! Pwscf input file created with ciftopw.py ! Compound: Br &control calculation = 'bands' prefix = 'Br' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.6207451216941413 celldm(2) = 1.0000000000000002 celldm(3) = 2.1590364168179250 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3623565130876950 nat = 4 ntyp = 1 ecutwfc = 50.00000000 ecutrho = 244.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 382 0.00000000 0.00000000 0.00000000 1.0 0.00719630 0.00719630 0.00000000 1.0 0.01439259 0.01439259 0.00000000 1.0 0.02158889 0.02158889 0.00000000 1.0 0.02878519 0.02878519 0.00000000 1.0 0.03598148 0.03598148 0.00000000 1.0 0.04317778 0.04317778 0.00000000 1.0 0.05037408 0.05037408 0.00000000 1.0 0.05757037 0.05757037 0.00000000 1.0 0.06476667 0.06476667 0.00000000 1.0 0.07196297 0.07196297 0.00000000 1.0 0.07915926 0.07915926 0.00000000 1.0 0.08635556 0.08635556 0.00000000 1.0 0.09355186 0.09355186 0.00000000 1.0 0.10074815 0.10074815 0.00000000 1.0 0.10794445 0.10794445 0.00000000 1.0 0.11514075 0.11514075 0.00000000 1.0 0.12233704 0.12233704 0.00000000 1.0 0.12953334 0.12953334 0.00000000 1.0 0.13672964 0.13672964 0.00000000 1.0 0.14392593 0.14392593 0.00000000 1.0 0.15112223 0.15112223 0.00000000 1.0 0.15831853 0.15831853 0.00000000 1.0 0.16551482 0.16551482 0.00000000 1.0 0.17271112 0.17271112 0.00000000 1.0 0.17990742 0.17990742 0.00000000 1.0 0.18710371 0.18710371 0.00000000 1.0 0.19430001 0.19430001 0.00000000 1.0 0.20149631 0.20149631 0.00000000 1.0 0.20869260 0.20869260 0.00000000 1.0 0.21588890 0.21588890 0.00000000 1.0 0.22308520 0.22308520 0.00000000 1.0 0.23028149 0.23028149 0.00000000 1.0 0.23747779 0.23747779 0.00000000 1.0 0.24467409 0.24467409 0.00000000 1.0 0.25187038 0.25187038 0.00000000 1.0 0.25906668 0.25906668 0.00000000 1.0 0.26626297 0.26626297 0.00000000 1.0 0.27345927 0.27345927 0.00000000 1.0 0.28065557 0.28065557 0.00000000 1.0 0.28785186 0.28785186 0.00000000 1.0 0.29504816 0.29504816 0.00000000 1.0 0.30224446 0.30224446 0.00000000 1.0 0.30944075 0.30944075 0.00000000 1.0 0.31663705 0.31663705 0.00000000 1.0 0.32383335 0.32383335 0.00000000 1.0 0.33102964 0.33102964 0.00000000 1.0 0.33822594 0.33822594 0.00000000 1.0 0.34542224 0.34542224 0.00000000 1.0 0.35261853 0.35261853 0.00000000 1.0 0.35981483 0.35981483 0.00000000 1.0 0.36701113 0.36701113 0.00000000 1.0 0.36701113 0.36701113 0.00000000 1.0 0.35435557 0.37159695 0.00000000 1.0 0.34170002 0.37618277 0.00000000 1.0 0.32904446 0.38076860 0.00000000 1.0 0.31638890 0.38535442 0.00000000 1.0 0.30373335 0.38994024 0.00000000 1.0 0.29107779 0.39452607 0.00000000 1.0 0.27842223 0.39911189 0.00000000 1.0 0.26576668 0.40369771 0.00000000 1.0 0.25311112 0.40828354 0.00000000 1.0 0.24045557 0.41286936 0.00000000 1.0 0.22780001 0.41745518 0.00000000 1.0 0.21514445 0.42204101 0.00000000 1.0 0.20248890 0.42662683 0.00000000 1.0 0.18983334 0.43121265 0.00000000 