! Pwscf input file created with ciftopw.py ! Compound: Rb(CO)3 &control calculation = 'bands' prefix = 'RbxCOx3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2229282198108020 celldm(2) = 1.0000000000000000 celldm(3) = 0.4997043741477550 celldm(4) = 0.1003701812559690 celldm(5) = 0.1003701812559690 celldm(6) = 0.3840030222013525 nat = 14 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-05 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 250 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.01923077 0.00000000 1.0 0.03846154 0.03846154 0.00000000 1.0 0.05769231 0.05769231 0.00000000 1.0 0.07692308 0.07692308 0.00000000 1.0 0.09615385 0.09615385 0.00000000 1.0 0.11538462 0.11538462 0.00000000 1.0 0.13461538 0.13461538 0.00000000 1.0 0.15384615 0.15384615 0.00000000 1.0 0.17307692 0.17307692 0.00000000 1.0 0.19230769 0.19230769 0.00000000 1.0 0.21153846 0.21153846 0.00000000 1.0 0.23076923 0.23076923 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26923077 0.26923077 0.00000000 1.0 0.28846154 0.28846154 0.00000000 1.0 0.30769231 0.30769231 0.00000000 1.0 0.32692308 0.32692308 0.00000000 1.0 0.34615385 0.34615385 0.00000000 1.0 0.36538462 0.36538462 0.00000000 1.0 0.38461538 0.38461538 0.00000000 1.0 0.40384615 0.40384615 0.00000000 1.0 0.42307692 0.42307692 0.00000000 1.0 0.44230769 0.44230769 0.00000000 1.0 0.46153846 0.46153846 0.00000000 1.0 0.48076923 0.48076923 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50236317 0.50236317 0.01176529 1.0 0.50472633 0.50472633 0.02353059 1.0 0.50708950 0.50708950 0.03529588 1.0 0.50945267 0.50945267 0.04706118 1.0 0.51181583 0.51181583 0.05882647 1.0 0.51417900 0.51417900 0.07059177 1.0 0.51654217 0.51654217 0.08235706 1.0 0.51890533 0.51890533 0.09412236 1.0 0.52126850 0.52126850 0.10588765 1.0 0.52363167 0.52363167 0.11765295 1.0 0.52599483 0.52599483 0.12941824 1.0 0.52835800 0.52835800 0.14118354 1.0 0.53072117 0.53072117 0.15294883 1.0 0.53308433 0.53308433 0.16471413 1.0 0.53544750 0.53544750 0.17647942 1.0 0.53781067 0.53781067 0.18824472 1.0 0.54017384 0.54017384 0.20001001 1.0 0.54253700 0.54253700 0.21177531 1.0 0.54490017 0.54490017 0.22354060 1.0 0.54726334 0.54726334 0.23530590 1.0 0.54962650 0.54962650 0.24707119 1.0 0.55198967 0.55198967 0.25883649 1.0 0.55435284 0.55435284 0.27060178 1.0 0.55671600 0.55671600 0.28236708 1.0 0.55907917 0.55907917 0.29413237 1.0 0.56144234 0.56144234 0.30589766 1.0 0.56380550 0.56380550 0.31766296 1.0 0.56616867 0.56616867 0.32942825 1.0 0.56853184 0.56853184 0.34119355 1.0 0.57089500 0.57089500 0.35295884 1.0 0.57325817 0.57325817 0.36472414 1.0 0.57562134 0.57562134 0.37648943 1.0 0.57798450 0.57798450 0.38825473 1.0 0.58034767 0.58034767 0.40002002 1.0 0.58271084 0.58271084 0.41178532 1.0 0.58507400 0.58507400 0.42355061 1.0 0.58743717 0.58743717 0.43531591 1.0 0.58980034 0.58980034 0.44708120 1.0 0.59216350 0.59216350 0.45884650 1.0 0.59452667 0.59452667 0.47061179 1.0 0.59452667 0.59452667 0.47061179 1.0 0.57877223 0.57877223 0.47550983 1.0 0.56301778 0.56301778 0.48040786 1.0 0.54726334 0.54726334 0.48530590 1.0 0.53150889 0.53150889 0.49020393 1.0 0.51575445 0.51575445 0.49510197 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51303180 