! Pwscf input file created with ciftopw.py ! Compound: HgBr &control calculation = 'bands' prefix = 'HgBr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2134497937731989 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.7400661696759030 celldm(5) = -0.7400661696759030 celldm(6) = 0.4801323393518053 nat = 4 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 416.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 315 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01041667 1.0 0.00000000 0.00000000 0.02083333 1.0 0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.04166667 1.0 -0.00000000 0.00000000 0.05208333 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.07291667 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 -0.00000000 0.09375000 1.0 -0.00000000 0.00000000 0.10416667 1.0 0.00000000 0.00000000 0.11458333 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.13541667 1.0 0.00000000 0.00000000 0.14583333 1.0 0.00000000 0.00000000 0.15625000 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.17708333 1.0 0.00000000 -0.00000000 0.18750000 1.0 -0.00000000 0.00000000 0.19791667 1.0 -0.00000000 0.00000000 0.20833333 1.0 0.00000000 0.00000000 0.21875000 1.0 0.00000000 0.00000000 0.22916667 1.0 0.00000000 0.00000000 0.23958333 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26041667 1.0 0.00000000 0.00000000 0.27083333 1.0 0.00000000 0.00000000 0.28125000 1.0 0.00000000 0.00000000 0.29166667 1.0 0.00000000 0.00000000 0.30208333 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.32291667 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.34375000 1.0 0.00000000 0.00000000 0.35416667 1.0 0.00000000 0.00000000 0.36458333 1.0 0.00000000 -0.00000000 0.37500000 1.0 0.00000000 -0.00000000 0.38541667 1.0 -0.00000000 0.00000000 0.39583333 1.0 -0.00000000 0.00000000 0.40625000 1.0 -0.00000000 0.00000000 0.41666667 1.0 -0.00000000 0.00000000 0.42708333 1.0 0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.44791667 1.0 0.00000000 0.00000000 0.45833333 1.0 0.00000000 0.00000000 0.46875000 1.0 0.00000000 0.00000000 0.47916667 1.0 -0.00000000 0.00000000 0.48958333 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00975640 0.00975640 0.50000000 1.0 -0.01951281 0.01951281 0.50000000 1.0 -0.02926921 0.02926921 0.50000000 1.0 -0.03902561 0.03902561 0.50000000 1.0 -0.04878202 0.04878202 0.50000000 1.0 -0.05853842 0.05853842 0.50000000 1.0 -0.06829482 0.06829482 0.50000000 1.0 -0.07805123 0.07805123 0.50000000 1.0 -0.08780763 0.08780763 0.50000000 1.0 -0.08780763 0.08780763 0.50000000 1.0 -0.09516821 0.09516821 0.49263942 1.0 -0.10252879 0.10252879 0.48527884 1.0 -0.10988937 0.10988937 0.47791827 1.0 -0.11724994 0.11724994 0.47055769 1.0 -0.12461052 0.12461052 0.46319711 1.0 -0.13197110 0.13197110 0.45583653 1.0 -0.13933168 0.13933168 0.44847595 1.0 -0.14669226 0.14669226 0.44111538 1.0 -0.15405283 0.15405283 0.43375480 1.0 -0.16141341 0.16141341 0.42639422 1.0 -0.16877399 0.16877399 0.41903364 1.0 -0.17613457 0.17613457 0.41167306 