! 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) = 10.6255603789435522 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5090404935644639 celldm(5) = 0.5090404935644639 celldm(6) = 0.5090404935644639 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 258 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 0.00884858 -0.00884858 1.0 0.50000000 0.01769715 -0.01769715 1.0 0.50000000 0.02654573 -0.02654573 1.0 0.50000000 0.03539430 -0.03539430 1.0 0.50000000 0.04424288 -0.04424288 1.0 0.50000000 0.05309146 -0.05309146 1.0 0.50000000 0.06194003 -0.06194003 1.0 0.50000000 0.07078861 -0.07078861 1.0 0.50000000 0.07963718 -0.07963718 1.0 0.50000000 0.08848576 -0.08848576 1.0 0.50000000 0.09733434 -0.09733434 1.0 0.50000000 0.10618291 -0.10618291 1.0 0.50000000 0.11503149 -0.11503149 1.0 0.50000000 0.12388006 -0.12388006 1.0 0.50000000 0.13272864 -0.13272864 1.0 0.50000000 0.14157721 -0.14157721 1.0 0.50000000 0.15042579 -0.15042579 1.0 0.50000000 0.15927437 -0.15927437 1.0 0.50000000 0.16812294 -0.16812294 1.0 0.50000000 0.17697152 -0.17697152 1.0 0.50000000 0.18582009 -0.18582009 1.0 0.50000000 0.19466867 -0.19466867 1.0 0.50000000 0.20351725 -0.20351725 1.0 0.50000000 0.21236582 -0.21236582 1.0 0.50000000 0.22121440 -0.22121440 1.0 0.50000000 0.23006297 -0.23006297 1.0 0.50000000 0.23891155 -0.23891155 1.0 0.50000000 0.24776013 -0.24776013 1.0 0.75223987 0.50000000 0.24776013 1.0 0.74354195 0.50000000 0.25645805 1.0 0.73484402 0.50000000 0.26515598 1.0 0.72614609 0.50000000 0.27385391 1.0 0.71744817 0.50000000 0.28255183 1.0 0.70875024 0.50000000 0.29124976 1.0 0.70005231 0.50000000 0.29994769 1.0 0.69135439 0.50000000 0.30864561 1.0 0.68265646 0.50000000 0.31734354 1.0 0.67395853 0.50000000 0.32604147 1.0 0.66526061 0.50000000 0.33473939 1.0 0.65656268 0.50000000 0.34343732 1.0 0.64786475 0.50000000 0.35213525 1.0 0.63916683 0.50000000 0.36083317 1.0 0.63046890 0.50000000 0.36953110 1.0 0.62177097 0.50000000 0.37822903 1.0 0.61307305 0.50000000 0.38692695 1.0 0.60437512 0.50000000 0.39562488 1.0 0.59567719 0.50000000 0.40432281 1.0 0.58697927 0.50000000 0.41302073 1.0 0.57828134 0.50000000 0.42171866 1.0 0.56958341 0.50000000 0.43041659 1.0 0.56088549 0.50000000 0.43911451 1.0 0.55218756 0.50000000 0.44781244 1.0 0.54348963 0.50000000 0.45651037 1.0 0.53479171 0.50000000 0.46520829 1.0 0.52609378 0.50000000 0.47390622 1.0 0.51739585 0.50000000 0.48260415 1.0 0.50869793 0.50000000 0.49130207 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48571429 0.48571429 0.48571429 1.0 0.47142857 0.47142857 0.47142857 1.0 0.45714286 0.45714286 0.45714286 1.0 0.44285714 0.44285714 0.44285714 1.0 0.42857143 0.42857143 0.42857143 1.0 0.41428571 0.41428571 0.41428571 1.0 0.40000000 0.40000000 0.40000000 1.0 0.38571429 0.38571429 0.38571429 1.0 0.37142857 0.37142857 