1.0 0.17717779 0.43579848 0.00000000 1.0 0.16452223 0.44038430 0.00000000 1.0 0.15186667 0.44497012 0.00000000 1.0 0.13921112 0.44955594 0.00000000 1.0 0.12655556 0.45414177 0.00000000 1.0 0.11390001 0.45872759 0.00000000 1.0 0.10124445 0.46331341 0.00000000 1.0 0.08858889 0.46789924 0.00000000 1.0 0.07593334 0.47248506 0.00000000 1.0 0.06327778 0.47707088 0.00000000 1.0 0.05062222 0.48165671 0.00000000 1.0 0.03796667 0.48624253 0.00000000 1.0 0.02531111 0.49082835 0.00000000 1.0 0.01265556 0.49541418 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02631579 1.0 -0.00000000 0.50000000 0.05263158 1.0 -0.00000000 0.50000000 0.07894737 1.0 -0.00000000 0.50000000 0.10526316 1.0 -0.00000000 0.50000000 0.13157895 1.0 -0.00000000 0.50000000 0.15789474 1.0 -0.00000000 0.50000000 0.18421053 1.0 -0.00000000 0.50000000 0.21052632 1.0 -0.00000000 0.50000000 0.23684211 1.0 -0.00000000 0.50000000 0.26315789 1.0 -0.00000000 0.50000000 0.28947368 1.0 -0.00000000 0.50000000 0.31578947 1.0 -0.00000000 0.50000000 0.34210526 1.0 -0.00000000 0.50000000 0.36842105 1.0 -0.00000000 0.50000000 0.39473684 1.0 -0.00000000 0.50000000 0.42105263 1.0 -0.00000000 0.50000000 0.44736842 1.0 -0.00000000 0.50000000 0.47368421 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.01265556 0.49541418 0.50000000 1.0 0.02531111 0.49082835 0.50000000 1.0 0.03796667 0.48624253 0.50000000 1.0 0.05062222 0.48165671 0.50000000 1.0 0.06327778 0.47707088 0.50000000 1.0 0.07593334 0.47248506 0.50000000 1.0 0.08858889 0.46789924 0.50000000 1.0 0.10124445 0.46331341 0.50000000 1.0 0.11390001 0.45872759 0.50000000 1.0 0.12655556 0.45414177 0.50000000 1.0 0.13921112 0.44955594 0.50000000 1.0 0.15186667 0.44497012 0.50000000 1.0 0.16452223 0.44038430 0.50000000 1.0 0.17717779 0.43579848 0.50000000 1.0 0.18983334 0.43121265 0.50000000 1.0 0.20248890 0.42662683 0.50000000 1.0 0.21514445 0.42204101 0.50000000 1.0 0.22780001 0.41745518 0.50000000 1.0 0.24045557 0.41286936 0.50000000 1.0 0.25311112 0.40828354 0.50000000 1.0 0.26576668 0.40369771 0.50000000 1.0 0.27842223 0.39911189 0.50000000 1.0 0.29107779 0.39452607 0.50000000 1.0 0.30373335 0.38994024 0.50000000 1.0 0.31638890 0.38535442 0.50000000 1.0 0.32904446 0.38076860 0.50000000 1.0 0.34170002 0.37618277 0.50000000 1.0 0.35435557 0.37159695 0.50000000 1.0 0.36701113 0.36701113 0.50000000 1.0 0.36701113 0.36701113 0.50000000 1.0 0.35981483 0.35981483 0.50000000 1.0 0.35261853 0.35261853 0.50000000 1.0 0.34542224 0.34542224 0.50000000 1.0 0.33822594 0.33822594 0.50000000 1.0 0.33102964 0.33102964 0.50000000 1.0 0.32383335 0.32383335 0.50000000 1.0 0.31663705 0.31663705 0.50000000 1.0 0.30944075 0.30944075 0.50000000 1.0 0.30224446 0.30224446 0.50000000 1.0 0.29504816 0.29504816 0.50000000 1.0 0.28785186 0.28785186 0.50000000 1.0 0.28065557 0.28065557 0.50000000 1.0 0.27345927 0.27345927 0.50000000 1.0 0.26626297 0.26626297 