! Pwscf input file created with ciftopw.py ! Compound: Rb7Au5O2 &control calculation = 'bands' prefix = 'Rb7Au5O2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.8132975112399059 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8369582728632192 celldm(5) = -0.5610501509158384 celldm(6) = 0.3980084237790581 nat = 14 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 424.00000000 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 Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 243 0.00000000 0.00000000 0.00000000 1.0 -0.00900503 0.00900503 0.00900503 1.0 -0.01801007 0.01801007 0.01801007 1.0 -0.02701510 0.02701510 0.02701510 1.0 -0.03602014 0.03602014 0.03602014 1.0 -0.04502517 0.04502517 0.04502517 1.0 -0.05403021 0.05403021 0.05403021 1.0 -0.06303524 0.06303524 0.06303524 1.0 -0.07204028 0.07204028 0.07204028 1.0 -0.08104531 0.08104531 0.08104531 1.0 -0.09005035 0.09005035 0.09005035 1.0 -0.09905538 0.09905538 0.09905538 1.0 -0.10806041 0.10806041 0.10806041 1.0 -0.11706545 0.11706545 0.11706545 1.0 -0.12607048 0.12607048 0.12607048 1.0 -0.13507552 0.13507552 0.13507552 1.0 -0.14408055 0.14408055 0.14408055 1.0 -0.15308559 0.15308559 0.15308559 1.0 -0.16209062 0.16209062 0.16209062 1.0 -0.17109566 0.17109566 0.17109566 1.0 -0.18010069 0.18010069 0.18010069 1.0 -0.18910572 0.18910572 0.18910572 1.0 -0.19811076 0.19811076 0.19811076 1.0 -0.20711579 0.20711579 0.20711579 1.0 -0.21612083 0.21612083 0.21612083 1.0 -0.22512586 0.22512586 0.22512586 1.0 -0.23413090 0.23413090 0.23413090 1.0 -0.24313593 0.24313593 0.24313593 1.0 -0.25214097 0.25214097 0.25214097 1.0 -0.26114600 0.26114600 0.26114600 1.0 -0.27015104 0.27015104 0.27015104 1.0 -0.27915607 0.27915607 0.27915607 1.0 -0.27915607 0.27915607 0.27915607 1.0 -0.26486403 0.26486403 0.29344811 1.0 -0.25057200 0.25057200 0.30774014 1.0 -0.23627996 0.23627996 0.32203218 1.0 -0.22198793 0.22198793 0.33632421 1.0 -0.20769589 0.20769589 0.35061625 1.0 -0.19340385 0.19340385 0.36490829 1.0 -0.17911182 0.17911182 0.37920032 1.0 -0.16481978 0.16481978 0.39349236 1.0 -0.15052774 0.15052774 0.40778440 1.0 -0.13623571 0.13623571 0.42207643 1.0 -0.12194367 0.12194367 0.43636847 1.0 -0.10765164 0.10765164 0.45066050 1.0 -0.10765164 0.10765164 0.45066050 1.0 -0.09227283 0.09227283 0.45770900 1.0 -0.07689403 0.07689403 0.46475750 1.0 -0.06151522 0.06151522 0.47180600 1.0 -0.04613642 0.04613642 0.47885450 1.0 -0.03075761 0.03075761 0.48590300 1.0 -0.01537881 0.01537881 0.49295150 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.02500000 0.02500000 0.47500000 1.0 0.05000000 0.05000000 0.45000000 1.0 0.07500000 0.07500000 0.42500000 1.0 0.10000000 0.10000000 0.40000000 1.0 0.12500000 0.12500000 0.37500000 1.0 0.15000000 0.15000000 0.35000000 1.0 0.17500000 0.17500000 0.32500000 1.0 0.20000000 0.20000000 0.30000000 1.0 0.22500000 0.22500000 0.27500000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23529412 0.26470588 0.23529412 1.0 0.22058824 0.27941176 0.22058824 1.0 0.20588235 0.29411765 0.20588235 1.0 0.19117647 0.30882353 0.19117647 1.0 0.17647059 0.32352941 0.17647059 1.0 0.16176471 0.33823529 0.16176471 1.0 0.14705882 0.35294118 0.14705882 1.0 