1.0 -0.18349515 0.18349515 0.40431249 1.0 -0.19085572 0.19085572 0.39695191 1.0 -0.19821630 0.19821630 0.38959133 1.0 -0.20557688 0.20557688 0.38223075 1.0 -0.21293746 0.21293746 0.37487017 1.0 -0.22029804 0.22029804 0.36750960 1.0 -0.22765861 0.22765861 0.36014902 1.0 -0.23501919 0.23501919 0.35278844 1.0 -0.24237977 0.24237977 0.34542786 1.0 -0.24974035 0.24974035 0.33806728 1.0 -0.25710093 0.25710093 0.33070671 1.0 -0.26446150 0.26446150 0.32334613 1.0 -0.27182208 0.27182208 0.31598555 1.0 -0.27918266 0.27918266 0.30862497 1.0 -0.28654324 0.28654324 0.30126439 1.0 -0.29390382 0.29390382 0.29390382 1.0 -0.29390382 0.29390382 0.29390382 1.0 -0.28655622 0.28655622 0.28655622 1.0 -0.27920863 0.27920863 0.27920863 1.0 -0.27186103 0.27186103 0.27186103 1.0 -0.26451343 0.26451343 0.26451343 1.0 -0.25716584 0.25716584 0.25716584 1.0 -0.24981824 0.24981824 0.24981824 1.0 -0.24247065 0.24247065 0.24247065 1.0 -0.23512305 0.23512305 0.23512305 1.0 -0.22777546 0.22777546 0.22777546 1.0 -0.22042786 0.22042786 0.22042786 1.0 -0.21308027 0.21308027 0.21308027 1.0 -0.20573267 0.20573267 0.20573267 1.0 -0.19838508 0.19838508 0.19838508 1.0 -0.19103748 0.19103748 0.19103748 1.0 -0.18368988 0.18368988 0.18368988 1.0 -0.17634229 0.17634229 0.17634229 1.0 -0.16899469 0.16899469 0.16899469 1.0 -0.16164710 0.16164710 0.16164710 1.0 -0.15429950 0.15429950 0.15429950 1.0 -0.14695191 0.14695191 0.14695191 1.0 -0.13960431 0.13960431 0.13960431 1.0 -0.13225672 0.13225672 0.13225672 1.0 -0.12490912 0.12490912 0.12490912 1.0 -0.11756153 0.11756153 0.11756153 1.0 -0.11021393 0.11021393 0.11021393 1.0 -0.10286634 0.10286634 0.10286634 1.0 -0.09551874 0.09551874 0.09551874 1.0 -0.08817114 0.08817114 0.08817114 1.0 -0.08082355 0.08082355 0.08082355 1.0 -0.07347595 0.07347595 0.07347595 1.0 -0.06612836 0.06612836 0.06612836 1.0 -0.05878076 0.05878076 0.05878076 1.0 -0.05143317 0.05143317 0.05143317 1.0 -0.04408557 0.04408557 0.04408557 1.0 -0.03673798 0.03673798 0.03673798 1.0 -0.02939038 0.02939038 0.02939038 1.0 -0.02204279 0.02204279 0.02204279 1.0 -0.01469519 0.01469519 0.01469519 1.0 -0.00734760 0.00734760 0.00734760 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.01724138 -0.01724138 1.0 0.03448276 0.03448276 -0.03448276 1.0 0.05172414 0.05172414 -0.05172414 1.0 0.06896552 0.06896552 -0.06896552 1.0 0.08620690 0.08620690 -0.08620690 1.0 0.10344828 0.10344828 -0.10344828 1.0 0.12068966 0.12068966 -0.12068966 1.0 0.13793103 0.13793103 -0.13793103 1.0 0.15517241 0.15517241 -0.15517241 1.0 0.17241379 0.17241379 -0.17241379 1.0 0.18965517 0.18965517 -0.18965517 1.0 0.20689655 0.20689655 -0.20689655 1.0 0.22413793 0.22413793 -0.22413793 1.0 0.24137931 0.24137931 -0.24137931 1.0 0.25862069 0.25862069 -0.25862069 1.0 0.27586207 0.27586207 -0.27586207 1.0 0.29310345 0.29310345 -0.29310345 1.0 0.31034483 0.31034483 -0.31034483 1.0 0.32758621 0.32758621 -0.32758621 1.0 0.34482759 0.34482759 -0.34482759 1.0 0.36206897 0.36206897 -0.36206897 1.0 0.37931034 0.37931034 -0.37931034 1.0 