000 1.0 0.31818182 0.31818182 -0.00000000 1.0 0.33333333 0.33333333 -0.00000000 1.0 0.34848485 0.34848485 -0.00000000 1.0 0.36363636 0.36363636 -0.00000000 1.0 0.37878788 0.37878788 -0.00000000 1.0 0.39393939 0.39393939 -0.00000000 1.0 0.40909091 0.40909091 -0.00000000 1.0 0.42424242 0.42424242 0.00000000 1.0 0.43939394 0.43939394 -0.00000000 1.0 0.45454545 0.45454545 -0.00000000 1.0 0.46969697 0.46969697 -0.00000000 1.0 0.48484848 0.48484848 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.51523766 0.51523766 0.02667850 1.0 0.53047533 0.53047533 0.05335700 1.0 0.54571299 0.54571299 0.08003550 1.0 0.54571299 0.54571299 0.08003550 1.0 0.54380829 0.54380829 0.09753402 1.0 0.54190358 0.54190358 0.11503254 1.0 0.53999887 0.53999887 0.13253106 1.0 0.53809416 0.53809416 0.15002958 1.0 0.53618945 0.53618945 0.16752810 1.0 0.53428475 0.53428475 0.18502662 1.0 0.53238004 0.53238004 0.20252514 1.0 0.53047533 0.53047533 0.22002367 1.0 0.52857062 0.52857062 0.23752219 1.0 0.52666591 0.52666591 0.25502071 1.0 0.52476121 0.52476121 0.27251923 1.0 0.52285650 0.52285650 0.29001775 1.0 0.52095179 0.52095179 0.30751627 1.0 0.51904708 0.51904708 0.32501479 1.0 0.51714237 0.51714237 0.34251331 1.0 0.51523766 0.51523766 0.36001183 1.0 0.51333296 0.51333296 0.37751035 1.0 0.51142825 0.51142825 0.39500887 1.0 0.50952354 0.50952354 0.41250740 1.0 0.50761883 0.50761883 0.43000592 1.0 0.50571412 0.50571412 0.44750444 1.0 0.50380942 0.50380942 0.46500296 1.0 0.50190471 0.50190471 0.48250148 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50497604 0.49502396 0.50000000 1.0 0.50995209 0.49004791 0.50000000 1.0 0.51492813 0.48507187 0.50000000 1.0 0.51990417 0.48009583 0.50000000 1.0 0.52488022 0.47511978 0.50000000 1.0 0.52985626 0.47014374 0.50000000 1.0 0.53483230 0.46516770 0.50000000 1.0 0.53980835 0.46019165 0.50000000 1.0 0.54478439 0.45521561 0.50000000 1.0 0.54976043 0.45023957 0.50000000 1.0 0.55473648 0.44526352 0.50000000 1.0 0.55971252 0.44028748 0.50000000 1.0 0.56468856 0.43531144 0.50000000 1.0 0.56966461 0.43033539 0.50000000 1.0 0.57464065 0.42535935 0.50000000 1.0 0.57961669 0.42038331 0.50000000 1.0 0.58459274 0.41540726 0.50000000 1.0 0.58956878 0.41043122 0.50000000 1.0 0.59454482 0.40545518 0.50000000 1.0 0.59952087 0.40047913 0.50000000 1.0 0.60449691 0.39550309 0.50000000 1.0 0.60947296 0.39052704 0.50000000 1.0 0.61444900 0.38555100 0.50000000 1.0 0.61942504 0.38057496 0.50000000 1.0 0.62440109 0.37559891 0.50000000 1.0 0.62937713 0.37062287 0.50000000 1.0 0.63435317 0.36564683 0.50000000 1.0 0.63932922 0.36067078 0.50000000 1.0 0.64430526 0.35569474 0.50000000 1.0 0.64928130 0.35071870 0.50000000 1.0 0.65425735 0.34574265 0.50000000 1.0 0.65923339 0.34076661 0.50000000 1.0 0.66420943 0.33579057 0.50000000 1.0 0.66918548 0.33081452 