0.13235294 0.36764706 0.13235294 1.0 0.11764706 0.38235294 0.11764706 1.0 0.10294118 0.39705882 0.10294118 1.0 0.08823529 0.41176471 0.08823529 1.0 0.07352941 0.42647059 0.07352941 1.0 0.05882353 0.44117647 0.05882353 1.0 0.04411765 0.45588235 0.04411765 1.0 0.02941176 0.47058824 0.02941176 1.0 0.01470588 0.48529412 0.01470588 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.02791561 0.52208439 -0.02791561 1.0 0.05583121 0.54416879 -0.05583121 1.0 0.08374682 0.56625318 -0.08374682 1.0 0.11166243 0.58833757 -0.11166243 1.0 0.13957804 0.61042196 -0.13957804 1.0 0.16749364 0.63250636 -0.16749364 1.0 0.19540925 0.65459075 -0.19540925 1.0 0.22332486 0.67667514 -0.22332486 1.0 0.25124046 0.69875954 -0.25124046 1.0 0.27915607 0.72084393 -0.27915607 1.0 0.27915607 0.72084393 -0.27915607 1.0 0.28798983 0.71201017 -0.28798983 1.0 0.29682358 0.70317642 -0.29682358 1.0 0.30565734 0.69434266 -0.30565734 1.0 0.31449110 0.68550890 -0.31449110 1.0 0.32332486 0.67667514 -0.32332486 1.0 0.33215861 0.66784139 -0.33215861 1.0 0.34099237 0.65900763 -0.34099237 1.0 0.34982613 0.65017387 -0.34982613 1.0 0.35865988 0.64134012 -0.35865988 1.0 0.36749364 0.63250636 -0.36749364 1.0 0.37632740 0.62367260 -0.37632740 1.0 0.38516116 0.61483884 -0.38516116 1.0 0.39399491 0.60600509 -0.39399491 1.0 0.40282867 0.59717133 -0.40282867 1.0 0.41166243 0.58833757 -0.41166243 1.0 0.42049619 0.57950381 -0.42049619 1.0 0.42932994 0.57067006 -0.42932994 1.0 0.43816370 0.56183630 -0.43816370 1.0 0.44699746 0.55300254 -0.44699746 1.0 0.45583121 0.54416879 -0.45583121 1.0 0.46466497 0.53533503 -0.46466497 1.0 0.47349873 0.52650127 -0.47349873 1.0 0.48233249 0.51766751 -0.48233249 1.0 0.49116624 0.50883376 -0.49116624 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.47368421 0.47368421 -0.47368421 1.0 0.44736842 0.44736842 -0.44736842 1.0 0.42105263 0.42105263 -0.42105263 1.0 0.39473684 0.39473684 -0.39473684 1.0 0.36842105 0.36842105 -0.36842105 1.0 0.34210526 0.34210526 -0.34210526 1.0 0.31578947 0.31578947 -0.31578947 1.0 0.28947368 0.28947368 -0.28947368 1.0 0.26315789 0.26315789 -0.26315789 1.0 0.23684211 0.23684211 -0.23684211 1.0 0.21052632 0.21052632 -0.21052632 1.0 0.18421053 0.18421053 -0.18421053 1.0 0.15789474 0.15789474 -0.15789474 1.0 0.13157895 0.13157895 -0.13157895 1.0 0.10526316 0.10526316 -0.10526316 1.0 0.07894737 0.07894737 -0.07894737 1.0 0.05263158 0.05263158 -0.05263158 1.0 0.02631579 0.02631579 -0.02631579 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01428242 -0.01428242 0.01428242 1.0 0.02856483 -0.02856483 0.02856483 1.0 0.04284725 -0.04284725 0.04284725 1.0 0.05712966 -0.05712966 0.05712966 1.0 0.07141208 -0.07141208 0.07141208 1.0 0.08569450 -0.08569450 0.08569450 1.0 0.09997691 -0.09997691 0.09997691 1.0 0.11425933 -0.11425933 0.11425933 1.0 0.12854174 -0.12854174 0.12854174 1.0 0.14282416 -0.14282416 0.14282416 1.0 0.15710657 -0.15710657 0.15710657 1.0 0.17138899 -0.17138899 0.17138899 1.0 0.18567141 -0.18567141 0.18567141 1.0 0.19995382 -0.19995382 0.19995382 1.0 0.21423624 -0.21423624 0.21423624 1.0 0.22851865 -0.22851865 0.22851865 1.0 0.24280107 -0.24280107 0.24280107 1.0 0.25708349 -0.25708349 0.25708349 1.0 