! Pwscf input file created with ciftopw.py ! Compound: RuO4 &control calculation = 'bands' prefix = 'RuO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7214498744031950 celldm(2) = 1.0000000000000000 celldm(3) = 1.6433498827238218 celldm(4) = 0.4079178579839789 celldm(5) = 0.4079178579839789 celldm(6) = 0.6347760404883739 nat = 10 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 330 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.01315789 0.00000000 1.0 0.02631579 0.02631579 0.00000000 1.0 0.03947368 0.03947368 -0.00000000 1.0 0.05263158 0.05263158 0.00000000 1.0 0.06578947 0.06578947 -0.00000000 1.0 0.07894737 0.07894737 -0.00000000 1.0 0.09210526 0.09210526 0.00000000 1.0 0.10526316 0.10526316 0.00000000 1.0 0.11842105 0.11842105 0.00000000 1.0 0.13157895 0.13157895 -0.00000000 1.0 0.14473684 0.14473684 0.00000000 1.0 0.15789474 0.15789474 -0.00000000 1.0 0.17105263 0.17105263 0.00000000 1.0 0.18421053 0.18421053 0.00000000 1.0 0.19736842 0.19736842 0.00000000 1.0 0.21052632 0.21052632 0.00000000 1.0 0.22368421 0.22368421 -0.00000000 1.0 0.23684211 0.23684211 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26315789 0.26315789 -0.00000000 1.0 0.27631579 0.27631579 0.00000000 1.0 0.28947368 0.28947368 0.00000000 1.0 0.30263158 0.30263158 -0.00000000 1.0 0.31578947 0.31578947 -0.00000000 1.0 0.32894737 0.32894737 0.00000000 1.0 0.34210526 0.34210526 0.00000000 1.0 0.35526316 0.35526316 0.00000000 1.0 0.36842105 0.36842105 0.00000000 1.0 0.38157895 0.38157895 0.00000000 1.0 0.39473684 0.39473684 0.00000000 1.0 0.40789474 0.40789474 -0.00000000 1.0 0.42105263 0.42105263 0.00000000 1.0 0.43421053 0.43421053 0.00000000 1.0 0.44736842 0.44736842 -0.00000000 1.0 0.46052632 0.46052632 0.00000000 1.0 0.47368421 0.47368421 0.00000000 1.0 0.48684211 0.48684211 -0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50560650 0.50560650 0.02258653 1.0 0.51121301 0.51121301 0.04517305 1.0 0.51681951 0.51681951 0.06775958 1.0 0.52242601 0.52242601 0.09034610 1.0 0.52803252 0.52803252 0.11293263 1.0 0.52803252 0.52803252 0.11293263 1.0 0.52647516 0.52647516 0.13443637 1.0 0.52491779 0.52491779 0.15594011 1.0 0.52336043 0.52336043 0.17744386 1.0 0.52180307 0.52180307 0.19894760 1.0 0.52024571 0.52024571 0.22045134 1.0 0.51868835 0.51868835 0.24195508 1.0 0.51713098 0.51713098 0.26345883 1.0 0.51557362 0.51557362 0.28496257 1.0 0.51401626 0.51401626 0.30646631 1.0 0.51245890 0.51245890 0.32797006 1.0 0.51090153 0.51090153 0.34947380 1.0 0.50934417 0.50934417 0.37097754 1.0 0.50778681 0.50778681 0.39248129 1.0 0.50622945 0.50622945 0.41398503 1.0 0.50467209 0.50467209 0.43548877 1.0 0.50311472 0.50311472 0.45699251 1.0 0.50155736 0.50155736 0.47849626 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50692537 0.49307463 0.50000000 1.0 0.51385075 0.48614925 0.50000000 1.0 0.52077612 0.47922388 0.50000000 1.0 0.52770150 0.47229850 0.50000000 1.0 0.53462687 0.46537313 0.50000000 1.0 0.54155224 0.45844776 0.50000000 1.0 0.54847762 0.45152238 0.50000000 1.0 0.55540299 0.44459701 0.50000000 1.0 0.56232836 0.43767164 0.50000000 1.0 0.56925374 0.43074626 0.50000000 1.0 0.57617911 