0.50000000 1.0 0.67416152 0.32583848 0.50000000 1.0 0.67913756 0.32086244 0.50000000 1.0 0.68411361 0.31588639 0.50000000 1.0 0.68908965 0.31091035 0.50000000 1.0 0.69406569 0.30593431 0.50000000 1.0 0.69904174 0.30095826 0.50000000 1.0 0.70401778 0.29598222 0.50000000 1.0 0.70899382 0.29100618 0.50000000 1.0 0.71396987 0.28603013 0.50000000 1.0 0.71894591 0.28105409 0.50000000 1.0 0.72392195 0.27607805 0.50000000 1.0 0.72889800 0.27110200 0.50000000 1.0 0.73387404 0.26612596 0.50000000 1.0 0.73885008 0.26114992 0.50000000 1.0 0.74382613 0.25617387 0.50000000 1.0 0.74880217 0.25119783 0.50000000 1.0 0.75377821 0.24622179 0.50000000 1.0 0.24622179 -0.24622179 0.50000000 1.0 0.24119685 -0.24119685 0.50000000 1.0 0.23617192 -0.23617192 0.50000000 1.0 0.23114698 -0.23114698 0.50000000 1.0 0.22612205 -0.22612205 0.50000000 1.0 0.22109711 -0.22109711 0.50000000 1.0 0.21607218 -0.21607218 0.50000000 1.0 0.21104724 -0.21104724 0.50000000 1.0 0.20602231 -0.20602231 0.50000000 1.0 0.20099738 -0.20099738 0.50000000 1.0 0.19597244 -0.19597244 0.50000000 1.0 0.19094751 -0.19094751 0.50000000 1.0 0.18592257 -0.18592257 0.50000000 1.0 0.18089764 -0.18089764 0.50000000 1.0 0.17587270 -0.17587270 0.50000000 1.0 0.17084777 -0.17084777 0.50000000 1.0 0.16582284 -0.16582284 0.50000000 1.0 0.16079790 -0.16079790 0.50000000 1.0 0.15577297 -0.15577297 0.50000000 1.0 0.15074803 -0.15074803 0.50000000 1.0 0.14572310 -0.14572310 0.50000000 1.0 0.14069816 -0.14069816 0.50000000 1.0 0.13567323 -0.13567323 0.50000000 1.0 0.13064829 -0.13064829 0.50000000 1.0 0.12562336 -0.12562336 0.50000000 1.0 0.12059843 -0.12059843 0.50000000 1.0 0.11557349 -0.11557349 0.50000000 1.0 0.11054856 -0.11054856 0.50000000 1.0 0.10552362 -0.10552362 0.50000000 1.0 0.10049869 -0.10049869 0.50000000 1.0 0.09547375 -0.09547375 0.50000000 1.0 0.09044882 -0.09044882 0.50000000 1.0 0.08542388 -0.08542388 0.50000000 1.0 0.08039895 -0.08039895 0.50000000 1.0 0.07537402 -0.07537402 0.50000000 1.0 0.07034908 -0.07034908 0.50000000 1.0 0.06532415 -0.06532415 0.50000000 1.0 0.06029921 -0.06029921 0.50000000 1.0 0.05527428 -0.05527428 0.50000000 1.0 0.05024934 -0.05024934 0.50000000 1.0 0.04522441 -0.04522441 0.50000000 1.0 0.04019948 -0.04019948 0.50000000 1.0 0.03517454 -0.03517454 0.50000000 1.0 0.03014961 -0.03014961 0.50000000 1.0 0.02512467 -0.02512467 0.50000000 1.0 0.02009974 -0.02009974 0.50000000 1.0 0.01507480 -0.01507480 0.50000000 1.0 0.01004987 -0.01004987 0.50000000 1.0 0.00502493 -0.00502493 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02163271 0.02163271 0.51999831 1.0 0.04326543 0.04326543 0.53999662 1.0 0.06489814 0.06489814 0.55999493 1.0 0.08653086 0.08653086 0.57999324 1.0 0.10816357 0.10816357 0.59999155 1.0 0.12979629 0.12979629 0.61998986 1.0 0.15142900 0.15142900 0.63998817 