0.48696820 0.50000000 1.0 0.52606360 0.47393640 0.50000000 1.0 0.53909540 0.46090460 0.50000000 1.0 0.55212720 0.44787280 0.50000000 1.0 0.56515900 0.43484100 0.50000000 1.0 0.57819080 0.42180920 0.50000000 1.0 0.59122260 0.40877740 0.50000000 1.0 0.60425440 0.39574560 0.50000000 1.0 0.61728620 0.38271380 0.50000000 1.0 0.63031800 0.36968200 0.50000000 1.0 0.64334979 0.35665021 0.50000000 1.0 0.65638159 0.34361841 0.50000000 1.0 0.66941339 0.33058661 0.50000000 1.0 0.68244519 0.31755481 0.50000000 1.0 0.31755481 -0.31755481 0.50000000 1.0 0.30432336 -0.30432336 0.50000000 1.0 0.29109191 -0.29109191 0.50000000 1.0 0.27786046 -0.27786046 0.50000000 1.0 0.26462901 -0.26462901 0.50000000 1.0 0.25139756 -0.25139756 0.50000000 1.0 0.23816610 -0.23816610 0.50000000 1.0 0.22493465 -0.22493465 0.50000000 1.0 0.21170320 -0.21170320 0.50000000 1.0 0.19847175 -0.19847175 0.50000000 1.0 0.18524030 -0.18524030 0.50000000 1.0 0.17200885 -0.17200885 0.50000000 1.0 0.15877740 -0.15877740 0.50000000 1.0 0.14554595 -0.14554595 0.50000000 1.0 0.13231450 -0.13231450 0.50000000 1.0 0.11908305 -0.11908305 0.50000000 1.0 0.10585160 -0.10585160 0.50000000 1.0 0.09262015 -0.09262015 0.50000000 1.0 0.07938870 -0.07938870 0.50000000 1.0 0.06615725 -0.06615725 0.50000000 1.0 0.05292580 -0.05292580 0.50000000 1.0 0.03969435 -0.03969435 0.50000000 1.0 0.02646290 -0.02646290 0.50000000 1.0 0.01323145 -0.01323145 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01930825 0.01930825 0.50139944 1.0 0.03861651 0.03861651 0.50279888 1.0 0.05792476 0.05792476 0.50419832 1.0 0.07723302 0.07723302 0.50559775 1.0 0.09654127 0.09654127 0.50699719 1.0 0.11584952 0.11584952 0.50839663 1.0 0.13515778 0.13515778 0.50979607 1.0 0.15446603 0.15446603 0.51119551 1.0 0.17377428 0.17377428 0.51259495 1.0 0.19308254 0.19308254 0.51399438 1.0 0.21239079 0.21239079 0.51539382 1.0 0.23169905 0.23169905 0.51679326 1.0 0.25100730 0.25100730 0.51819270 1.0 0.27031555 0.27031555 0.51959214 1.0 0.28962381 0.28962381 0.52099158 1.0 0.30893206 0.30893206 0.52239102 1.0 0.32824031 0.32824031 0.52379045 1.0 0.34754857 0.34754857 0.52518989 1.0 0.36685682 0.36685682 0.52658933 1.0 0.38616508 0.38616508 0.52798877 1.0 0.40547333 0.40547333 0.52938821 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51246230 0.48753770 0.00000000 1.0 0.52492460 0.47507540 0.00000000 1.0 0.53738690 0.46261310 0.00000000 1.0 0.54984920 0.45015080 0.00000000 1.0 0.56231150 0.43768850 0.00000000 1.0 0.57477380 0.42522620 0.00000000 1.0 0.58723610 0.41276390 0.00000000 1.0 0.59969840 0.40030160 0.00000000 1.0 0.61216070 0.38783930 0.00000000 1.0 0.62462300 0.37537700 0.00000000 1.0 0.63708530 0.36291470 0.00000000 1.0 0.36291470 -0.36291470 -0.00000000 1.0 0.34995346 -0.34995346 -0.00000000 1.0 0.33699222 -0.33699222 -0.00000000 1.0 0.32403098 -0.32403098 -0.00000000 1.0 0.31106974 -0.31106974 -0.00000000 1.0 0.29810851 -0.29810851 -0.00000000 1.0 0.28514727 -0.28514727 -0.00000000 1.0 0.27218603 -0.27218603 -0.00000000 1.0 0.25922479 -0.25922479 -0.00000000 1.0 0.24626355 -0.24626355 -0.00000000 1.0 0.23330231 -0.23330231 -0.00000000 1.0 0.22034107 -0.22034107 -0.00000000 1.0 0.20737983 -0.20737983 -0.00000000 