! 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) = 10.6210726403552691 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5097353027349855 celldm(5) = 0.5097353027349855 celldm(6) = 0.5097353027349855 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 0.00884249 -0.00884249 1.0 0.50000000 0.01768497 -0.01768497 1.0 0.50000000 0.02652746 -0.02652746 1.0 0.50000000 0.03536995 -0.03536995 1.0 0.50000000 0.04421244 -0.04421244 1.0 0.50000000 0.05305492 -0.05305492 1.0 0.50000000 0.06189741 -0.06189741 1.0 0.50000000 0.07073990 -0.07073990 1.0 0.50000000 0.07958238 -0.07958238 1.0 0.50000000 0.08842487 -0.08842487 1.0 0.50000000 0.09726736 -0.09726736 1.0 0.50000000 0.10610985 -0.10610985 1.0 0.50000000 0.11495233 -0.11495233 1.0 0.50000000 0.12379482 -0.12379482 1.0 0.50000000 0.13263731 -0.13263731 1.0 0.50000000 0.14147979 -0.14147979 1.0 0.50000000 0.15032228 -0.15032228 1.0 0.50000000 0.15916477 -0.15916477 1.0 0.50000000 0.16800726 -0.16800726 1.0 0.50000000 0.17684974 -0.17684974 1.0 0.50000000 0.18569223 -0.18569223 1.0 0.50000000 0.19453472 -0.19453472 1.0 0.50000000 0.20337720 -0.20337720 1.0 0.50000000 0.21221969 -0.21221969 1.0 0.50000000 0.22106218 -0.22106218 1.0 0.50000000 0.22990467 -0.22990467 1.0 0.50000000 0.23874715 -0.23874715 1.0 0.50000000 0.24758964 -0.24758964 1.0 0.75241036 0.50000000 0.24758964 1.0 0.74370655 0.50000000 0.25629345 1.0 0.73500275 0.50000000 0.26499725 1.0 0.72629894 0.50000000 0.27370106 1.0 0.71759514 0.50000000 0.28240486 1.0 0.70889133 0.50000000 0.29110867 1.0 0.70018753 0.50000000 0.29981247 1.0 0.69148372 0.50000000 0.30851628 1.0 0.68277992 0.50000000 0.31722008 1.0 0.67407611 0.50000000 0.32592389 1.0 0.66537230 0.50000000 0.33462770 1.0 0.65666850 0.50000000 0.34333150 1.0 0.64796469 0.50000000 0.35203531 1.0 0.63926089 0.50000000 0.36073911 1.0 0.63055708 0.50000000 0.36944292 1.0 0.62185328 0.50000000 0.37814672 1.0 0.61314947 0.50000000 0.38685053 1.0 0.60444567 0.50000000 0.39555433 1.0 0.59574186 0.50000000 0.40425814 1.0 0.58703806 0.50000000 0.41296194 1.0 0.57833425 0.50000000 0.42166575 1.0 0.56963044 0.50000000 0.43036956 1.0 0.56092664 0.50000000 0.43907336 1.0 0.55222283 0.50000000 0.44777717 1.0 0.54351903 0.50000000 0.45648097 1.0 0.53481522 0.50000000 0.46518478 1.0 0.52611142 0.50000000 0.47388858 1.0 0.51740761 0.50000000 0.48259239 1.0 0.50870381 0.50000000 0.49129619 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 0.00869290 0.00000000 -0.00869290 1.0 0.01738581 0.00000000 -0.01738581 1.0 0.02607871 -0.00000000 -0.02607871 1.0 0.03477161 0.00000000 -0.03477161 1.0 0.04346451 0.00000000 -0.04346451 1.0 0.05215742 -0.00000000 -0.05215742 1.0 0.06085032 0.00000000 -0.06085032 1.0 0.06954322 0.00000000 -0.06954322 1.0 0.07823613 0.00000000 -0.07823613 1.0 0.08692903 0.00000000 -0.08692903 1.0 0.09562193 -0.00000000 -0.09562193 1.0 0.10431483 -0.00000000 -0.10431483 1.0 0.11300774 -0.00000000 -0.11300774 1.0 0.12170064 0.00000000 -0.12170064 1.0 0.13039354 0.00000000 -0.13039354 1.0 0.13908644 0.00000000 -0.13908644 1.0 0.14777935 -0.00000000 -0.14777935 1.0 0.15647225 0.00000000 -0.15647225 1.0 0.16516515 -0.00000000 -0.16516515 1.0 0.17385806 0.00000000 -0.17385806 1.0 0.18255096 0.00000000 -0.18255096 1.0 0.19124386 -0.00000000 -0.19124386 1.0 0.19993676 0.00000000 -0.19993676 1.0 0.20862967 -0.00000000 -0.20862967 1.0 0.21732257 0.00000000 -0.21732257 1.0 0.22601547 -0.00000000 -0.22601547 1.0 0.23470838 0.00000000 -0.23470838 1.0 0.24340128 0.00000000 -0.24340128 1.0 0.25209418 -0.00000000 -0.25209418 