! 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) = 10.6335867721421984 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = 0.5093202417428051 celldm(5) = 0.5093202417428051 celldm(6) = 0.5093202417428052 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 0.00884612 -0.00884612 1.0 0.50000000 0.01769225 -0.01769225 1.0 0.50000000 0.02653837 -0.02653837 1.0 0.50000000 0.03538449 -0.03538449 1.0 0.50000000 0.04423062 -0.04423062 1.0 0.50000000 0.05307674 -0.05307674 1.0 0.50000000 0.06192286 -0.06192286 1.0 0.50000000 0.07076899 -0.07076899 1.0 0.50000000 0.07961511 -0.07961511 1.0 0.50000000 0.08846123 -0.08846123 1.0 0.50000000 0.09730736 -0.09730736 1.0 0.50000000 0.10615348 -0.10615348 1.0 0.50000000 0.11499960 -0.11499960 1.0 0.50000000 0.12384573 -0.12384573 1.0 0.50000000 0.13269185 -0.13269185 1.0 0.50000000 0.14153797 -0.14153797 1.0 0.50000000 0.15038410 -0.15038410 1.0 0.50000000 0.15923022 -0.15923022 1.0 0.50000000 0.16807634 -0.16807634 1.0 0.50000000 0.17692247 -0.17692247 1.0 0.50000000 0.18576859 -0.18576859 1.0 0.50000000 0.19461472 -0.19461472 1.0 0.50000000 0.20346084 -0.20346084 1.0 0.50000000 0.21230696 -0.21230696 1.0 0.50000000 0.22115309 -0.22115309 1.0 0.50000000 0.22999921 -0.22999921 1.0 0.50000000 0.23884533 -0.23884533 1.0 0.50000000 0.24769146 -0.24769146 1.0 0.75230854 0.50000000 0.24769146 1.0 0.74360825 0.50000000 0.25639175 1.0 0.73490795 0.50000000 0.26509205 1.0 0.72620766 0.50000000 0.27379234 1.0 0.71750737 0.50000000 0.28249263 1.0 0.70880707 0.50000000 0.29119293 1.0 0.70010678 0.50000000 0.29989322 1.0 0.69140648 0.50000000 0.30859352 1.0 0.68270619 0.50000000 0.31729381 1.0 0.67400589 0.50000000 0.32599411 1.0 0.66530560 0.50000000 0.33469440 1.0 0.65660530 0.50000000 0.34339470 1.0 0.64790501 0.50000000 0.35209499 1.0 0.63920471 0.50000000 0.36079529 1.0 0.63050442 0.50000000 0.36949558 1.0 0.62180412 0.50000000 0.37819588 1.0 0.61310383 0.50000000 0.38689617 1.0 0.60440354 0.50000000 0.39559646 1.0 0.59570324 0.50000000 0.40429676 1.0 0.58700295 0.50000000 0.41299705 1.0 0.57830265 0.50000000 0.42169735 1.0 0.56960236 0.50000000 0.43039764 1.0 0.56090206 0.50000000 0.43909794 1.0 0.55220177 0.50000000 0.44779823 1.0 0.54350147 0.50000000 0.45649853 1.0 0.53480118 0.50000000 0.46519882 1.0 0.52610088 0.50000000 0.47389912 1.0 0.51740059 0.50000000 0.48259941 1.0 0.50870029 0.50000000 0.49129971 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 0.00869409 -0.00000000 -0.00869409 1.0 0.01738817 -0.00000000 -0.01738817 1.0 0.02608226 -0.00000000 -0.02608226 1.0 0.03477635 -0.00000000 -0.03477635 1.0 0.04347043 0.00000000 -0.04347043 1.0 0.05216452 -0.00000000 -0.05216452 1.0 0.06085861 0.00000000 -0.06085861 1.0 0.06955269 -0.00000000 -0.06955269 1.0 0.07824678 0.00000000 -0.07824678 1.0 0.08694087 0.00000000 -0.08694087 1.0 0.09563495 0.00000000 -0.09563495 1.0 0.10432904 -0.00000000 -0.10432904 1.0 0.11302313 0.00000000 -0.11302313 1.0 0.12171721 0.00000000 -0.12171721 1.0 0.13041130 0.00000000 -0.13041130 1.0 0.13910539 -0.00000000 -0.13910539 1.0 0.14779947 0.00000000 -0.14779947 1.0 0.15649356 0.00000000 -0.15649356 1.0 0.16518765 -0.00000000 -0.16518765 1.0 0.17388173 0.00000000 -0.17388173 1.0 0.18257582 -0.00000000 -0.18257582 1.0 0.19126991 0.00000000 -0.19126991 1.0 0.19996399 -0.00000000 -0.19996399 1.0 0.20865808 -0.00000000 -0.20865808 1.0 0.21735217 0.00000000 -0.21735217 1.0 0.22604625 0.00000000 -0.22604625 1.0 0.23474034 -0.00000000 -0.23474034 1.0 0.24343443 0.00000000 -0.24343443 1.0 0.25212851 0.00000000 -0.25212851 