1.0 0.19441859 -0.19441859 -0.00000000 1.0 0.18145735 -0.18145735 -0.00000000 1.0 0.16849611 -0.16849611 -0.00000000 1.0 0.15553487 -0.15553487 -0.00000000 1.0 0.14257363 -0.14257363 -0.00000000 1.0 0.12961239 -0.12961239 -0.00000000 1.0 0.11665115 -0.11665115 -0.00000000 1.0 0.10368991 -0.10368991 -0.00000000 1.0 0.09072868 -0.09072868 -0.00000000 1.0 0.07776744 -0.07776744 -0.00000000 1.0 0.06480620 -0.06480620 -0.00000000 1.0 0.05184496 -0.05184496 -0.00000000 1.0 0.03888372 -0.03888372 -0.00000000 1.0 0.02592248 -0.02592248 -0.00000000 1.0 0.01296124 -0.01296124 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.00000000 0.00000000 1.0 0.04347826 0.00000000 0.00000000 1.0 0.06521739 0.00000000 0.00000000 1.0 0.08695652 0.00000000 0.00000000 1.0 0.10869565 0.00000000 0.00000000 1.0 0.13043478 0.00000000 0.00000000 1.0 0.15217391 0.00000000 -0.00000000 1.0 0.17391304 0.00000000 0.00000000 1.0 0.19565217 0.00000000 -0.00000000 1.0 0.21739130 0.00000000 0.00000000 1.0 0.23913043 0.00000000 0.00000000 1.0 0.26086957 0.00000000 0.00000000 1.0 0.28260870 0.00000000 0.00000000 1.0 0.30434783 0.00000000 -0.00000000 1.0 0.32608696 0.00000000 0.00000000 1.0 0.34782609 0.00000000 0.00000000 1.0 0.36956522 0.00000000 -0.00000000 1.0 0.39130435 0.00000000 -0.00000000 1.0 0.41304348 0.00000000 0.00000000 1.0 0.43478261 0.00000000 0.00000000 1.0 0.45652174 0.00000000 0.00000000 1.0 0.47826087 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48936170 0.00000000 0.48936170 1.0 0.47872340 0.00000000 0.47872340 1.0 0.46808511 0.00000000 0.46808511 1.0 0.45744681 0.00000000 0.45744681 1.0 0.44680851 0.00000000 0.44680851 1.0 0.43617021 0.00000000 0.43617021 1.0 0.42553191 0.00000000 0.42553191 1.0 0.41489362 0.00000000 0.41489362 1.0 0.40425532 0.00000000 0.40425532 1.0 0.39361702 0.00000000 0.39361702 1.0 0.38297872 0.00000000 0.38297872 1.0 0.37234043 0.00000000 0.37234043 1.0 0.36170213 0.00000000 0.36170213 1.0 0.35106383 0.00000000 0.35106383 1.0 0.34042553 0.00000000 0.34042553 1.0 0.32978723 0.00000000 0.32978723 1.0 0.31914894 0.00000000 0.31914894 1.0 0.30851064 0.00000000 0.30851064 1.0 0.29787234 0.00000000 0.29787234 1.0 0.28723404 0.00000000 0.28723404 1.0 0.27659574 0.00000000 0.27659574 1.0 0.26595745 0.00000000 0.26595745 1.0 0.25531915 0.00000000 0.25531915 1.0 0.24468085 0.00000000 0.24468085 1.0 0.23404255 0.00000000 0.23404255 1.0 0.22340426 0.00000000 0.22340426 1.0 0.21276596 0.00000000 0.21276596 1.0 0.20212766 0.00000000 0.20212766 1.0 0.19148936 -0.00000000 0.19148936 1.0 0.18085106 0.00000000 0.18085106 1.0 0.17021277 0.00000000 0.17021277 1.0 0.15957447 0.00000000 0.15957447 1.0 0.14893617 0.00000000 0.14893617 1.0 0.13829787 0.00000000 0.13829787 1.0 0.12765957 0.00000000 0.12765957 1.0 0.11702128 0.00000000 0.11702128 1.0 0.10638298 -0.00000000 0.10638298 1.0 0.09574468 0.00000000 0.09574468 1.0 0.08510638 0.00000000 0.08510638 1.0 0.07446809 0.00000000 0.07446809 1.0 0.06382979 0.00000000 0.06382979 1.0 0.05319149 0.00000000 0.05319149 1.0 0.04255319 0.00000000 0.04255319 1.0 0.03191489 -0.00000000 0.03191489 1.0 0.02127660 -0.00000000 0.02127660 1.0 0.01063830 0.00000000 0.01063830 1.0 0.00000000 0.00000000 0.00000000 1.0