0.37142857 1.0 0.35714286 0.35714286 0.35714286 1.0 0.34285714 0.34285714 0.34285714 1.0 0.32857143 0.32857143 0.32857143 1.0 0.31428571 0.31428571 0.31428571 1.0 0.30000000 0.30000000 0.30000000 1.0 0.28571429 0.28571429 0.28571429 1.0 0.27142857 0.27142857 0.27142857 1.0 0.25714286 0.25714286 0.25714286 1.0 0.24285714 0.24285714 0.24285714 1.0 0.22857143 0.22857143 0.22857143 1.0 0.21428571 0.21428571 0.21428571 1.0 0.20000000 0.20000000 0.20000000 1.0 0.18571429 0.18571429 0.18571429 1.0 0.17142857 0.17142857 0.17142857 1.0 0.15714286 0.15714286 0.15714286 1.0 0.14285714 0.14285714 0.14285714 1.0 0.12857143 0.12857143 0.12857143 1.0 0.11428571 0.11428571 0.11428571 1.0 0.10000000 0.10000000 0.10000000 1.0 0.08571429 0.08571429 0.08571429 1.0 0.07142857 0.07142857 0.07142857 1.0 0.05714286 0.05714286 0.05714286 1.0 0.04285714 0.04285714 0.04285714 1.0 0.02857143 0.02857143 0.02857143 1.0 0.01428571 0.01428571 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00869489 0.00000000 -0.00869489 1.0 0.01738977 0.00000000 -0.01738977 1.0 0.02608466 0.00000000 -0.02608466 1.0 0.03477954 0.00000000 -0.03477954 1.0 0.04347443 0.00000000 -0.04347443 1.0 0.05216931 0.00000000 -0.05216931 1.0 0.06086420 0.00000000 -0.06086420 1.0 0.06955908 0.00000000 -0.06955908 1.0 0.07825397 0.00000000 -0.07825397 1.0 0.08694885 0.00000000 -0.08694885 1.0 0.09564374 0.00000000 -0.09564374 1.0 0.10433862 0.00000000 -0.10433862 1.0 0.11303351 0.00000000 -0.11303351 1.0 0.12172839 0.00000000 -0.12172839 1.0 0.13042328 0.00000000 -0.13042328 1.0 0.13911816 0.00000000 -0.13911816 1.0 0.14781305 0.00000000 -0.14781305 1.0 0.15650793 0.00000000 -0.15650793 1.0 0.16520282 0.00000000 -0.16520282 1.0 0.17389770 0.00000000 -0.17389770 1.0 0.18259259 0.00000000 -0.18259259 1.0 0.19128747 0.00000000 -0.19128747 1.0 0.19998236 0.00000000 -0.19998236 1.0 0.20867724 0.00000000 -0.20867724 1.0 0.21737213 0.00000000 -0.21737213 1.0 0.22606701 0.00000000 -0.22606701 1.0 0.23476190 0.00000000 -0.23476190 1.0 0.24345679 0.00000000 -0.24345679 1.0 0.25215167 0.00000000 -0.25215167 1.0 0.26084656 0.00000000 -0.26084656 1.0 0.26954144 0.00000000 -0.26954144 1.0 0.27823633 0.00000000 -0.27823633 1.0 0.28693121 0.00000000 -0.28693121 1.0 0.29562610 0.00000000 -0.29562610 1.0 0.30432098 0.00000000 -0.30432098 1.0 0.31301587 0.00000000 -0.31301587 1.0 0.32171075 0.00000000 -0.32171075 1.0 0.33040564 0.00000000 -0.33040564 1.0 0.33910052 0.00000000 -0.33910052 1.0 0.34779541 0.00000000 -0.34779541 1.0 0.35649029 0.00000000 -0.35649029 1.0 0.36518518 0.00000000 -0.36518518 1.0 0.37388006 0.00000000 -0.37388006 1.0 0.62611994 0.37388006 0.00000000 1.0 0.61771194 0.38228806 0.00000000 1.0 0.60930395 0.39069605 0.00000000 1.0 0.60089595 0.39910405 0.00000000 1.0 0.59248795 0.40751205 0.00000000 1.0 0.58407996 