! Pwscf input file created with ciftopw.py ! Compound: Cd2Hg &control calculation = 'bands' prefix = 'Cd2Hg' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5043607523066864 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6973493943229947 celldm(5) = -0.6973493943229947 celldm(6) = 0.3946987886459897 nat = 3 ntyp = 2 ecutwfc = 43.00000000 ecutrho = 639.00000000 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 Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 381 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00877193 1.0 0.00000000 0.00000000 0.01754386 1.0 0.00000000 0.00000000 0.02631579 1.0 0.00000000 0.00000000 0.03508772 1.0 0.00000000 0.00000000 0.04385965 1.0 0.00000000 0.00000000 0.05263158 1.0 0.00000000 0.00000000 0.06140351 1.0 0.00000000 0.00000000 0.07017544 1.0 0.00000000 0.00000000 0.07894737 1.0 0.00000000 0.00000000 0.08771930 1.0 0.00000000 0.00000000 0.09649123 1.0 0.00000000 0.00000000 0.10526316 1.0 0.00000000 0.00000000 0.11403509 1.0 0.00000000 0.00000000 0.12280702 1.0 0.00000000 0.00000000 0.13157895 1.0 0.00000000 0.00000000 0.14035088 1.0 0.00000000 0.00000000 0.14912281 1.0 0.00000000 0.00000000 0.15789474 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.17543860 1.0 0.00000000 0.00000000 0.18421053 1.0 0.00000000 0.00000000 0.19298246 1.0 0.00000000 0.00000000 0.20175439 1.0 0.00000000 0.00000000 0.21052632 1.0 0.00000000 0.00000000 0.21929825 1.0 0.00000000 0.00000000 0.22807018 1.0 0.00000000 0.00000000 0.23684211 1.0 0.00000000 0.00000000 0.24561404 1.0 0.00000000 0.00000000 0.25438596 1.0 0.00000000 0.00000000 0.26315789 1.0 0.00000000 0.00000000 0.27192982 1.0 0.00000000 0.00000000 0.28070175 1.0 0.00000000 0.00000000 0.28947368 1.0 0.00000000 0.00000000 0.29824561 1.0 0.00000000 0.00000000 0.30701754 1.0 0.00000000 0.00000000 0.31578947 1.0 0.00000000 0.00000000 0.32456140 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.34210526 1.0 0.00000000 0.00000000 0.35087719 1.0 0.00000000 0.00000000 0.35964912 1.0 0.00000000 0.00000000 0.36842105 1.0 0.00000000 0.00000000 0.37719298 1.0 0.00000000 0.00000000 0.38596491 1.0 0.00000000 0.00000000 0.39473684 1.0 0.00000000 0.00000000 0.40350877 1.0 0.00000000 0.00000000 0.41228070 1.0 0.00000000 0.00000000 0.42105263 1.0 0.00000000 0.00000000 0.42982456 1.0 0.00000000 0.00000000 0.43859649 1.0 0.00000000 0.00000000 0.44736842 1.0 0.00000000 0.00000000 0.45614035 1.0 0.00000000 0.00000000 0.46491228 1.0 0.00000000 0.00000000 0.47368421 1.0 0.00000000 0.00000000 0.48245614 1.0 0.00000000 0.00000000 0.49122807 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00834618 0.00834618 0.50000000 1.0 -0.01669236 0.01669236 0.50000000 1.0 -0.02503854 0.02503854 0.50000000 1.0 -0.03338472 0.03338472 0.50000000 1.0 -0.04173090 0.04173090 0.50000000 1.0 -0.05007708 0.05007708 0.50000000 1.0 -0.05842326 0.05842326 0.50000000 1.0 -0.06676944 0.06676944 0.50000000 1.0 -0.07511562 