0.50000000 1.0 0.25906668 0.25906668 0.50000000 1.0 0.25187038 0.25187038 0.50000000 1.0 0.24467409 0.24467409 0.50000000 1.0 0.23747779 0.23747779 0.50000000 1.0 0.23028149 0.23028149 0.50000000 1.0 0.22308520 0.22308520 0.50000000 1.0 0.21588890 0.21588890 0.50000000 1.0 0.20869260 0.20869260 0.50000000 1.0 0.20149631 0.20149631 0.50000000 1.0 0.19430001 0.19430001 0.50000000 1.0 0.18710371 0.18710371 0.50000000 1.0 0.17990742 0.17990742 0.50000000 1.0 0.17271112 0.17271112 0.50000000 1.0 0.16551482 0.16551482 0.50000000 1.0 0.15831853 0.15831853 0.50000000 1.0 0.15112223 0.15112223 0.50000000 1.0 0.14392593 0.14392593 0.50000000 1.0 0.13672964 0.13672964 0.50000000 1.0 0.12953334 0.12953334 0.50000000 1.0 0.12233704 0.12233704 0.50000000 1.0 0.11514075 0.11514075 0.50000000 1.0 0.10794445 0.10794445 0.50000000 1.0 0.10074815 0.10074815 0.50000000 1.0 0.09355186 0.09355186 0.50000000 1.0 0.08635556 0.08635556 0.50000000 1.0 0.07915926 0.07915926 0.50000000 1.0 0.07196297 0.07196297 0.50000000 1.0 0.06476667 0.06476667 0.50000000 1.0 0.05757037 0.05757037 0.50000000 1.0 0.05037408 0.05037408 0.50000000 1.0 0.04317778 0.04317778 0.50000000 1.0 0.03598148 0.03598148 0.50000000 1.0 0.02878519 0.02878519 0.50000000 1.0 0.02158889 0.02158889 0.50000000 1.0 0.01439259 0.01439259 0.50000000 1.0 0.00719630 0.00719630 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.47368421 1.0 0.00000000 0.00000000 0.44736842 1.0 -0.00000000 0.00000000 0.42105263 1.0 -0.00000000 0.00000000 0.39473684 1.0 -0.00000000 0.00000000 0.36842105 1.0 -0.00000000 0.00000000 0.34210526 1.0 -0.00000000 0.00000000 0.31578947 1.0 -0.00000000 0.00000000 0.28947368 1.0 -0.00000000 0.00000000 0.26315789 1.0 -0.00000000 0.00000000 0.23684211 1.0 -0.00000000 0.00000000 0.21052632 1.0 0.00000000 0.00000000 0.18421053 1.0 -0.00000000 0.00000000 0.15789474 1.0 0.00000000 0.00000000 0.13157895 1.0 -0.00000000 0.00000000 0.10526316 1.0 -0.00000000 0.00000000 0.07894737 1.0 0.00000000 -0.00000000 0.05263158 1.0 -0.00000000 0.00000000 0.02631579 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01041667 0.01041667 0.00000000 1.0 -0.02083333 0.02083333 0.00000000 1.0 -0.03125000 0.03125000 0.00000000 1.0 -0.04166667 0.04166667 0.00000000 1.0 -0.05208333 0.05208333 0.00000000 1.0 -0.06250000 0.06250000 0.00000000 1.0 -0.07291667 0.07291667 0.00000000 1.0 -0.08333333 0.08333333 0.00000000 1.0 -0.09375000 0.09375000 0.00000000 1.0 -0.10416667 0.10416667 0.00000000 1.0 -0.11458333 0.11458333 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.13541667 0.13541667 0.00000000 1.0 -0.14583333 0.14583333 0.00000000 1.0 -0.15625000 0.15625000 0.00000000 1.0 -0.16666667 0.16666667 0.00000000 1.0 -0.17708333 0.17708333 0.00000000 1.0 -0.18750000 0.18750000 0.00000000 1.0 -0.19791667 0.19791667 0.00000000 1.0 -0.20833333 0.20833333 0.00000000 1.0 -0.21875000 0.21875000 0.00000000 1.0 -0.22916667 