! Pwscf input file created with ciftopw.py ! Compound: Bi &control calculation = 'bands' prefix = 'Bi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.5490488196541250 celldm(2) = 1.0000000000000000 celldm(3) = 0.7294778120510110 celldm(4) = 0.2572057003421848 celldm(5) = 0.2572057003421848 celldm(6) = 0.0877198575552426 nat = 2 ntyp = 1 ecutwfc = 46.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 350 0.00000000 0.00000000 0.00000000 1.0 0.00980392 0.00980392 -0.00000000 1.0 0.01960784 0.01960784 -0.00000000 1.0 0.02941176 0.02941176 0.00000000 1.0 0.03921569 0.03921569 -0.00000000 1.0 0.04901961 0.04901961 -0.00000000 1.0 0.05882353 0.05882353 0.00000000 1.0 0.06862745 0.06862745 0.00000000 1.0 0.07843137 0.07843137 -0.00000000 1.0 0.08823529 0.08823529 -0.00000000 1.0 0.09803922 0.09803922 -0.00000000 1.0 0.10784314 0.10784314 0.00000000 1.0 0.11764706 0.11764706 0.00000000 1.0 0.12745098 0.12745098 -0.00000000 1.0 0.13725490 0.13725490 0.00000000 1.0 0.14705882 0.14705882 -0.00000000 1.0 0.15686275 0.15686275 -0.00000000 1.0 0.16666667 0.16666667 -0.00000000 1.0 0.17647059 0.17647059 -0.00000000 1.0 0.18627451 0.18627451 -0.00000000 1.0 0.19607843 0.19607843 -0.00000000 1.0 0.20588235 0.20588235 0.00000000 1.0 0.21568627 0.21568627 0.00000000 1.0 0.22549020 0.22549020 0.00000000 1.0 0.23529412 0.23529412 0.00000000 1.0 0.24509804 0.24509804 -0.00000000 1.0 0.25490196 0.25490196 -0.00000000 1.0 0.26470588 0.26470588 -0.00000000 1.0 0.27450980 0.27450980 0.00000000 1.0 0.28431373 0.28431373 0.00000000 1.0 0.29411765 0.29411765 -0.00000000 1.0 0.30392157 0.30392157 0.00000000 1.0 0.31372549 0.31372549 -0.00000000 1.0 0.32352941 0.32352941 -0.00000000 1.0 0.33333333 0.33333333 -0.00000000 1.0 0.34313725 0.34313725 -0.00000000 1.0 0.35294118 0.35294118 -0.00000000 1.0 0.36274510 0.36274510 -0.00000000 1.0 0.37254902 0.37254902 -0.00000000 1.0 0.38235294 0.38235294 -0.00000000 1.0 0.39215686 0.39215686 -0.00000000 1.0 0.40196078 0.40196078 -0.00000000 1.0 0.41176471 0.41176471 0.00000000 1.0 0.42156863 0.42156863 -0.00000000 1.0 0.43137255 0.43137255 0.00000000 1.0 0.44117647 0.44117647 -0.00000000 1.0 0.45098039 0.45098039 0.00000000 1.0 0.46078431 0.46078431 -0.00000000 1.0 0.47058824 0.47058824 0.00000000 1.0 0.48039216 0.48039216 -0.00000000 1.0 0.49019608 0.49019608 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50365184 0.50365184 0.01035722 1.0 0.50730368 0.50730368 0.02071443 1.0 0.51095551 0.51095551 0.03107165 1.0 0.51460735 0.51460735 0.04142886 1.0 0.51825919 0.51825919 0.05178608 1.0 0.52191103 0.52191103 0.06214330 1.0 0.52556287 0.52556287 0.07250051 1.0 0.52921471 0.52921471 0.08285773 1.0 0.53286654 0.53286654 0.09321494 1.0 0.53651838 0.53651838 0.10357216 1.0 0.54017022 0.54017022 0.11392938 1.0 0.54382206 0.54382206 0.12428659 1.0 0.54747390 0.54747390 0.13464381 1.0 0.55112574 0.55112574 0.14500102 1.0 0.55477757 0.55477757 0.15535824 1.0 0.55842941 0.55842941 0.16571546 1.0 0.56208125 0.56208125 0.17607267 1.0 0.56573309 0.56573309 0.18642989 1.0 0.56938493 0.56938493 0.19678711 1.0 0.57303677 0.57303677 0.20714432 1.0 0.57668860 0.57668860 0.21750154 1.0 0.58034044 0.58034044 0.22785875 1.0 0.58399228 0.58399228 0.23821597 1.0 0.58764412 0.58764412 0.24857319 1.0 0.59129596 0.59129596 0.25893040 1.0 0.59494780 0.59494780 0.26928762 