0.41592004 0.00000000 1.0 0.57567196 0.42432804 0.00000000 1.0 0.56726397 0.43273603 0.00000000 1.0 0.55885597 0.44114403 0.00000000 1.0 0.55044797 0.44955203 0.00000000 1.0 0.54203998 0.45796002 0.00000000 1.0 0.53363198 0.46636802 0.00000000 1.0 0.52522399 0.47477601 0.00000000 1.0 0.51681599 0.48318401 0.00000000 1.0 0.50840800 0.49159200 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50900857 0.50900857 0.01769715 1.0 0.51801713 0.51801713 0.03539430 1.0 0.52702570 0.52702570 0.05309146 1.0 0.53603427 0.53603427 0.07078861 1.0 0.54504283 0.54504283 0.08848576 1.0 0.55405140 0.55405140 0.10618291 1.0 0.56305997 0.56305997 0.12388006 1.0 0.57206854 0.57206854 0.14157721 1.0 0.58107710 0.58107710 0.15927437 1.0 0.59008567 0.59008567 0.17697152 1.0 0.59909424 0.59909424 0.19466867 1.0 0.60810280 0.60810280 0.21236582 1.0 0.61711137 0.61711137 0.23006297 1.0 0.62611994 0.62611994 0.24776013 1.0 0.62611994 0.62611994 0.24776013 1.0 0.62107514 0.62107514 0.25784972 1.0 0.61603034 0.61603034 0.26793932 1.0 0.61098554 0.61098554 0.27802891 1.0 0.60594075 0.60594075 0.28811851 1.0 0.60089595 0.60089595 0.29820810 1.0 0.59585115 0.59585115 0.30829770 1.0 0.59080635 0.59080635 0.31838729 1.0 0.58576156 0.58576156 0.32847689 1.0 0.58071676 0.58071676 0.33856648 1.0 0.57567196 0.57567196 0.34865608 1.0 0.57062716 0.57062716 0.35874567 1.0 0.56558237 0.56558237 0.36883527 1.0 0.56053757 0.56053757 0.37892486 1.0 0.55549277 0.55549277 0.38901446 1.0 0.55044797 0.55044797 0.39910405 1.0 0.54540318 0.54540318 0.40919365 1.0 0.54035838 0.54035838 0.41928324 1.0 0.53531358 0.53531358 0.42937284 1.0 0.53026878 0.53026878 0.43946243 1.0 0.52522399 0.52522399 0.44955203 1.0 0.52017919 0.52017919 0.45964162 1.0 0.51513439 0.51513439 0.46973122 1.0 0.51008959 0.51008959 0.47982081 1.0 0.50504480 0.50504480 0.48991041 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51008959 0.01495520 0.01495520 1.0 0.52017919 0.02991041 0.02991041 1.0 0.53026878 0.04486561 0.04486561 1.0 0.54035838 0.05982081 0.05982081 1.0 0.55044797 0.07477601 0.07477601 1.0 0.56053757 0.08973122 0.08973122 1.0 0.57062716 0.10468642 0.10468642 1.0 0.58071676 0.11964162 0.11964162 1.0 0.59080635 0.13459682 0.13459682 1.0 0.60089595 0.14955203 0.14955203 1.0 0.61098554 0.16450723 0.16450723 1.0 0.62107514 0.17946243 0.17946243 1.0 0.63116473 0.19441763 0.19441763 1.0 0.64125433 0.20937284 0.20937284 1.0 0.65134392 0.22432804 0.22432804 1.0 0.66143352 0.23928324 0.23928324 1.0 0.67152311 0.25423844 0.25423844 1.0 0.68161271 0.26919365 0.26919365 1.0 0.69170230 0.28414885 0.28414885 1.0 0.70179190 0.29910405 0.29910405 1.0 0.71188149 0.31405925 0.31405925 1.0 0.72197109 0.32901446 0.32901446 1.0 0.73206068 0.34396966 0.34396966 1.0 0.74215028 0.35892486 0.35892486 1.0 0.75223987 0.37388006 0.37388006 1.0