0.22916667 0.00000000 1.0 -0.23958333 0.23958333 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26041667 0.26041667 0.00000000 1.0 -0.27083333 0.27083333 0.00000000 1.0 -0.28125000 0.28125000 0.00000000 1.0 -0.29166667 0.29166667 0.00000000 1.0 -0.30208333 0.30208333 0.00000000 1.0 -0.31250000 0.31250000 0.00000000 1.0 -0.32291667 0.32291667 0.00000000 1.0 -0.33333333 0.33333333 0.00000000 1.0 -0.34375000 0.34375000 0.00000000 1.0 -0.35416667 0.35416667 0.00000000 1.0 -0.36458333 0.36458333 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.38541667 0.38541667 0.00000000 1.0 -0.39583333 0.39583333 0.00000000 1.0 -0.40625000 0.40625000 0.00000000 1.0 -0.41666667 0.41666667 0.00000000 1.0 -0.42708333 0.42708333 0.00000000 1.0 -0.43750000 0.43750000 0.00000000 1.0 -0.44791667 0.44791667 0.00000000 1.0 -0.45833333 0.45833333 0.00000000 1.0 -0.46875000 0.46875000 0.00000000 1.0 -0.47916667 0.47916667 0.00000000 1.0 -0.48958333 0.48958333 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49300059 0.50699941 0.00000000 1.0 -0.48600117 0.51399883 0.00000000 1.0 -0.47900176 0.52099824 0.00000000 1.0 -0.47200234 0.52799766 0.00000000 1.0 -0.46500293 0.53499707 0.00000000 1.0 -0.45800351 0.54199649 0.00000000 1.0 -0.45100410 0.54899590 0.00000000 1.0 -0.44400469 0.55599531 0.00000000 1.0 -0.43700527 0.56299473 0.00000000 1.0 -0.43000586 0.56999414 0.00000000 1.0 -0.42300644 0.57699356 0.00000000 1.0 -0.41600703 0.58399297 0.00000000 1.0 -0.40900761 0.59099239 0.00000000 1.0 -0.40200820 0.59799180 0.00000000 1.0 -0.39500878 0.60499122 0.00000000 1.0 -0.38800937 0.61199063 0.00000000 1.0 -0.38100996 0.61899004 0.00000000 1.0 -0.37401054 0.62598946 0.00000000 1.0 -0.36701113 0.63298887 0.00000000 1.0 -0.36701113 0.63298887 0.00000000 1.0 -0.36701113 0.63298887 0.02631579 1.0 -0.36701113 0.63298887 0.05263158 1.0 -0.36701113 0.63298887 0.07894737 1.0 -0.36701113 0.63298887 0.10526316 1.0 -0.36701113 0.63298887 0.13157895 1.0 -0.36701113 0.63298887 0.15789474 1.0 -0.36701113 0.63298887 0.18421053 1.0 -0.36701113 0.63298887 0.21052632 1.0 -0.36701113 0.63298887 0.23684211 1.0 -0.36701113 0.63298887 0.26315789 1.0 -0.36701113 0.63298887 0.28947368 1.0 -0.36701113 0.63298887 0.31578947 1.0 -0.36701113 0.63298887 0.34210526 1.0 -0.36701113 0.63298887 0.36842105 1.0 -0.36701113 0.63298887 0.39473684 1.0 -0.36701113 0.63298887 0.42105263 1.0 -0.36701113 0.63298887 0.44736842 1.0 -0.36701113 0.63298887 0.47368421 1.0 -0.36701113 0.63298887 0.50000000 1.0 -0.36701113 0.63298887 0.50000000 1.0 -0.37401054 0.62598946 0.50000000 1.0 -0.38100996 0.61899004 0.50000000 1.0 -0.38800937 0.61199063 0.50000000 1.0 -0.39500878 0.60499122 0.50000000 1.0 -0.40200820 0.59799180 0.50000000 1.0 -0.40900761 0.59099239 0.50000000 1.0 -0.41600703 0.58399297 0.50000000 1.0 -0.42300644 0.57699356 0.50000000 1.0 -0.43000586 0.56999414 0.50000000 1.0 -0.43700527 