1.0 0.26082260 0.00000000 -0.26082260 1.0 0.26951669 0.00000000 -0.26951669 1.0 0.27821077 -0.00000000 -0.27821077 1.0 0.28690486 -0.00000000 -0.28690486 1.0 0.29559895 0.00000000 -0.29559895 1.0 0.30429303 -0.00000000 -0.30429303 1.0 0.31298712 0.00000000 -0.31298712 1.0 0.32168121 0.00000000 -0.32168121 1.0 0.33037529 -0.00000000 -0.33037529 1.0 0.33906938 0.00000000 -0.33906938 1.0 0.34776347 0.00000000 -0.34776347 1.0 0.35645755 0.00000000 -0.35645755 1.0 0.36515164 -0.00000000 -0.36515164 1.0 0.37384573 -0.00000000 -0.37384573 1.0 0.62615427 0.37384573 0.00000000 1.0 0.61774399 0.38225601 0.00000000 1.0 0.60933370 0.39066630 0.00000000 1.0 0.60092342 0.39907658 0.00000000 1.0 0.59251313 0.40748687 0.00000000 1.0 0.58410285 0.41589715 0.00000000 1.0 0.57569256 0.42430744 0.00000000 1.0 0.56728228 0.43271772 0.00000000 1.0 0.55887199 0.44112801 0.00000000 1.0 0.55046171 0.44953829 0.00000000 1.0 0.54205142 0.45794858 0.00000000 1.0 0.53364114 0.46635886 0.00000000 1.0 0.52523085 0.47476915 0.00000000 1.0 0.51682057 0.48317943 0.00000000 1.0 0.50841028 0.49158972 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50901102 0.50901102 0.01769225 1.0 0.51802204 0.51802204 0.03538449 1.0 0.52703306 0.52703306 0.05307674 1.0 0.53604408 0.53604408 0.07076899 1.0 0.54505510 0.54505510 0.08846123 1.0 0.55406612 0.55406612 0.10615348 1.0 0.56307714 0.56307714 0.12384573 1.0 0.57208816 0.57208816 0.14153797 1.0 0.58109917 0.58109917 0.15923022 1.0 0.59011019 0.59011019 0.17692247 1.0 0.59912121 0.59912121 0.19461472 1.0 0.60813223 0.60813223 0.21230696 1.0 0.61714325 0.61714325 0.22999921 1.0 0.62615427 0.62615427 0.24769146 1.0 0.62615427 0.62615427 0.24769146 1.0 0.62110810 0.62110810 0.25778380 1.0 0.61606193 0.61606193 0.26787614 1.0 0.61101576 0.61101576 0.27796848 1.0 0.60596959 0.60596959 0.28806082 1.0 0.60092342 0.60092342 0.29815316 1.0 0.59587725 0.59587725 0.30824551 1.0 0.59083108 0.59083108 0.31833785 1.0 0.58578491 0.58578491 0.32843019 1.0 0.58073873 0.58073873 0.33852253 1.0 0.57569256 0.57569256 0.34861487 1.0 0.57064639 0.57064639 0.35870722 1.0 0.56560022 0.56560022 0.36879956 1.0 0.56055405 0.56055405 0.37889190 1.0 0.55550788 0.55550788 0.38898424 1.0 0.55046171 0.55046171 0.39907658 1.0 0.54541554 0.54541554 0.40916892 1.0 0.54036937 0.54036937 0.41926127 1.0 0.53532320 0.53532320 0.42935361 1.0 0.53027703 0.53027703 0.43944595 1.0 0.52523085 0.52523085 0.44953829 1.0 0.52018468 0.52018468 0.45963063 1.0 0.51513851 0.51513851 0.46972297 1.0 0.51009234 0.51009234 0.47981532 1.0 0.50504617 0.50504617 0.48990766 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51009234 0.01495383 0.01495383 1.0 0.52018468 0.02990766 0.02990766 1.0 0.53027703 0.04486149 0.04486149 1.0 0.54036937 0.05981532 0.05981532 1.0 0.55046171 0.07476915 0.07476915 1.0 0.56055405 0.08972297 0.08972297 1.0 0.57064639 0.10467680 0.10467680 1.0 0.58073873 0.11963063 0.11963063 1.0 0.59083108 0.13458446 0.13458446 1.0 0.60092342 0.14953829 0.14953829 1.0 0.61101576 0.16449212 0.16449212 1.0 0.62110810 0.17944595 0.17944595 1.0 0.63120044 0.19439978 0.19439978 1.0 0.64129278 0.20935361 0.20935361 1.0 0.65138513 0.22430744 0.22430744 1.0 0.66147747 0.23926127 0.23926127 1.0 0.67156981 0.25421509 0.25421509 1.0 0.68166215 0.26916892 0.26916892 1.0 0.69175449 0.28412275 0.28412275 1.0 0.70184684 0.29907658 0.29907658 1.0 0.71193918 0.31403041 0.31403041 1.0 0.72203152 0.32898424 0.32898424 1.0 0.73212386 0.34393807 0.34393807 1.0 0.74221620 0.35889190 0.35889190 1.0 0.75230854 0.37384573 0.37384573 1.0