0.07511562 0.50000000 1.0 -0.08346181 0.08346181 0.50000000 1.0 -0.09180799 0.09180799 0.50000000 1.0 -0.10015417 0.10015417 0.50000000 1.0 -0.10850035 0.10850035 0.50000000 1.0 -0.10850035 0.10850035 0.50000000 1.0 -0.11461753 0.11461753 0.49388282 1.0 -0.12073471 0.12073471 0.48776564 1.0 -0.12685189 0.12685189 0.48164845 1.0 -0.13296908 0.13296908 0.47553127 1.0 -0.13908626 0.13908626 0.46941409 1.0 -0.14520344 0.14520344 0.46329691 1.0 -0.15132062 0.15132062 0.45717973 1.0 -0.15743780 0.15743780 0.45106254 1.0 -0.16355499 0.16355499 0.44494536 1.0 -0.16967217 0.16967217 0.43882818 1.0 -0.17578935 0.17578935 0.43271100 1.0 -0.18190653 0.18190653 0.42659382 1.0 -0.18802371 0.18802371 0.42047663 1.0 -0.19414090 0.19414090 0.41435945 1.0 -0.20025808 0.20025808 0.40824227 1.0 -0.20637526 0.20637526 0.40212509 1.0 -0.21249244 0.21249244 0.39600790 1.0 -0.21860962 0.21860962 0.38989072 1.0 -0.22472681 0.22472681 0.38377354 1.0 -0.23084399 0.23084399 0.37765636 1.0 -0.23696117 0.23696117 0.37153918 1.0 -0.24307835 0.24307835 0.36542199 1.0 -0.24919553 0.24919553 0.35930481 1.0 -0.25531272 0.25531272 0.35318763 1.0 -0.26142990 0.26142990 0.34707045 1.0 -0.26754708 0.26754708 0.34095327 1.0 -0.27366426 0.27366426 0.33483608 1.0 -0.27978145 0.27978145 0.32871890 1.0 -0.28589863 0.28589863 0.32260172 1.0 -0.29201581 0.29201581 0.31648454 1.0 -0.29813299 0.29813299 0.31036736 1.0 -0.30425017 0.30425017 0.30425017 1.0 -0.30425017 0.30425017 0.30425017 1.0 -0.29804099 0.29804099 0.29804099 1.0 -0.29183180 0.29183180 0.29183180 1.0 -0.28562261 0.28562261 0.28562261 1.0 -0.27941342 0.27941342 0.27941342 1.0 -0.27320424 0.27320424 0.27320424 1.0 -0.26699505 0.26699505 0.26699505 1.0 -0.26078586 0.26078586 0.26078586 1.0 -0.25457668 0.25457668 0.25457668 1.0 -0.24836749 0.24836749 0.24836749 1.0 -0.24215830 0.24215830 0.24215830 1.0 -0.23594911 0.23594911 0.23594911 1.0 -0.22973993 0.22973993 0.22973993 1.0 -0.22353074 0.22353074 0.22353074 1.0 -0.21732155 0.21732155 0.21732155 1.0 -0.21111237 0.21111237 0.21111237 1.0 -0.20490318 0.20490318 0.20490318 1.0 -0.19869399 0.19869399 0.19869399 1.0 -0.19248480 0.19248480 0.19248480 1.0 -0.18627562 0.18627562 0.18627562 1.0 -0.18006643 0.18006643 0.18006643 1.0 -0.17385724 0.17385724 0.17385724 1.0 -0.16764805 0.16764805 0.16764805 1.0 -0.16143887 0.16143887 0.16143887 1.0 -0.15522968 0.15522968 0.15522968 1.0 -0.14902049 0.14902049 0.14902049 1.0 -0.14281131 0.14281131 0.14281131 1.0 -0.13660212 0.13660212 0.13660212 1.0 -0.13039293 0.13039293 0.13039293 1.0 -0.12418374 0.12418374 0.12418374 1.0 -0.11797456 0.11797456 0.11797456 1.0 -0.11176537 0.11176537 0.11176537 1.0 -0.10555618 0.10555618 0.10555618 1.0 -0.09934700 0.09934700 0.09934700 1.0 -0.09313781 0.09313781 0.09313781 1.0 -0.08692862 0.08692862 0.08692862 1.0 -0.08071943 0.08071943 0.08071943 1.0 -0.07451025 0.07451025 0.07451025 1.0 -0.06830106 0.06830106 0.06830106 1.0 -0.06209187 