1.0 0.59859963 0.59859963 0.27964483 1.0 0.60225147 0.60225147 0.29000205 1.0 0.60590331 0.60590331 0.30035927 1.0 0.60955515 0.60955515 0.31071648 1.0 0.61320699 0.61320699 0.32107370 1.0 0.61685883 0.61685883 0.33143091 1.0 0.62051066 0.62051066 0.34178813 1.0 0.62416250 0.62416250 0.35214535 1.0 0.62781434 0.62781434 0.36250256 1.0 0.63146618 0.63146618 0.37285978 1.0 0.63146618 0.63146618 0.37285978 1.0 0.62549044 0.62549044 0.37863888 1.0 0.61951471 0.61951471 0.38441798 1.0 0.61353897 0.61353897 0.39019708 1.0 0.60756324 0.60756324 0.39597618 1.0 0.60158750 0.60158750 0.40175528 1.0 0.59561177 0.59561177 0.40753438 1.0 0.58963603 0.58963603 0.41331349 1.0 0.58366030 0.58366030 0.41909259 1.0 0.57768456 0.57768456 0.42487169 1.0 0.57170882 0.57170882 0.43065079 1.0 0.56573309 0.56573309 0.43642989 1.0 0.55975735 0.55975735 0.44220899 1.0 0.55378162 0.55378162 0.44798809 1.0 0.54780588 0.54780588 0.45376719 1.0 0.54183015 0.54183015 0.45954629 1.0 0.53585441 0.53585441 0.46532539 1.0 0.52987868 0.52987868 0.47110450 1.0 0.52390294 0.52390294 0.47688360 1.0 0.51792721 0.51792721 0.48266270 1.0 0.51195147 0.51195147 0.48844180 1.0 0.50597574 0.50597574 0.49422090 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50945377 0.49054623 0.50000000 1.0 0.51890755 0.48109245 0.50000000 1.0 0.52836132 0.47163868 0.50000000 1.0 0.53781509 0.46218491 0.50000000 1.0 0.54726887 0.45273113 0.50000000 1.0 0.55672264 0.44327736 0.50000000 1.0 0.56617641 0.43382359 0.50000000 1.0 0.57563019 0.42436981 0.50000000 1.0 0.58508396 0.41491604 0.50000000 1.0 0.59453773 0.40546227 0.50000000 1.0 0.60399151 0.39600849 0.50000000 1.0 0.61344528 0.38655472 0.50000000 1.0 0.62289905 0.37710095 0.50000000 1.0 0.63235283 0.36764717 0.50000000 1.0 0.64180660 0.35819340 0.50000000 1.0 0.65126037 0.34873963 0.50000000 1.0 0.66071415 0.33928585 0.50000000 1.0 0.67016792 0.32983208 0.50000000 1.0 0.67962169 0.32037831 0.50000000 1.0 0.32037831 -0.32037831 0.50000000 1.0 0.31066987 -0.31066987 0.50000000 1.0 0.30096144 -0.30096144 0.50000000 1.0 0.29125301 -0.29125301 0.50000000 1.0 0.28154457 -0.28154457 0.50000000 1.0 0.27183614 -0.27183614 0.50000000 1.0 0.26212770 -0.26212770 0.50000000 1.0 0.25241927 -0.25241927 0.50000000 1.0 0.24271084 -0.24271084 0.50000000 1.0 0.23300240 -0.23300240 0.50000000 1.0 0.22329397 -0.22329397 0.50000000 1.0 0.21358554 -0.21358554 0.50000000 1.0 0.20387710 -0.20387710 0.50000000 1.0 0.19416867 -0.19416867 0.50000000 1.0 0.18446024 -0.18446024 0.50000000 1.0 0.17475180 -0.17475180 0.50000000 1.0 0.16504337 -0.16504337 0.50000000 1.0 0.15533494 -0.15533494 0.50000000 1.0 0.14562650 -0.14562650 0.50000000 1.0 0.13591807 -0.13591807 0.50000000 1.0 0.12620964 -0.12620964 0.50000000 1.0 0.11650120 -0.11650120 0.50000000 1.0 0.10679277 -0.10679277 0.50000000 1.0 0.09708434 -0.09708434 0.50000000 1.0 0.08737590 -0.08737590 0.50000000 1.0 0.07766747 -0.07766747 0.50000000 1.0 0.06795903 -0.06795903 0.50000000 1.0 0.05825060 -0.05825060 0.50000000 1.0 0.04854217 -0.04854217 0.50000000 1.0 0.03883373 -0.03883373 0.50000000 1.0 0.02912530 -0.02912530 0.50000000 1.0 0.01941687 -0.01941687 0.50000000 1.0 0.00970843 -0.00970843 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01052954 0.01052954 0.50363258 1.0 0.02105908 0.02105908 0.50726516 1.0 0.03158861 0.03158861 0.51089773 