0.39655172 0.39655172 -0.39655172 1.0 0.41379310 0.41379310 -0.41379310 1.0 0.43103448 0.43103448 -0.43103448 1.0 0.44827586 0.44827586 -0.44827586 1.0 0.46551724 0.46551724 -0.46551724 1.0 0.48275862 0.48275862 -0.48275862 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49263942 0.50736058 -0.49263942 1.0 0.48527884 0.51472116 -0.48527884 1.0 0.47791827 0.52208173 -0.47791827 1.0 0.47055769 0.52944231 -0.47055769 1.0 0.46319711 0.53680289 -0.46319711 1.0 0.45583653 0.54416347 -0.45583653 1.0 0.44847595 0.55152405 -0.44847595 1.0 0.44111538 0.55888462 -0.44111538 1.0 0.43375480 0.56624520 -0.43375480 1.0 0.42639422 0.57360578 -0.42639422 1.0 0.41903364 0.58096636 -0.41903364 1.0 0.41167306 0.58832694 -0.41167306 1.0 0.40431249 0.59568751 -0.40431249 1.0 0.39695191 0.60304809 -0.39695191 1.0 0.38959133 0.61040867 -0.38959133 1.0 0.38223075 0.61776925 -0.38223075 1.0 0.37487017 0.62512983 -0.37487017 1.0 0.36750960 0.63249040 -0.36750960 1.0 0.36014902 0.63985098 -0.36014902 1.0 0.35278844 0.64721156 -0.35278844 1.0 0.34542786 0.65457214 -0.34542786 1.0 0.33806728 0.66193272 -0.33806728 1.0 0.33070671 0.66929329 -0.33070671 1.0 0.32334613 0.67665387 -0.32334613 1.0 0.31598555 0.68401445 -0.31598555 1.0 0.30862497 0.69137503 -0.30862497 1.0 0.30126439 0.69873561 -0.30126439 1.0 0.29390382 0.70609618 -0.29390382 1.0 0.29390382 0.70609618 -0.29390382 1.0 0.27553483 0.69321517 -0.27553483 1.0 0.25716584 0.68033416 -0.25716584 1.0 0.23879685 0.66745315 -0.23879685 1.0 0.22042786 0.65457214 -0.22042786 1.0 0.20205887 0.64169113 -0.20205887 1.0 0.18368988 0.62881012 -0.18368988 1.0 0.16532090 0.61592910 -0.16532090 1.0 0.14695191 0.60304809 -0.14695191 1.0 0.12858292 0.59016708 -0.12858292 1.0 0.11021393 0.57728607 -0.11021393 1.0 0.09184494 0.56440506 -0.09184494 1.0 0.07347595 0.55152405 -0.07347595 1.0 0.05510697 0.53864303 -0.05510697 1.0 0.03673798 0.52576202 -0.03673798 1.0 0.01836899 0.51288101 -0.01836899 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00735294 0.49264706 0.00735294 1.0 0.01470588 0.48529412 0.01470588 1.0 0.02205882 0.47794118 0.02205882 1.0 0.02941176 0.47058824 0.02941176 1.0 0.03676471 0.46323529 0.03676471 1.0 0.04411765 0.45588235 0.04411765 1.0 0.05147059 0.44852941 0.05147059 1.0 0.05882353 0.44117647 0.05882353 1.0 0.06617647 0.43382353 0.06617647 1.0 0.07352941 0.42647059 0.07352941 1.0 0.08088235 0.41911765 0.08088235 1.0 0.08823529 0.41176471 0.08823529 1.0 0.09558824 0.40441176 0.09558824 1.0 0.10294118 0.39705882 0.10294118 1.0 0.11029412 0.38970588 0.11029412 1.0 0.11764706 0.38235294 0.11764706 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13235294 0.36764706 0.13235294 1.0 0.13970588 0.36029412 0.13970588 1.0 0.14705882 0.35294118 0.14705882 1.0 0.15441176 0.34558824 0.15441176 1.0 0.16176471 0.33823529 0.16176471 1.0 0.16911765 0.33088235 0.16911765 1.0 0.17647059 0.32352941 0.17647059 1.0 0.18382353 0.31617647 0.18382353 1.0 0.19117647 0.30882353 0.19117647 1.0 0.19852941 0.30147059 0.19852941 1.0 0.20588235 