1.0 0.17306172 0.17306172 0.65998648 1.0 0.19469443 0.19469443 0.67998479 1.0 0.21632715 0.21632715 0.69998310 1.0 0.23795986 0.23795986 0.71998141 1.0 0.25959257 0.25959257 0.73997972 1.0 0.28122529 0.28122529 0.75997803 1.0 0.30285800 0.30285800 0.77997633 1.0 0.32449072 0.32449072 0.79997464 1.0 0.34612343 0.34612343 0.81997295 1.0 0.36775615 0.36775615 0.83997126 1.0 0.38938886 0.38938886 0.85996957 1.0 0.41102158 0.41102158 0.87996788 1.0 0.43265429 0.43265429 0.89996619 1.0 0.45428701 0.45428701 0.91996450 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50496561 0.49503439 -0.00000000 1.0 0.50993121 0.49006879 -0.00000000 1.0 0.51489682 0.48510318 -0.00000000 1.0 0.51986243 0.48013757 -0.00000000 1.0 0.52482803 0.47517197 -0.00000000 1.0 0.52979364 0.47020636 -0.00000000 1.0 0.53475925 0.46524075 -0.00000000 1.0 0.53972485 0.46027515 -0.00000000 1.0 0.54469046 0.45530954 -0.00000000 1.0 0.54965607 0.45034393 -0.00000000 1.0 0.55462168 0.44537832 -0.00000000 1.0 0.55958728 0.44041272 -0.00000000 1.0 0.56455289 0.43544711 -0.00000000 1.0 0.56951850 0.43048150 -0.00000000 1.0 0.57448410 0.42551590 -0.00000000 1.0 0.57944971 0.42055029 -0.00000000 1.0 0.58441532 0.41558468 -0.00000000 1.0 0.58938092 0.41061908 -0.00000000 1.0 0.59434653 0.40565347 -0.00000000 1.0 0.59931214 0.40068786 -0.00000000 1.0 0.60427774 0.39572226 -0.00000000 1.0 0.60924335 0.39075665 -0.00000000 1.0 0.61420896 0.38579104 -0.00000000 1.0 0.61917456 0.38082544 -0.00000000 1.0 0.62414017 0.37585983 -0.00000000 1.0 0.62910578 0.37089422 0.00000000 1.0 0.63407138 0.36592862 0.00000000 1.0 0.63903699 0.36096301 0.00000000 1.0 0.64400260 0.35599740 0.00000000 1.0 0.64896821 0.35103179 0.00000000 1.0 0.65393381 0.34606619 0.00000000 1.0 0.65889942 0.34110058 0.00000000 1.0 0.66386503 0.33613497 0.00000000 1.0 0.66883063 0.33116937 0.00000000 1.0 0.67379624 0.32620376 0.00000000 1.0 0.67876185 0.32123815 0.00000000 1.0 0.68372745 0.31627255 0.00000000 1.0 0.68869306 0.31130694 0.00000000 1.0 0.69365867 0.30634133 0.00000000 1.0 0.69862427 0.30137573 0.00000000 1.0 0.70358988 0.29641012 0.00000000 1.0 0.70855549 0.29144451 0.00000000 1.0 0.71352109 0.28647891 0.00000000 1.0 0.71848670 0.28151330 0.00000000 1.0 0.72345231 0.27654769 0.00000000 1.0 0.27654769 -0.27654769 0.00000000 1.0 0.27151955 -0.27151955 0.00000000 1.0 0.26649141 -0.26649141 0.00000000 1.0 0.26146327 -0.26146327 0.00000000 1.0 0.25643513 -0.25643513 0.00000000 1.0 0.25140699 -0.25140699 0.00000000 1.0 0.24637885 -0.24637885 0.00000000 1.0 0.24135071 -0.24135071 0.00000000 1.0 0.23632257 -0.23632257 0.00000000 1.0 0.23129443 -0.23129443 0.00000000 1.0 0.22626629 -0.22626629 0.00000000 1.0 0.22123815 -0.22123815 0.00000000 1.0 0.21621001 -0.21621001 0.00000000 1.0 0.21118187 -0.21118187 0.00000000 1.0 