0.56299473 0.50000000 1.0 -0.44400469 0.55599531 0.50000000 1.0 -0.45100410 0.54899590 0.50000000 1.0 -0.45800351 0.54199649 0.50000000 1.0 -0.46500293 0.53499707 0.50000000 1.0 -0.47200234 0.52799766 0.50000000 1.0 -0.47900176 0.52099824 0.50000000 1.0 -0.48600117 0.51399883 0.50000000 1.0 -0.49300059 0.50699941 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47368421 1.0 -0.50000000 0.50000000 0.44736842 1.0 -0.50000000 0.50000000 0.42105263 1.0 -0.50000000 0.50000000 0.39473684 1.0 -0.50000000 0.50000000 0.36842105 1.0 -0.50000000 0.50000000 0.34210526 1.0 -0.50000000 0.50000000 0.31578947 1.0 -0.50000000 0.50000000 0.28947368 1.0 -0.50000000 0.50000000 0.26315789 1.0 -0.50000000 0.50000000 0.23684211 1.0 -0.50000000 0.50000000 0.21052632 1.0 -0.50000000 0.50000000 0.18421053 1.0 -0.50000000 0.50000000 0.15789474 1.0 -0.50000000 0.50000000 0.13157895 1.0 -0.50000000 0.50000000 0.10526316 1.0 -0.50000000 0.50000000 0.07894737 1.0 -0.50000000 0.50000000 0.05263158 1.0 -0.50000000 0.50000000 0.02631579 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01041667 0.01041667 0.50000000 1.0 -0.02083333 0.02083333 0.50000000 1.0 -0.03125000 0.03125000 0.50000000 1.0 -0.04166667 0.04166667 0.50000000 1.0 -0.05208333 0.05208333 0.50000000 1.0 -0.06250000 0.06250000 0.50000000 1.0 -0.07291667 0.07291667 0.50000000 1.0 -0.08333333 0.08333333 0.50000000 1.0 -0.09375000 0.09375000 0.50000000 1.0 -0.10416667 0.10416667 0.50000000 1.0 -0.11458333 0.11458333 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.13541667 0.13541667 0.50000000 1.0 -0.14583333 0.14583333 0.50000000 1.0 -0.15625000 0.15625000 0.50000000 1.0 -0.16666667 0.16666667 0.50000000 1.0 -0.17708333 0.17708333 0.50000000 1.0 -0.18750000 0.18750000 0.50000000 1.0 -0.19791667 0.19791667 0.50000000 1.0 -0.20833333 0.20833333 0.50000000 1.0 -0.21875000 0.21875000 0.50000000 1.0 -0.22916667 0.22916667 0.50000000 1.0 -0.23958333 0.23958333 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26041667 0.26041667 0.50000000 1.0 -0.27083333 0.27083333 0.50000000 1.0 -0.28125000 0.28125000 0.50000000 1.0 -0.29166667 0.29166667 0.50000000 1.0 -0.30208333 0.30208333 0.50000000 1.0 -0.31250000 0.31250000 0.50000000 1.0 -0.32291667 0.32291667 0.50000000 1.0 -0.33333333 0.33333333 0.50000000 1.0 -0.34375000 0.34375000 0.50000000 1.0 -0.35416667 0.35416667 0.50000000 1.0 -0.36458333 0.36458333 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.38541667 0.38541667 0.50000000 1.0 -0.39583333 0.39583333 0.50000000 1.0 -0.40625000 0.40625000 0.50000000 1.0 -0.41666667 0.41666667 0.50000000 1.0 -0.42708333 0.42708333 0.50000000 1.0 -0.43750000 0.43750000 0.50000000 1.0 -0.44791667 0.44791667 0.50000000 1.0 -0.45833333 0.45833333 0.50000000 1.0 -0.46875000 0.46875000 0.50000000 1.0 -0.47916667 0.47916667 0.50000000 1.0 -0.48958333 0.48958333 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0