0.42382089 0.50000000 1.0 0.58310449 0.41689551 0.50000000 1.0 0.59002986 0.40997014 0.50000000 1.0 0.59695523 0.40304477 0.50000000 1.0 0.60388061 0.39611939 0.50000000 1.0 0.61080598 0.38919402 0.50000000 1.0 0.61773136 0.38226864 0.50000000 1.0 0.62465673 0.37534327 0.50000000 1.0 0.63158210 0.36841790 0.50000000 1.0 0.63850748 0.36149252 0.50000000 1.0 0.64543285 0.35456715 0.50000000 1.0 0.65235822 0.34764178 0.50000000 1.0 0.65928360 0.34071640 0.50000000 1.0 0.66620897 0.33379103 0.50000000 1.0 0.67313435 0.32686565 0.50000000 1.0 0.68005972 0.31994028 0.50000000 1.0 0.68698509 0.31301491 0.50000000 1.0 0.69391047 0.30608953 0.50000000 1.0 0.70083584 0.29916416 0.50000000 1.0 0.70776122 0.29223878 0.50000000 1.0 0.71468659 0.28531341 0.50000000 1.0 0.28531341 -0.28531341 0.50000000 1.0 0.27835455 -0.27835455 0.50000000 1.0 0.27139568 -0.27139568 0.50000000 1.0 0.26443682 -0.26443682 0.50000000 1.0 0.25747796 -0.25747796 0.50000000 1.0 0.25051909 -0.25051909 0.50000000 1.0 0.24356023 -0.24356023 0.50000000 1.0 0.23660136 -0.23660136 0.50000000 1.0 0.22964250 -0.22964250 0.50000000 1.0 0.22268364 -0.22268364 0.50000000 1.0 0.21572477 -0.21572477 0.50000000 1.0 0.20876591 -0.20876591 0.50000000 1.0 0.20180705 -0.20180705 0.50000000 1.0 0.19484818 -0.19484818 0.50000000 1.0 0.18788932 -0.18788932 0.50000000 1.0 0.18093046 -0.18093046 0.50000000 1.0 0.17397159 -0.17397159 0.50000000 1.0 0.16701273 -0.16701273 0.50000000 1.0 0.16005386 -0.16005386 0.50000000 1.0 0.15309500 -0.15309500 0.50000000 1.0 0.14613614 -0.14613614 0.50000000 1.0 0.13917727 -0.13917727 0.50000000 1.0 0.13221841 -0.13221841 0.50000000 1.0 0.12525955 -0.12525955 0.50000000 1.0 0.11830068 -0.11830068 0.50000000 1.0 0.11134182 -0.11134182 0.50000000 1.0 0.10438295 -0.10438295 0.50000000 1.0 0.09742409 -0.09742409 0.50000000 1.0 0.09046523 -0.09046523 0.50000000 1.0 0.08350636 -0.08350636 0.50000000 1.0 0.07654750 -0.07654750 0.50000000 1.0 0.06958864 -0.06958864 0.50000000 1.0 0.06262977 -0.06262977 0.50000000 1.0 0.05567091 -0.05567091 0.50000000 1.0 0.04871205 -0.04871205 0.50000000 1.0 0.04175318 -0.04175318 0.50000000 1.0 0.03479432 -0.03479432 0.50000000 1.0 0.02783545 -0.02783545 0.50000000 1.0 0.02087659 -0.02087659 0.50000000 1.0 0.01391773 -0.01391773 0.50000000 1.0 0.00695886 -0.00695886 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01474898 0.01474898 0.51209586 1.0 0.02949797 0.02949797 0.52419171 1.0 0.04424695 0.04424695 0.53628757 1.0 0.05899594 0.05899594 0.54838342 1.0 0.07374492 0.07374492 0.56047928 1.0 0.08849390 0.08849390 0.57257513 1.0 0.10324289 0.10324289 0.58467099 1.0 0.11799187 0.11799187 0.59676684 1.0 0.13274085 0.13274085 0.60886270 1.0 0.14748984 0.14748984 0.62095855 1.0 0.16223882 0.16223882 0.63305441 1.0 0.17698781 0.17698781 0.64515027 1.0 0.19173679 0.19173679 0.65724612 1.0 0.20648577 0.20648577 0.66934198 1.0 0.22123476 0.22123476 0.68143783 1.0 0.23598374 0.23598374 0.69353369 1.0 0.25073272 0.25073272 0.70562954 1.0 0.26548171 0.26548171 0.71772540 1.0 0.28023069 0.28023069 0.72982125 1.0 0.29497968 0.29497968 0.74191711 1.0 0.30972866 0.30972866 0.75401296 1.0 0.32447764 