0.29411765 0.20588235 1.0 0.21323529 0.28676471 0.21323529 1.0 0.22058824 0.27941176 0.22058824 1.0 0.22794118 0.27205882 0.22794118 1.0 0.23529412 0.26470588 0.23529412 1.0 0.24264706 0.25735294 0.24264706 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26470588 0.26470588 0.23012896 1.0 0.27941176 0.27941176 0.21025793 1.0 0.29411765 0.29411765 0.19038689 1.0 0.30882353 0.30882353 0.17051585 1.0 0.32352941 0.32352941 0.15064481 1.0 0.33823529 0.33823529 0.13077378 1.0 0.35294118 0.35294118 0.11090274 1.0 0.36764706 0.36764706 0.09103170 1.0 0.38235294 0.38235294 0.07116067 1.0 0.39705882 0.39705882 0.05128963 1.0 0.41176471 0.41176471 0.03141859 1.0 0.42647059 0.42647059 0.01154755 1.0 0.44117647 0.44117647 -0.00832348 1.0 0.45588235 0.45588235 -0.02819452 1.0 0.47058824 0.47058824 -0.04806556 1.0 0.48529412 0.48529412 -0.06793659 1.0 0.50000000 0.50000000 -0.08780763 1.0 0.50000000 0.50000000 -0.08780763 1.0 0.50000000 0.50000000 -0.09811244 1.0 0.50000000 0.50000000 -0.10841725 1.0 0.50000000 0.50000000 -0.11872206 1.0 0.50000000 0.50000000 -0.12902687 1.0 0.50000000 0.50000000 -0.13933168 1.0 0.50000000 0.50000000 -0.14963649 1.0 0.50000000 0.50000000 -0.15994130 1.0 0.50000000 0.50000000 -0.17024611 1.0 0.50000000 0.50000000 -0.18055091 1.0 0.50000000 0.50000000 -0.19085572 1.0 0.50000000 0.50000000 -0.20116053 1.0 0.50000000 0.50000000 -0.21146534 1.0 0.50000000 0.50000000 -0.22177015 1.0 0.50000000 0.50000000 -0.23207496 1.0 0.50000000 0.50000000 -0.24237977 1.0 0.50000000 0.50000000 -0.25268458 1.0 0.50000000 0.50000000 -0.26298939 1.0 0.50000000 0.50000000 -0.27329420 1.0 0.50000000 0.50000000 -0.28359901 1.0 0.50000000 0.50000000 -0.29390382 1.0 0.50000000 0.50000000 -0.30420863 1.0 0.50000000 0.50000000 -0.31451343 1.0 0.50000000 0.50000000 -0.32481824 1.0 0.50000000 0.50000000 -0.33512305 1.0 0.50000000 0.50000000 -0.34542786 1.0 0.50000000 0.50000000 -0.35573267 1.0 0.50000000 0.50000000 -0.36603748 1.0 0.50000000 0.50000000 -0.37634229 1.0 0.50000000 0.50000000 -0.38664710 1.0 0.50000000 0.50000000 -0.39695191 1.0 0.50000000 0.50000000 -0.40725672 1.0 0.50000000 0.50000000 -0.41756153 1.0 0.50000000 0.50000000 -0.42786634 1.0 0.50000000 0.50000000 -0.43817114 1.0 0.50000000 0.50000000 -0.44847595 1.0 0.50000000 0.50000000 -0.45878076 1.0 0.50000000 0.50000000 -0.46908557 1.0 0.50000000 0.50000000 -0.47939038 1.0 0.50000000 0.50000000 -0.48969519 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01666667 0.01666667 0.48333333 1.0 0.03333333 0.03333333 0.46666667 1.0 0.05000000 0.05000000 0.45000000 1.0 0.06666667 0.06666667 0.43333333 1.0 0.08333333 0.08333333 0.41666667 1.0 0.10000000 0.10000000 0.40000000 1.0 0.11666667 0.11666667 0.38333333 1.0 0.13333333 0.13333333 0.36666667 1.0 0.15000000 0.15000000 0.35000000 1.0 0.16666667 0.16666667 0.33333333 1.0 0.18333333 0.18333333 0.31666667 1.0 0.20000000 0.20000000 0.30000000 1.0 0.21666667 0.21666667 0.28333333 1.0 0.23333333 0.23333333 0.26666667 1.0 0.25000000 0.25000000 0.25000000 1.0