0.06209187 0.06209187 1.0 -0.05588268 0.05588268 0.05588268 1.0 -0.04967350 0.04967350 0.04967350 1.0 -0.04346431 0.04346431 0.04346431 1.0 -0.03725512 0.03725512 0.03725512 1.0 -0.03104594 0.03104594 0.03104594 1.0 -0.02483675 0.02483675 0.02483675 1.0 -0.01862756 0.01862756 0.01862756 1.0 -0.01241837 0.01241837 0.01241837 1.0 -0.00620919 0.00620919 0.00620919 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.01315789 -0.01315789 1.0 0.02631579 0.02631579 -0.02631579 1.0 0.03947368 0.03947368 -0.03947368 1.0 0.05263158 0.05263158 -0.05263158 1.0 0.06578947 0.06578947 -0.06578947 1.0 0.07894737 0.07894737 -0.07894737 1.0 0.09210526 0.09210526 -0.09210526 1.0 0.10526316 0.10526316 -0.10526316 1.0 0.11842105 0.11842105 -0.11842105 1.0 0.13157895 0.13157895 -0.13157895 1.0 0.14473684 0.14473684 -0.14473684 1.0 0.15789474 0.15789474 -0.15789474 1.0 0.17105263 0.17105263 -0.17105263 1.0 0.18421053 0.18421053 -0.18421053 1.0 0.19736842 0.19736842 -0.19736842 1.0 0.21052632 0.21052632 -0.21052632 1.0 0.22368421 0.22368421 -0.22368421 1.0 0.23684211 0.23684211 -0.23684211 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.26315789 0.26315789 -0.26315789 1.0 0.27631579 0.27631579 -0.27631579 1.0 0.28947368 0.28947368 -0.28947368 1.0 0.30263158 0.30263158 -0.30263158 1.0 0.31578947 0.31578947 -0.31578947 1.0 0.32894737 0.32894737 -0.32894737 1.0 0.34210526 0.34210526 -0.34210526 1.0 0.35526316 0.35526316 -0.35526316 1.0 0.36842105 0.36842105 -0.36842105 1.0 0.38157895 0.38157895 -0.38157895 1.0 0.39473684 0.39473684 -0.39473684 1.0 0.40789474 0.40789474 -0.40789474 1.0 0.42105263 0.42105263 -0.42105263 1.0 0.43421053 0.43421053 -0.43421053 1.0 0.44736842 0.44736842 -0.44736842 1.0 0.46052632 0.46052632 -0.46052632 1.0 0.47368421 0.47368421 -0.47368421 1.0 0.48684211 0.48684211 -0.48684211 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49388282 0.50611718 -0.49388282 1.0 0.48776564 0.51223436 -0.48776564 1.0 0.48164845 0.51835155 -0.48164845 1.0 0.47553127 0.52446873 -0.47553127 1.0 0.46941409 0.53058591 -0.46941409 1.0 0.46329691 0.53670309 -0.46329691 1.0 0.45717973 0.54282027 -0.45717973 1.0 0.45106254 0.54893746 -0.45106254 1.0 0.44494536 0.55505464 -0.44494536 1.0 0.43882818 0.56117182 -0.43882818 1.0 0.43271100 0.56728900 -0.43271100 1.0 0.42659382 0.57340618 -0.42659382 1.0 0.42047663 0.57952337 -0.42047663 1.0 0.41435945 0.58564055 -0.41435945 1.0 0.40824227 0.59175773 -0.40824227 1.0 0.40212509 0.59787491 -0.40212509 1.0 0.39600790 0.60399210 -0.39600790 1.0 0.38989072 0.61010928 -0.38989072 1.0 0.38377354 0.61622646 -0.38377354 1.0 0.37765636 0.62234364 -0.37765636 1.0 0.37153918 0.62846082 -0.37153918 1.0 0.36542199 0.63457801 -0.36542199 1.0 0.35930481 0.64069519 -0.35930481 1.0 0.35318763 0.64681237 -0.35318763 1.0 0.34707045 0.65292955 -0.34707045 1.0 0.34095327 0.65904673 -0.34095327 1.0 0.33483608 0.66516392 -0.33483608 1.0 0.32871890 0.67128110 -0.32871890 