0.32447764 0.76610882 1.0 0.33922663 0.33922663 0.77820467 1.0 0.35397561 0.35397561 0.79030053 1.0 0.36872460 0.36872460 0.80239639 1.0 0.38347358 0.38347358 0.81449224 1.0 0.39822256 0.39822256 0.82658810 1.0 0.41297155 0.41297155 0.83868395 1.0 0.42772053 0.42772053 0.85077981 1.0 0.44246951 0.44246951 0.86287566 1.0 0.45721850 0.45721850 0.87497152 1.0 0.47196748 0.47196748 0.88706737 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50691814 0.49308186 0.00000000 1.0 0.51383627 0.48616373 0.00000000 1.0 0.52075441 0.47924559 0.00000000 1.0 0.52767255 0.47232745 0.00000000 1.0 0.53459068 0.46540932 0.00000000 1.0 0.54150882 0.45849118 0.00000000 1.0 0.54842695 0.45157305 0.00000000 1.0 0.55534509 0.44465491 0.00000000 1.0 0.56226323 0.43773677 0.00000000 1.0 0.56918136 0.43081864 0.00000000 1.0 0.57609950 0.42390050 0.00000000 1.0 0.58301764 0.41698236 0.00000000 1.0 0.58993577 0.41006423 0.00000000 1.0 0.59685391 0.40314609 0.00000000 1.0 0.60377205 0.39622795 0.00000000 1.0 0.61069018 0.38930982 0.00000000 1.0 0.61760832 0.38239168 0.00000000 1.0 0.62452646 0.37547354 0.00000000 1.0 0.63144459 0.36855541 0.00000000 1.0 0.63836273 0.36163727 0.00000000 1.0 0.64528086 0.35471914 0.00000000 1.0 0.65219900 0.34780100 0.00000000 1.0 0.65911714 0.34088286 0.00000000 1.0 0.66603527 0.33396473 0.00000000 1.0 0.67295341 0.32704659 0.00000000 1.0 0.67987155 0.32012845 0.00000000 1.0 0.32012845 -0.32012845 0.00000000 1.0 0.31316914 -0.31316914 0.00000000 1.0 0.30620983 -0.30620983 0.00000000 1.0 0.29925051 -0.29925051 0.00000000 1.0 0.29229120 -0.29229120 0.00000000 1.0 0.28533188 -0.28533188 0.00000000 1.0 0.27837257 -0.27837257 0.00000000 1.0 0.27141325 -0.27141325 0.00000000 1.0 0.26445394 -0.26445394 0.00000000 1.0 0.25749463 -0.25749463 0.00000000 1.0 0.25053531 -0.25053531 0.00000000 1.0 0.24357600 -0.24357600 0.00000000 1.0 0.23661668 -0.23661668 0.00000000 1.0 0.22965737 -0.22965737 0.00000000 1.0 0.22269805 -0.22269805 0.00000000 1.0 0.21573874 -0.21573874 0.00000000 1.0 0.20877943 -0.20877943 0.00000000 1.0 0.20182011 -0.20182011 0.00000000 1.0 0.19486080 -0.19486080 0.00000000 1.0 0.18790148 -0.18790148 0.00000000 1.0 0.18094217 -0.18094217 0.00000000 1.0 0.17398286 -0.17398286 0.00000000 1.0 0.16702354 -0.16702354 0.00000000 1.0 0.16006423 -0.16006423 0.00000000 1.0 0.15310491 -0.15310491 0.00000000 1.0 0.14614560 -0.14614560 0.00000000 1.0 0.13918628 -0.13918628 0.00000000 1.0 0.13222697 -0.13222697 0.00000000 1.0 0.12526766 -0.12526766 0.00000000 1.0 0.11830834 -0.11830834 0.00000000 1.0 0.11134903 -0.11134903 0.00000000 1.0 0.10438971 -0.10438971 0.00000000 1.0 0.09743040 -0.09743040 0.00000000 1.0 0.09047108 -0.09047108 0.00000000 1.0 0.08351177 -0.08351177 0.00000000 1.0 0.07655246 -0.07655246 0.00000000 1.0 0.06959314 -0.06959314 0.00000000 1.0 0.06263383 -0.06263383 0.00000000 1.0 0.05567451 -0.05567451 0.00000000 1.0 0.04871520 -0.04871520 0.00000000 1.0 0.04175589 -0.04175589 0.00000000 1.0 0.03479657 -0.03479657 0.00000000 1.0 0.02783726 -0.02783726 0.00000000 1.0 0.02087794 -0.02087794 0.00000000 1.0 0.01391863 -0.01391863 0.00000000 1.0 0.00695931 -0.00695931 