! Pwscf input file created with ciftopw.py ! Compound: FeBiO3 &control calculation = 'bands' prefix = 'FeBiO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6488803595957808 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5098434881093046 celldm(5) = 0.5098434881093046 celldm(6) = 0.5098434881093046 nat = 10 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi_MT_PBE.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 256 0.00000000 0.00000000 0.00000000 1.0 0.01428571 0.00000000 0.00000000 1.0 0.02857143 0.00000000 0.00000000 1.0 0.04285714 0.00000000 -0.00000000 1.0 0.05714286 0.00000000 0.00000000 1.0 0.07142857 0.00000000 -0.00000000 1.0 0.08571429 0.00000000 -0.00000000 1.0 0.10000000 0.00000000 -0.00000000 1.0 0.11428571 0.00000000 0.00000000 1.0 0.12857143 0.00000000 0.00000000 1.0 0.14285714 0.00000000 -0.00000000 1.0 0.15714286 0.00000000 -0.00000000 1.0 0.17142857 0.00000000 -0.00000000 1.0 0.18571429 0.00000000 0.00000000 1.0 0.20000000 0.00000000 -0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.22857143 0.00000000 0.00000000 1.0 0.24285714 0.00000000 -0.00000000 1.0 0.25714286 0.00000000 0.00000000 1.0 0.27142857 0.00000000 0.00000000 1.0 0.28571429 0.00000000 -0.00000000 1.0 0.30000000 0.00000000 -0.00000000 1.0 0.31428571 0.00000000 -0.00000000 1.0 0.32857143 0.00000000 -0.00000000 1.0 0.34285714 0.00000000 -0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.37142857 0.00000000 0.00000000 1.0 0.38571429 0.00000000 -0.00000000 1.0 0.40000000 0.00000000 -0.00000000 1.0 0.41428571 0.00000000 -0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.44285714 -0.00000000 -0.00000000 1.0 0.45714286 0.00000000 0.00000000 1.0 0.47142857 0.00000000 -0.00000000 1.0 0.48571429 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.00884154 -0.00884154 1.0 0.50000000 0.01768308 -0.01768308 1.0 0.50000000 0.02652462 -0.02652462 1.0 0.50000000 0.03536616 -0.03536616 1.0 0.50000000 0.04420770 -0.04420770 1.0 0.50000000 0.05304924 -0.05304924 1.0 0.50000000 0.06189078 -0.06189078 1.0 0.50000000 0.07073232 -0.07073232 1.0 0.50000000 0.07957386 -0.07957386 1.0 0.50000000 0.08841540 -0.08841540 1.0 0.50000000 0.09725694 -0.09725694 1.0 0.50000000 0.10609848 -0.10609848 1.0 0.50000000 0.11494002 -0.11494002 1.0 0.50000000 0.12378156 -0.12378156 1.0 0.50000000 0.13262310 -0.13262310 1.0 0.50000000 0.14146464 -0.14146464 1.0 0.50000000 0.15030618 -0.15030618 1.0 0.50000000 0.15914772 -0.15914772 1.0 0.50000000 0.16798926 -0.16798926 1.0 0.50000000 0.17683080 -0.17683080 1.0 0.50000000 0.18567234 -0.18567234 1.0 0.50000000 0.19451388 -0.19451388 1.0 0.50000000 0.20335542 -0.20335542 1.0 0.50000000 0.21219696 -0.21219696 1.0 0.50000000 0.22103850 -0.22103850 1.0 0.50000000 0.22988004 -0.22988004 1.0 0.50000000 0.23872158 -0.23872158 1.0 0.50000000 0.24756312 -0.24756312 1.0 0.75243688 0.50000000 0.24756312 1.0 0.74373216 0.50000000 0.25626784 1.0 0.73502744 0.50000000 0.26497256 1.0 0.72632272 0.50000000 0.27367728 1.0 0.71761800 0.50000000 0.28238200 1.0 0.70891328 0.50000000 0.29108672 1.0 0.70020856 0.50000000 0.29979144 1.0 0.69150384 0.50000000 0.30849616 1.0 0.68279912 0.50000000 0.31720088 1.0 0.67409440 0.50000000 0.32590560 1.0 0.66538968 0.50000000 0.33461032 1.0 0.65668496 0.50000000 0.34331504 1.0 