1.0 0.32260172 0.67739828 -0.32260172 1.0 0.31648454 0.68351546 -0.31648454 1.0 0.31036736 0.68963264 -0.31036736 1.0 0.30425017 0.69574983 -0.30425017 1.0 0.30425017 0.69574983 -0.30425017 1.0 0.28976207 0.68642841 -0.28976207 1.0 0.27527397 0.67710699 -0.27527397 1.0 0.26078586 0.66778557 -0.26078586 1.0 0.24629776 0.65846415 -0.24629776 1.0 0.23180966 0.64914272 -0.23180966 1.0 0.21732155 0.63982130 -0.21732155 1.0 0.20283345 0.63049988 -0.20283345 1.0 0.18834535 0.62117846 -0.18834535 1.0 0.17385724 0.61185704 -0.17385724 1.0 0.15936914 0.60253562 -0.15936914 1.0 0.14488104 0.59321420 -0.14488104 1.0 0.13039293 0.58389278 -0.13039293 1.0 0.11590483 0.57457136 -0.11590483 1.0 0.10141672 0.56524994 -0.10141672 1.0 0.08692862 0.55592852 -0.08692862 1.0 0.07244052 0.54660710 -0.07244052 1.0 0.05795241 0.53728568 -0.05795241 1.0 0.04346431 0.52796426 -0.04346431 1.0 0.02897621 0.51864284 -0.02897621 1.0 0.01448810 0.50932142 -0.01448810 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00609756 0.49390244 0.00609756 1.0 0.01219512 0.48780488 0.01219512 1.0 0.01829268 0.48170732 0.01829268 1.0 0.02439024 0.47560976 0.02439024 1.0 0.03048780 0.46951220 0.03048780 1.0 0.03658537 0.46341463 0.03658537 1.0 0.04268293 0.45731707 0.04268293 1.0 0.04878049 0.45121951 0.04878049 1.0 0.05487805 0.44512195 0.05487805 1.0 0.06097561 0.43902439 0.06097561 1.0 0.06707317 0.43292683 0.06707317 1.0 0.07317073 0.42682927 0.07317073 1.0 0.07926829 0.42073171 0.07926829 1.0 0.08536585 0.41463415 0.08536585 1.0 0.09146341 0.40853659 0.09146341 1.0 0.09756098 0.40243902 0.09756098 1.0 0.10365854 0.39634146 0.10365854 1.0 0.10975610 0.39024390 0.10975610 1.0 0.11585366 0.38414634 0.11585366 1.0 0.12195122 0.37804878 0.12195122 1.0 0.12804878 0.37195122 0.12804878 1.0 0.13414634 0.36585366 0.13414634 1.0 0.14024390 0.35975610 0.14024390 1.0 0.14634146 0.35365854 0.14634146 1.0 0.15243902 0.34756098 0.15243902 1.0 0.15853659 0.34146341 0.15853659 1.0 0.16463415 0.33536585 0.16463415 1.0 0.17073171 0.32926829 0.17073171 1.0 0.17682927 0.32317073 0.17682927 1.0 0.18292683 0.31707317 0.18292683 1.0 0.18902439 0.31097561 0.18902439 1.0 0.19512195 0.30487805 0.19512195 1.0 0.20121951 0.29878049 0.20121951 1.0 0.20731707 0.29268293 0.20731707 1.0 0.21341463 0.28658537 0.21341463 1.0 0.21951220 0.28048780 0.21951220 1.0 0.22560976 0.27439024 0.22560976 1.0 0.23170732 0.26829268 0.23170732 1.0 0.23780488 0.26219512 0.23780488 1.0 0.24390244 0.25609756 0.24390244 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26086957 0.26086957 0.23441303 1.0 0.27173913 0.27173913 0.21882606 1.0 0.28260870 0.28260870 0.20323909 1.0 0.29347826 0.29347826 0.18765211 1.0 0.30434783 0.30434783 0.17206514 1.0 0.31521739 0.31521739 0.15647817 1.0 0.32608696 0.32608696 0.14089120 1.0 0.33695652 0.33695652 0.12530423 1.0 0.34782609 0.34782609 0.10971726 1.0 0.35869565 0.35869565 0.09413028 1.0 0.36956522 0.36956522 