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01219512 0.00000000 0.00000000 1.0 0.02439024 0.00000000 0.00000000 1.0 0.03658537 0.00000000 0.00000000 1.0 0.04878049 0.00000000 0.00000000 1.0 0.06097561 0.00000000 -0.00000000 1.0 0.07317073 0.00000000 0.00000000 1.0 0.08536585 0.00000000 0.00000000 1.0 0.09756098 0.00000000 0.00000000 1.0 0.10975610 0.00000000 0.00000000 1.0 0.12195122 0.00000000 -0.00000000 1.0 0.13414634 0.00000000 0.00000000 1.0 0.14634146 0.00000000 0.00000000 1.0 0.15853659 0.00000000 -0.00000000 1.0 0.17073171 0.00000000 0.00000000 1.0 0.18292683 0.00000000 0.00000000 1.0 0.19512195 0.00000000 0.00000000 1.0 0.20731707 0.00000000 0.00000000 1.0 0.21951220 0.00000000 0.00000000 1.0 0.23170732 0.00000000 -0.00000000 1.0 0.24390244 0.00000000 -0.00000000 1.0 0.25609756 0.00000000 0.00000000 1.0 0.26829268 0.00000000 0.00000000 1.0 0.28048780 0.00000000 -0.00000000 1.0 0.29268293 0.00000000 0.00000000 1.0 0.30487805 0.00000000 0.00000000 1.0 0.31707317 0.00000000 -0.00000000 1.0 0.32926829 0.00000000 0.00000000 1.0 0.34146341 0.00000000 0.00000000 1.0 0.35365854 0.00000000 0.00000000 1.0 0.36585366 0.00000000 0.00000000 1.0 0.37804878 0.00000000 -0.00000000 1.0 0.39024390 0.00000000 0.00000000 1.0 0.40243902 0.00000000 -0.00000000 1.0 0.41463415 0.00000000 0.00000000 1.0 0.42682927 0.00000000 -0.00000000 1.0 0.43902439 0.00000000 0.00000000 1.0 0.45121951 0.00000000 0.00000000 1.0 0.46341463 0.00000000 -0.00000000 1.0 0.47560976 0.00000000 0.00000000 1.0 0.48780488 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48809524 0.00000000 0.48809524 1.0 0.47619048 0.00000000 0.47619048 1.0 0.46428571 0.00000000 0.46428571 1.0 0.45238095 0.00000000 0.45238095 1.0 0.44047619 0.00000000 0.44047619 1.0 0.42857143 0.00000000 0.42857143 1.0 0.41666667 0.00000000 0.41666667 1.0 0.40476190 0.00000000 0.40476190 1.0 0.39285714 0.00000000 0.39285714 1.0 0.38095238 0.00000000 0.38095238 1.0 0.36904762 0.00000000 0.36904762 1.0 0.35714286 0.00000000 0.35714286 1.0 0.34523810 0.00000000 0.34523810 1.0 0.33333333 0.00000000 0.33333333 1.0 0.32142857 0.00000000 0.32142857 1.0 0.30952381 0.00000000 0.30952381 1.0 0.29761905 0.00000000 0.29761905 1.0 0.28571429 0.00000000 0.28571429 1.0 0.27380952 0.00000000 0.27380952 1.0 0.26190476 0.00000000 0.26190476 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23809524 0.00000000 0.23809524 1.0 0.22619048 0.00000000 0.22619048 1.0 0.21428571 0.00000000 0.21428571 1.0 0.20238095 0.00000000 0.20238095 1.0 0.19047619 0.00000000 0.19047619 1.0 0.17857143 0.00000000 0.17857143 1.0 0.16666667 0.00000000 0.16666667 1.0 0.15476190 0.00000000 0.15476190 1.0 0.14285714 0.00000000 0.14285714 1.0 0.13095238 0.00000000 0.13095238 1.0 0.11904762 0.00000000 0.11904762 1.0 0.10714286 -0.00000000 0.10714286 1.0 0.09523810 0.00000000 0.09523810 1.0 0.08333333 0.00000000 0.08333333 1.0 0.07142857 0.00000000 0.07142857 1.0 0.05952381 0.00000000 0.05952381 1.0 0.04761905 -0.00000000 0.04761905 1.0 0.03571429 -0.00000000 0.03571429 1.0 0.02380952 -0.00000000 0.02380952 1.0 0.01190476 0.00000000 0.01190476 1.0 0.00000000 0.00000000 0.00000000 1.0