0.20615373 -0.20615373 0.00000000 1.0 0.20112559 -0.20112559 0.00000000 1.0 0.19609745 -0.19609745 0.00000000 1.0 0.19106931 -0.19106931 0.00000000 1.0 0.18604117 -0.18604117 0.00000000 1.0 0.18101303 -0.18101303 0.00000000 1.0 0.17598490 -0.17598490 0.00000000 1.0 0.17095676 -0.17095676 0.00000000 1.0 0.16592862 -0.16592862 0.00000000 1.0 0.16090048 -0.16090048 0.00000000 1.0 0.15587234 -0.15587234 0.00000000 1.0 0.15084420 -0.15084420 0.00000000 1.0 0.14581606 -0.14581606 0.00000000 1.0 0.14078792 -0.14078792 0.00000000 1.0 0.13575978 -0.13575978 0.00000000 1.0 0.13073164 -0.13073164 0.00000000 1.0 0.12570350 -0.12570350 0.00000000 1.0 0.12067536 -0.12067536 0.00000000 1.0 0.11564722 -0.11564722 0.00000000 1.0 0.11061908 -0.11061908 0.00000000 1.0 0.10559094 -0.10559094 0.00000000 1.0 0.10056280 -0.10056280 0.00000000 1.0 0.09553466 -0.09553466 0.00000000 1.0 0.09050652 -0.09050652 0.00000000 1.0 0.08547838 -0.08547838 0.00000000 1.0 0.08045024 -0.08045024 0.00000000 1.0 0.07542210 -0.07542210 0.00000000 1.0 0.07039396 -0.07039396 0.00000000 1.0 0.06536582 -0.06536582 0.00000000 1.0 0.06033768 -0.06033768 0.00000000 1.0 0.05530954 -0.05530954 0.00000000 1.0 0.05028140 -0.05028140 0.00000000 1.0 0.04525326 -0.04525326 0.00000000 1.0 0.04022512 -0.04022512 0.00000000 1.0 0.03519698 -0.03519698 0.00000000 1.0 0.03016884 -0.03016884 0.00000000 1.0 0.02514070 -0.02514070 0.00000000 1.0 0.02011256 -0.02011256 0.00000000 1.0 0.01508442 -0.01508442 0.00000000 1.0 0.01005628 -0.01005628 0.00000000 1.0 0.00502814 -0.00502814 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00961538 -0.00000000 -0.00000000 1.0 0.01923077 -0.00000000 -0.00000000 1.0 0.02884615 -0.00000000 -0.00000000 1.0 0.03846154 -0.00000000 -0.00000000 1.0 0.04807692 -0.00000000 -0.00000000 1.0 0.05769231 -0.00000000 -0.00000000 1.0 0.06730769 0.00000000 -0.00000000 1.0 0.07692308 -0.00000000 -0.00000000 1.0 0.08653846 -0.00000000 -0.00000000 1.0 0.09615385 -0.00000000 -0.00000000 1.0 0.10576923 0.00000000 -0.00000000 1.0 0.11538462 -0.00000000 -0.00000000 1.0 0.12500000 -0.00000000 0.00000000 1.0 0.13461538 0.00000000 -0.00000000 1.0 0.14423077 -0.00000000 -0.00000000 1.0 0.15384615 -0.00000000 -0.00000000 1.0 0.16346154 -0.00000000 -0.00000000 1.0 0.17307692 -0.00000000 -0.00000000 1.0 0.18269231 -0.00000000 -0.00000000 1.0 0.19230769 -0.00000000 -0.00000000 1.0 0.20192308 0.00000000 0.00000000 1.0 0.21153846 0.00000000 -0.00000000 1.0 0.22115385 -0.00000000 -0.00000000 1.0 0.23076923 -0.00000000 -0.00000000 1.0 0.24038462 0.00000000 0.00000000 1.0 0.25000000 -0.00000000 0.00000000 1.0 0.25961538 0.00000000 0.00000000 1.0 0.26923077 0.00000000 -0.00000000 1.0 0.27884615 0.00000000 -0.00000000 1.0 0.28846154 -0.00000000 -0.00000000 1.0 0.29807692 0.00000000 0.00000000 1.0 