0.27136590 -0.27136590 0.27136590 1.0 0.28564832 -0.28564832 0.28564832 1.0 0.29993073 -0.29993073 0.29993073 1.0 0.31421315 -0.31421315 0.31421315 1.0 0.32849557 -0.32849557 0.32849557 1.0 0.32849557 -0.32849557 0.32849557 1.0 0.34408688 -0.29863233 0.29863233 1.0 0.35967819 -0.26876910 0.26876910 1.0 0.37526950 -0.23890587 0.23890587 1.0 0.39086081 -0.20904263 0.20904263 1.0 0.40645213 -0.17917940 0.17917940 1.0 0.42204344 -0.14931617 0.14931617 1.0 0.43763475 -0.11945293 0.11945293 1.0 0.45322606 -0.08958970 0.08958970 1.0 0.46881738 -0.05972647 0.05972647 1.0 0.48440869 -0.02986323 0.02986323 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.49107143 0.00892857 0.00892857 1.0 0.48214286 0.01785714 0.01785714 1.0 0.47321429 0.02678571 0.02678571 1.0 0.46428571 0.03571429 0.03571429 1.0 0.45535714 0.04464286 0.04464286 1.0 0.44642857 0.05357143 0.05357143 1.0 0.43750000 0.06250000 0.06250000 1.0 0.42857143 0.07142857 0.07142857 1.0 0.41964286 0.08035714 0.08035714 1.0 0.41071429 0.08928571 0.08928571 1.0 0.40178571 0.09821429 0.09821429 1.0 0.39285714 0.10714286 0.10714286 1.0 0.38392857 0.11607143 0.11607143 1.0 0.37500000 0.12500000 0.12500000 1.0 0.36607143 0.13392857 0.13392857 1.0 0.35714286 0.14285714 0.14285714 1.0 0.34821429 0.15178571 0.15178571 1.0 0.33928571 0.16071429 0.16071429 1.0 0.33035714 0.16964286 0.16964286 1.0 0.32142857 0.17857143 0.17857143 1.0 0.31250000 0.18750000 0.18750000 1.0 0.30357143 0.19642857 0.19642857 1.0 0.29464286 0.20535714 0.20535714 1.0 0.28571429 0.21428571 0.21428571 1.0 0.27678571 0.22321429 0.22321429 1.0 0.26785714 0.23214286 0.23214286 1.0 0.25892857 0.24107143 0.24107143 1.0 0.25000000 0.25000000 0.25000000 1.0 0.10765164 -0.10765164 0.54933950 1.0 0.11648539 -0.11648539 0.54050574 1.0 0.12531915 -0.12531915 0.53167198 1.0 0.13415291 -0.13415291 0.52283822 1.0 0.14298666 -0.14298666 0.51400447 1.0 0.15182042 -0.15182042 0.50517071 1.0 0.16065418 -0.16065418 0.49633695 1.0 0.16948794 -0.16948794 0.48750320 1.0 0.17832169 -0.17832169 0.47866944 1.0 0.18715545 -0.18715545 0.46983568 1.0 0.19598921 -0.19598921 0.46100192 1.0 0.20482297 -0.20482297 0.45216817 1.0 0.21365672 -0.21365672 0.44333441 1.0 0.22249048 -0.22249048 0.43450065 1.0 0.23132424 -0.23132424 0.42566689 1.0 0.24015799 -0.24015799 0.41683314 1.0 0.24899175 -0.24899175 0.40799938 1.0 0.25782551 -0.25782551 0.39916562 1.0 0.26665927 -0.26665927 0.39033187 1.0 0.27549302 -0.27549302 0.38149811 1.0 0.28432678 -0.28432678 0.37266435 1.0 0.29316054 -0.29316054 0.36383059 1.0 0.30199429 -0.30199429 0.35499684 1.0 0.31082805 -0.31082805 0.34616308 1.0 0.31966181 -0.31966181 0.33732932 1.0 0.32849557 -0.32849557 0.32849557 1.0 0.67150443 0.32849557 -0.32849557 1.0 0.65721240 0.34278760 -0.34278760 1.0 0.64292036 0.35707964 -0.35707964 1.0 0.62862833 0.37137167 -0.37137167 1.0 0.61433629 0.38566371 -0.38566371 1.0 0.60004425 0.39995575 -0.39995575 1.0 0.58575222 0.41424778 -0.41424778 1.0 0.57146018 0.42853982 -0.42853982 1.0 0.55716814 0.44283186 -0.44283186 1.0 0.54287611 0.45712389 -0.45712389 1.0 0.52858407 0.47141593 -0.47141593 1.0 0.51429204 0.48570796 -0.48570796 1.0 0.50000000 0.50000000 -0.50000000 1.0