1.0 0.04211815 0.04211815 0.51453031 1.0 0.05264769 0.05264769 0.51816289 1.0 0.06317723 0.06317723 0.52179547 1.0 0.07370676 0.07370676 0.52542804 1.0 0.08423630 0.08423630 0.52906062 1.0 0.09476584 0.09476584 0.53269320 1.0 0.10529538 0.10529538 0.53632578 1.0 0.11582492 0.11582492 0.53995836 1.0 0.12635445 0.12635445 0.54359093 1.0 0.13688399 0.13688399 0.54722351 1.0 0.14741353 0.14741353 0.55085609 1.0 0.15794307 0.15794307 0.55448867 1.0 0.16847260 0.16847260 0.55812124 1.0 0.17900214 0.17900214 0.56175382 1.0 0.18953168 0.18953168 0.56538640 1.0 0.20006122 0.20006122 0.56901898 1.0 0.21059076 0.21059076 0.57265156 1.0 0.22112029 0.22112029 0.57628413 1.0 0.23164983 0.23164983 0.57991671 1.0 0.24217937 0.24217937 0.58354929 1.0 0.25270891 0.25270891 0.58718187 1.0 0.26323844 0.26323844 0.59081444 1.0 0.27376798 0.27376798 0.59444702 1.0 0.28429752 0.28429752 0.59807960 1.0 0.29482706 0.29482706 0.60171218 1.0 0.30535659 0.30535659 0.60534476 1.0 0.31588613 0.31588613 0.60897733 1.0 0.32641567 0.32641567 0.61260991 1.0 0.33694521 0.33694521 0.61624249 1.0 0.34747475 0.34747475 0.61987507 1.0 0.35800428 0.35800428 0.62350764 1.0 0.36853382 0.36853382 0.62714022 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50564289 0.49435711 -0.00000000 1.0 0.51128577 0.48871423 -0.00000000 1.0 0.48871423 -0.48871423 0.00000000 1.0 0.47913160 -0.47913160 0.00000000 1.0 0.46954896 -0.46954896 0.00000000 1.0 0.45996633 -0.45996633 0.00000000 1.0 0.45038370 -0.45038370 0.00000000 1.0 0.44080107 -0.44080107 0.00000000 1.0 0.43121844 -0.43121844 0.00000000 1.0 0.42163580 -0.42163580 0.00000000 1.0 0.41205317 -0.41205317 0.00000000 1.0 0.40247054 -0.40247054 0.00000000 1.0 0.39288791 -0.39288791 0.00000000 1.0 0.38330528 -0.38330528 0.00000000 1.0 0.37372265 -0.37372265 0.00000000 1.0 0.36414001 -0.36414001 0.00000000 1.0 0.35455738 -0.35455738 0.00000000 1.0 0.34497475 -0.34497475 0.00000000 1.0 0.33539212 -0.33539212 0.00000000 1.0 0.32580949 -0.32580949 0.00000000 1.0 0.31622685 -0.31622685 0.00000000 1.0 0.30664422 -0.30664422 0.00000000 1.0 0.29706159 -0.29706159 0.00000000 1.0 0.28747896 -0.28747896 0.00000000 1.0 0.27789633 -0.27789633 0.00000000 1.0 0.26831369 -0.26831369 0.00000000 1.0 0.25873106 -0.25873106 0.00000000 1.0 0.24914843 -0.24914843 0.00000000 1.0 0.23956580 -0.23956580 0.00000000 1.0 0.22998317 -0.22998317 0.00000000 1.0 0.22040053 -0.22040053 0.00000000 1.0 0.21081790 -0.21081790 0.00000000 1.0 0.20123527 -0.20123527 0.00000000 1.0 0.19165264 -0.19165264 0.00000000 1.0 0.18207001 -0.18207001 0.00000000 1.0 0.17248737 -0.17248737 0.00000000 1.0 0.16290474 -0.16290474 0.00000000 1.0 0.15332211 -0.15332211 0.00000000 1.0 0.14373948 -0.14373948 0.00000000 1.0 0.13415685 -0.13415685 0.00000000 1.0 0.12457422 -0.12457422 0.00000000 1.0 0.11499158 -0.11499158 0.00000000 1.0 0.10540895 -0.10540895 0.00000000 1.0 0.09582632 -0.09582632 0.00000000 1.0 0.08624369 -0.08624369 0.00000000 1.0 0.07666106 -0.07666106 0.00000000 1.0 0.06707842 -0.06707842 0.00000000 1.0 0.05749579 -0.05749579 0.00000000 1.0 0.04791316 -0.04791316 0.00000000 1.0 0.03833053 -0.03833053 0.00000000 1.0 0.02874790 -0.02874790 0.00000000 1.0 0.01916526 -0.01916526 0.00000000 1.0 0.00958263 -0.00958263 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01388889 -0.00000000 0.00000000 1.0 