0.30769231 -0.00000000 -0.00000000 1.0 0.31730769 0.00000000 -0.00000000 1.0 0.32692308 -0.00000000 -0.00000000 1.0 0.33653846 0.00000000 -0.00000000 1.0 0.34615385 -0.00000000 -0.00000000 1.0 0.35576923 -0.00000000 -0.00000000 1.0 0.36538462 -0.00000000 -0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.38461538 -0.00000000 -0.00000000 1.0 0.39423077 0.00000000 0.00000000 1.0 0.40384615 0.00000000 0.00000000 1.0 0.41346154 -0.00000000 -0.00000000 1.0 0.42307692 0.00000000 -0.00000000 1.0 0.43269231 0.00000000 0.00000000 1.0 0.44230769 -0.00000000 -0.00000000 1.0 0.45192308 0.00000000 -0.00000000 1.0 0.46153846 -0.00000000 -0.00000000 1.0 0.47115385 -0.00000000 -0.00000000 1.0 0.48076923 0.00000000 0.00000000 1.0 0.49038462 -0.00000000 -0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.49056604 -0.00000000 0.49056604 1.0 0.48113208 -0.00000000 0.48113208 1.0 0.47169811 -0.00000000 0.47169811 1.0 0.46226415 0.00000000 0.46226415 1.0 0.45283019 -0.00000000 0.45283019 1.0 0.44339623 0.00000000 0.44339623 1.0 0.43396226 -0.00000000 0.43396226 1.0 0.42452830 0.00000000 0.42452830 1.0 0.41509434 -0.00000000 0.41509434 1.0 0.40566038 0.00000000 0.40566038 1.0 0.39622642 -0.00000000 0.39622642 1.0 0.38679245 -0.00000000 0.38679245 1.0 0.37735849 0.00000000 0.37735849 1.0 0.36792453 -0.00000000 0.36792453 1.0 0.35849057 -0.00000000 0.35849057 1.0 0.34905660 -0.00000000 0.34905660 1.0 0.33962264 -0.00000000 0.33962264 1.0 0.33018868 -0.00000000 0.33018868 1.0 0.32075472 -0.00000000 0.32075472 1.0 0.31132075 0.00000000 0.31132075 1.0 0.30188679 0.00000000 0.30188679 1.0 0.29245283 0.00000000 0.29245283 1.0 0.28301887 -0.00000000 0.28301887 1.0 0.27358491 -0.00000000 0.27358491 1.0 0.26415094 0.00000000 0.26415094 1.0 0.25471698 -0.00000000 0.25471698 1.0 0.24528302 -0.00000000 0.24528302 1.0 0.23584906 -0.00000000 0.23584906 1.0 0.22641509 -0.00000000 0.22641509 1.0 0.21698113 0.00000000 0.21698113 1.0 0.20754717 0.00000000 0.20754717 1.0 0.19811321 0.00000000 0.19811321 1.0 0.18867925 0.00000000 0.18867925 1.0 0.17924528 -0.00000000 0.17924528 1.0 0.16981132 -0.00000000 0.16981132 1.0 0.16037736 -0.00000000 0.16037736 1.0 0.15094340 0.00000000 0.15094340 1.0 0.14150943 0.00000000 0.14150943 1.0 0.13207547 -0.00000000 0.13207547 1.0 0.12264151 -0.00000000 0.12264151 1.0 0.11320755 -0.00000000 0.11320755 1.0 0.10377358 -0.00000000 0.10377358 1.0 0.09433962 0.00000000 0.09433962 1.0 0.08490566 0.00000000 0.08490566 1.0 0.07547170 0.00000000 0.07547170 1.0 0.06603774 0.00000000 0.06603774 1.0 0.05660377 0.00000000 0.05660377 1.0 0.04716981 -0.00000000 0.04716981 1.0 0.03773585 -0.00000000 0.03773585 1.0 0.02830189 0.00000000 0.02830189 1.0 0.01886792 0.00000000 0.01886792 1.0 0.00943396 0.00000000 0.00943396 1.0 0.00000000 0.00000000 0.00000000 1.0