0.64798024 0.50000000 0.35201976 1.0 0.63927552 0.50000000 0.36072448 1.0 0.63057080 0.50000000 0.36942920 1.0 0.62186608 0.50000000 0.37813392 1.0 0.61316136 0.50000000 0.38683864 1.0 0.60445664 0.50000000 0.39554336 1.0 0.59575192 0.50000000 0.40424808 1.0 0.58704720 0.50000000 0.41295280 1.0 0.57834248 0.50000000 0.42165752 1.0 0.56963776 0.50000000 0.43036224 1.0 0.56093304 0.50000000 0.43906696 1.0 0.55222832 0.50000000 0.44777168 1.0 0.54352360 0.50000000 0.45647640 1.0 0.53481888 0.50000000 0.46518112 1.0 0.52611416 0.50000000 0.47388584 1.0 0.51740944 0.50000000 0.48259056 1.0 0.50870472 0.50000000 0.49129528 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48529412 0.48529412 0.48529412 1.0 0.47058824 0.47058824 0.47058824 1.0 0.45588235 0.45588235 0.45588235 1.0 0.44117647 0.44117647 0.44117647 1.0 0.42647059 0.42647059 0.42647059 1.0 0.41176471 0.41176471 0.41176471 1.0 0.39705882 0.39705882 0.39705882 1.0 0.38235294 0.38235294 0.38235294 1.0 0.36764706 0.36764706 0.36764706 1.0 0.35294118 0.35294118 0.35294118 1.0 0.33823529 0.33823529 0.33823529 1.0 0.32352941 0.32352941 0.32352941 1.0 0.30882353 0.30882353 0.30882353 1.0 0.29411765 0.29411765 0.29411765 1.0 0.27941176 0.27941176 0.27941176 1.0 0.26470588 0.26470588 0.26470588 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23529412 0.23529412 0.23529412 1.0 0.22058824 0.22058824 0.22058824 1.0 0.20588235 0.20588235 0.20588235 1.0 0.19117647 0.19117647 0.19117647 1.0 0.17647059 0.17647059 0.17647059 1.0 0.16176471 0.16176471 0.16176471 1.0 0.14705882 0.14705882 0.14705882 1.0 0.13235294 0.13235294 0.13235294 1.0 0.11764706 0.11764706 0.11764706 1.0 0.10294118 0.10294118 0.10294118 1.0 0.08823529 0.08823529 0.08823529 1.0 0.07352941 0.07352941 0.07352941 1.0 0.05882353 0.05882353 0.05882353 1.0 0.04411765 0.04411765 0.04411765 1.0 0.02941176 0.02941176 0.02941176 1.0 0.01470588 0.01470588 0.01470588 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00869259 0.00000000 -0.00869259 1.0 0.01738519 0.00000000 -0.01738519 1.0 0.02607778 0.00000000 -0.02607778 1.0 0.03477038 0.00000000 -0.03477038 1.0 0.04346297 0.00000000 -0.04346297 1.0 0.05215557 0.00000000 -0.05215557 1.0 0.06084816 0.00000000 -0.06084816 1.0 0.06954075 0.00000000 -0.06954075 1.0 0.07823335 0.00000000 -0.07823335 1.0 0.08692594 0.00000000 -0.08692594 1.0 0.09561854 0.00000000 -0.09561854 1.0 0.10431113 0.00000000 -0.10431113 1.0 0.11300373 0.00000000 -0.11300373 1.0 0.12169632 0.00000000 -0.12169632 1.0 0.13038892 0.00000000 -0.13038892 1.0 0.13908151 0.00000000 -0.13908151 1.0 0.14777410 0.00000000 -0.14777410 1.0 0.15646670 0.00000000 -0.15646670 1.0 0.16515929 0.00000000 -0.16515929 1.0 0.17385189 0.00000000 -0.17385189 1.0 0.18254448 0.00000000 -0.18254448 1.0 0.19123708 0.00000000 -0.19123708 1.0 0.19992967 0.00000000 -0.19992967 1.0 0.20862226 0.00000000 -0.20862226 1.0 0.21731486 0.00000000 -0.21731486 1.0 0.22600745 0.00000000 -0.22600745 1.0 0.23470005 0.00000000 -0.23470005 1.0 0.24339264 0.00000000 -0.24339264 1.0 0.25208524 0.00000000 -0.25208524 1.0 0.26077783 0.00000000 -0.26077783 1.0 0.26947043 0.00000000 -0.26947043 1.0 0.27816302 0.00000000 -0.27816302 1.0 0.28685561 0.00000000 -0.28685561 1.0 0.29554821 0.00000000 -0.29554821 1.0 0.30424080 0.00000000 -0.30424080 1.0 