0.02777778 -0.00000000 0.00000000 1.0 0.04166667 -0.00000000 0.00000000 1.0 0.05555556 -0.00000000 0.00000000 1.0 0.06944444 0.00000000 -0.00000000 1.0 0.08333333 -0.00000000 0.00000000 1.0 0.09722222 0.00000000 0.00000000 1.0 0.11111111 -0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13888889 0.00000000 -0.00000000 1.0 0.15277778 0.00000000 -0.00000000 1.0 0.16666667 -0.00000000 0.00000000 1.0 0.18055556 -0.00000000 -0.00000000 1.0 0.19444444 0.00000000 0.00000000 1.0 0.20833333 0.00000000 0.00000000 1.0 0.22222222 -0.00000000 0.00000000 1.0 0.23611111 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26388889 0.00000000 0.00000000 1.0 0.27777778 0.00000000 -0.00000000 1.0 0.29166667 0.00000000 0.00000000 1.0 0.30555556 0.00000000 -0.00000000 1.0 0.31944444 -0.00000000 -0.00000000 1.0 0.33333333 -0.00000000 0.00000000 1.0 0.34722222 -0.00000000 0.00000000 1.0 0.36111111 -0.00000000 -0.00000000 1.0 0.37500000 0.00000000 -0.00000000 1.0 0.38888889 0.00000000 0.00000000 1.0 0.40277778 0.00000000 0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.43055556 0.00000000 0.00000000 1.0 0.44444444 -0.00000000 0.00000000 1.0 0.45833333 -0.00000000 0.00000000 1.0 0.47222222 0.00000000 0.00000000 1.0 0.48611111 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.49090909 0.00000000 0.49090909 1.0 0.48181818 0.00000000 0.48181818 1.0 0.47272727 0.00000000 0.47272727 1.0 0.46363636 0.00000000 0.46363636 1.0 0.45454545 0.00000000 0.45454545 1.0 0.44545455 0.00000000 0.44545455 1.0 0.43636364 0.00000000 0.43636364 1.0 0.42727273 0.00000000 0.42727273 1.0 0.41818182 0.00000000 0.41818182 1.0 0.40909091 0.00000000 0.40909091 1.0 0.40000000 0.00000000 0.40000000 1.0 0.39090909 0.00000000 0.39090909 1.0 0.38181818 0.00000000 0.38181818 1.0 0.37272727 0.00000000 0.37272727 1.0 0.36363636 0.00000000 0.36363636 1.0 0.35454545 0.00000000 0.35454545 1.0 0.34545455 0.00000000 0.34545455 1.0 0.33636364 0.00000000 0.33636364 1.0 0.32727273 -0.00000000 0.32727273 1.0 0.31818182 0.00000000 0.31818182 1.0 0.30909091 -0.00000000 0.30909091 1.0 0.30000000 0.00000000 0.30000000 1.0 0.29090909 0.00000000 0.29090909 1.0 0.28181818 0.00000000 0.28181818 1.0 0.27272727 0.00000000 0.27272727 1.0 0.26363636 -0.00000000 0.26363636 1.0 0.25454545 0.00000000 0.25454545 1.0 0.24545455 0.00000000 0.24545455 1.0 0.23636364 0.00000000 0.23636364 1.0 0.22727273 0.00000000 0.22727273 1.0 0.21818182 0.00000000 0.21818182 1.0 0.20909091 0.00000000 0.20909091 1.0 0.20000000 0.00000000 0.20000000 1.0 0.19090909 0.00000000 0.19090909 1.0 0.18181818 0.00000000 0.18181818 1.0 0.17272727 -0.00000000 0.17272727 1.0 0.16363636 -0.00000000 0.16363636 1.0 0.15454545 -0.00000000 0.15454545 1.0 0.14545455 0.00000000 0.14545455 1.0 0.13636364 0.00000000 0.13636364 1.0 0.12727273 0.00000000 0.12727273 1.0 0.11818182 0.00000000 0.11818182 1.0 0.10909091 0.00000000 0.10909091 1.0 0.10000000 -0.00000000 0.10000000 1.0 0.09090909 0.00000000 0.09090909 1.0 0.08181818 0.00000000 0.08181818 1.0 0.07272727 0.00000000 0.07272727 1.0 0.06363636 -0.00000000 0.06363636 1.0 0.05454545 -0.00000000 0.05454545 1.0 0.04545455 0.00000000 0.04545455 1.0 0.03636364 -0.00000000 0.03636364 1.0 0.02727273 -0.00000000 0.02727273 1.0 0.01818182 -0.00000000 0.01818182 1.0 0.00909091 0.00000000 0.00909091 1.0 0.00000000 0.00000000 0.00000000 1.0