1.0 0.26078708 0.00000000 -0.26078708 1.0 0.26947999 0.00000000 -0.26947999 1.0 0.27817289 0.00000000 -0.27817289 1.0 0.28686579 0.00000000 -0.28686579 1.0 0.29555869 -0.00000000 -0.29555869 1.0 0.30425160 0.00000000 -0.30425160 1.0 0.31294450 0.00000000 -0.31294450 1.0 0.32163740 0.00000000 -0.32163740 1.0 0.33033031 -0.00000000 -0.33033031 1.0 0.33902321 0.00000000 -0.33902321 1.0 0.34771611 0.00000000 -0.34771611 1.0 0.35640901 -0.00000000 -0.35640901 1.0 0.36510192 0.00000000 -0.36510192 1.0 0.37379482 0.00000000 -0.37379482 1.0 0.62620518 0.37379482 0.00000000 1.0 0.61779150 0.38220850 0.00000000 1.0 0.60937782 0.39062218 0.00000000 1.0 0.60096414 0.39903586 0.00000000 1.0 0.59255047 0.40744953 0.00000000 1.0 0.58413679 0.41586321 0.00000000 1.0 0.57572311 0.42427689 0.00000000 1.0 0.56730943 0.43269057 0.00000000 1.0 0.55889575 0.44110425 0.00000000 1.0 0.55048207 0.44951793 0.00000000 1.0 0.54206839 0.45793161 0.00000000 1.0 0.53365471 0.46634529 0.00000000 1.0 0.52524104 0.47475896 0.00000000 1.0 0.51682736 0.48317264 0.00000000 1.0 0.50841368 0.49158632 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50901466 0.50901466 0.01768497 1.0 0.51802931 0.51802931 0.03536995 1.0 0.52704397 0.52704397 0.05305492 1.0 0.53605862 0.53605862 0.07073990 1.0 0.54507328 0.54507328 0.08842487 1.0 0.55408793 0.55408793 0.10610985 1.0 0.56310259 0.56310259 0.12379482 1.0 0.57211725 0.57211725 0.14147979 1.0 0.58113190 0.58113190 0.15916477 1.0 0.59014656 0.59014656 0.17684974 1.0 0.59916121 0.59916121 0.19453472 1.0 0.60817587 0.60817587 0.21221969 1.0 0.61719052 0.61719052 0.22990467 1.0 0.62620518 0.62620518 0.24758964 1.0 0.62620518 0.62620518 0.24758964 1.0 0.62115697 0.62115697 0.25768605 1.0 0.61610877 0.61610877 0.26778247 1.0 0.61106056 0.61106056 0.27787888 1.0 0.60601235 0.60601235 0.28797530 1.0 0.60096414 0.60096414 0.29807171 1.0 0.59591594 0.59591594 0.30816813 1.0 0.59086773 0.59086773 0.31826454 1.0 0.58581952 0.58581952 0.32836096 1.0 0.58077132 0.58077132 0.33845737 1.0 0.57572311 0.57572311 0.34855378 1.0 0.57067490 0.57067490 0.35865020 1.0 0.56562669 0.56562669 0.36874661 1.0 0.56057849 0.56057849 0.37884303 1.0 0.55553028 0.55553028 0.38893944 1.0 0.55048207 0.55048207 0.39903586 1.0 0.54543386 0.54543386 0.40913227 1.0 0.54038566 0.54038566 0.41922868 1.0 0.53533745 0.53533745 0.42932510 1.0 0.53028924 0.53028924 0.43942151 1.0 0.52524104 0.52524104 0.44951793 1.0 0.52019283 0.52019283 0.45961434 1.0 0.51514462 0.51514462 0.46971076 1.0 0.51009641 0.51009641 0.47980717 1.0 0.50504821 0.50504821 0.48990359 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51009641 0.01495179 0.01495179 1.0 0.52019283 0.02990359 0.02990359 1.0 0.53028924 0.04485538 0.04485538 1.0 0.54038566 0.05980717 0.05980717 1.0 0.55048207 0.07475896 0.07475896 1.0 0.56057849 0.08971076 0.08971076 1.0 0.57067490 0.10466255 0.10466255 1.0 0.58077132 0.11961434 0.11961434 1.0 0.59086773 0.13456614 0.13456614 1.0 0.60096414 0.14951793 0.14951793 1.0 0.61106056 0.16446972 0.16446972 1.0 0.62115697 0.17942151 0.17942151 1.0 0.63125339 0.19437331 0.19437331 1.0 0.64134980 0.20932510 0.20932510 1.0 0.65144622 0.22427689 0.22427689 1.0 0.66154263 0.23922868 0.23922868 1.0 0.67163904 0.25418048 0.25418048 1.0 0.68173546 0.26913227 0.26913227 1.0 0.69183187 0.28408406 0.28408406 1.0 0.70192829 0.29903586 0.29903586 1.0 0.71202470 0.31398765 0.31398765 1.0 0.72212112 0.32893944 0.32893944 1.0 0.73221753 0.34389123 0.34389123 1.0 0.74231395 0.35884303 0.35884303 1.0 0.75241036 0.37379482 0.37379482 1.0