0.31293340 0.00000000 -0.31293340 1.0 0.32162599 -0.00000000 -0.32162599 1.0 0.33031859 0.00000000 -0.33031859 1.0 0.33901118 0.00000000 -0.33901118 1.0 0.34770377 0.00000000 -0.34770377 1.0 0.35639637 0.00000000 -0.35639637 1.0 0.36508896 0.00000000 -0.36508896 1.0 0.37378156 0.00000000 -0.37378156 1.0 0.62621844 0.37378156 -0.00000000 1.0 0.61780388 0.38219612 -0.00000000 1.0 0.60938932 0.39061068 -0.00000000 1.0 0.60097475 0.39902525 -0.00000000 1.0 0.59256019 0.40743981 -0.00000000 1.0 0.58414563 0.41585437 -0.00000000 1.0 0.57573107 0.42426893 -0.00000000 1.0 0.56731650 0.43268350 -0.00000000 1.0 0.55890194 0.44109806 -0.00000000 1.0 0.55048738 0.44951262 -0.00000000 1.0 0.54207281 0.45792719 -0.00000000 1.0 0.53365825 0.46634175 -0.00000000 1.0 0.52524369 0.47475631 -0.00000000 1.0 0.51682913 0.48317087 -0.00000000 1.0 0.50841456 0.49158544 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50901560 0.50901560 0.01768308 1.0 0.51803121 0.51803121 0.03536616 1.0 0.52704681 0.52704681 0.05304924 1.0 0.53606241 0.53606241 0.07073232 1.0 0.54507802 0.54507802 0.08841540 1.0 0.55409362 0.55409362 0.10609848 1.0 0.56310922 0.56310922 0.12378156 1.0 0.57212482 0.57212482 0.14146464 1.0 0.58114043 0.58114043 0.15914772 1.0 0.59015603 0.59015603 0.17683080 1.0 0.59917163 0.59917163 0.19451388 1.0 0.60818724 0.60818724 0.21219696 1.0 0.61720284 0.61720284 0.22988004 1.0 0.62621844 0.62621844 0.24756312 1.0 0.62621844 0.62621844 0.24756312 1.0 0.62116970 0.62116970 0.25766059 1.0 0.61612097 0.61612097 0.26775807 1.0 0.61107223 0.61107223 0.27785554 1.0 0.60602349 0.60602349 0.28795302 1.0 0.60097475 0.60097475 0.29805049 1.0 0.59592602 0.59592602 0.30814797 1.0 0.59087728 0.59087728 0.31824544 1.0 0.58582854 0.58582854 0.32834292 1.0 0.58077980 0.58077980 0.33844039 1.0 0.57573107 0.57573107 0.34853787 1.0 0.57068233 0.57068233 0.35863534 1.0 0.56563359 0.56563359 0.36873282 1.0 0.56058485 0.56058485 0.37883030 1.0 0.55553611 0.55553611 0.38892777 1.0 0.55048738 0.55048738 0.39902525 1.0 0.54543864 0.54543864 0.40912272 1.0 0.54038990 0.54038990 0.41922020 1.0 0.53534116 0.53534116 0.42931767 1.0 0.53029243 0.53029243 0.43941515 1.0 0.52524369 0.52524369 0.44951262 1.0 0.52019495 0.52019495 0.45961010 1.0 0.51514621 0.51514621 0.46970757 1.0 0.51009748 0.51009748 0.47980505 1.0 0.50504874 0.50504874 0.48990252 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.51051820 0.01557423 0.01557423 1.0 0.52103641 0.03114846 0.03114846 1.0 0.53155461 0.04672269 0.04672269 1.0 0.54207281 0.06229693 0.06229693 1.0 0.55259102 0.07787116 0.07787116 1.0 0.56310922 0.09344539 0.09344539 1.0 0.57362742 0.10901962 0.10901962 1.0 0.58414563 0.12459385 0.12459385 1.0 0.59466383 0.14016808 0.14016808 1.0 0.60518204 0.15574232 0.15574232 1.0 0.61570024 0.17131655 0.17131655 1.0 0.62621844 0.18689078 0.18689078 1.0 0.63673665 0.20246501 0.20246501 1.0 0.64725485 0.21803924 0.21803924 1.0 0.65777305 0.23361347 0.23361347 1.0 0.66829126 0.24918771 0.24918771 1.0 0.67880946 0.26476194 0.26476194 1.0 0.68932766 0.28033617 0.28033617 1.0 0.69984587 0.29591040 0.29591040 1.0 0.71036407 0.31148463 0.31148463 1.0 0.72088227 0.32705886 0.32705886 1.0 0.73140048 0.34263309 0.34263309 1.0 0.74191868 0.35820733 0.35820733 1.0 0.75243688 0.37378156 0.37378156 1.0