0.07854331 1.0 0.38043478 0.38043478 0.06295634 1.0 0.39130435 0.39130435 0.04736937 1.0 0.40217391 0.40217391 0.03178240 1.0 0.41304348 0.41304348 0.01619543 1.0 0.42391304 0.42391304 0.00060845 1.0 0.43478261 0.43478261 -0.01497852 1.0 0.44565217 0.44565217 -0.03056549 1.0 0.45652174 0.45652174 -0.04615246 1.0 0.46739130 0.46739130 -0.06173943 1.0 0.47826087 0.47826087 -0.07732640 1.0 0.48913043 0.48913043 -0.09291338 1.0 0.50000000 0.50000000 -0.10850035 1.0 0.50000000 0.50000000 -0.10850035 1.0 0.50000000 0.50000000 -0.11720034 1.0 0.50000000 0.50000000 -0.12590033 1.0 0.50000000 0.50000000 -0.13460032 1.0 0.50000000 0.50000000 -0.14330032 1.0 0.50000000 0.50000000 -0.15200031 1.0 0.50000000 0.50000000 -0.16070030 1.0 0.50000000 0.50000000 -0.16940029 1.0 0.50000000 0.50000000 -0.17810029 1.0 0.50000000 0.50000000 -0.18680028 1.0 0.50000000 0.50000000 -0.19550027 1.0 0.50000000 0.50000000 -0.20420026 1.0 0.50000000 0.50000000 -0.21290025 1.0 0.50000000 0.50000000 -0.22160025 1.0 0.50000000 0.50000000 -0.23030024 1.0 0.50000000 0.50000000 -0.23900023 1.0 0.50000000 0.50000000 -0.24770022 1.0 0.50000000 0.50000000 -0.25640022 1.0 0.50000000 0.50000000 -0.26510021 1.0 0.50000000 0.50000000 -0.27380020 1.0 0.50000000 0.50000000 -0.28250019 1.0 0.50000000 0.50000000 -0.29120019 1.0 0.50000000 0.50000000 -0.29990018 1.0 0.50000000 0.50000000 -0.30860017 1.0 0.50000000 0.50000000 -0.31730016 1.0 0.50000000 0.50000000 -0.32600015 1.0 0.50000000 0.50000000 -0.33470015 1.0 0.50000000 0.50000000 -0.34340014 1.0 0.50000000 0.50000000 -0.35210013 1.0 0.50000000 0.50000000 -0.36080012 1.0 0.50000000 0.50000000 -0.36950012 1.0 0.50000000 0.50000000 -0.37820011 1.0 0.50000000 0.50000000 -0.38690010 1.0 0.50000000 0.50000000 -0.39560009 1.0 0.50000000 0.50000000 -0.40430008 1.0 0.50000000 0.50000000 -0.41300008 1.0 0.50000000 0.50000000 -0.42170007 1.0 0.50000000 0.50000000 -0.43040006 1.0 0.50000000 0.50000000 -0.43910005 1.0 0.50000000 0.50000000 -0.44780005 1.0 0.50000000 0.50000000 -0.45650004 1.0 0.50000000 0.50000000 -0.46520003 1.0 0.50000000 0.50000000 -0.47390002 1.0 0.50000000 0.50000000 -0.48260002 1.0 0.50000000 0.50000000 -0.49130001 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01315789 0.01315789 0.48684211 1.0 0.02631579 0.02631579 0.47368421 1.0 0.03947368 0.03947368 0.46052632 1.0 0.05263158 0.05263158 0.44736842 1.0 0.06578947 0.06578947 0.43421053 1.0 0.07894737 0.07894737 0.42105263 1.0 0.09210526 0.09210526 0.40789474 1.0 0.10526316 0.10526316 0.39473684 1.0 0.11842105 0.11842105 0.38157895 1.0 0.13157895 0.13157895 0.36842105 1.0 0.14473684 0.14473684 0.35526316 1.0 0.15789474 0.15789474 0.34210526 1.0 0.17105263 0.17105263 0.32894737 1.0 0.18421053 0.18421053 0.31578947 1.0 0.19736842 0.19736842 0.30263158 1.0 0.21052632 0.21052632 0.28947368 1.0 0.22368421 0.22368421 0.27631579 1.0 0.23684211 0.23684211 0.26315789 1.0 0.25000000 0.25000000 0.25000000 1.0