! 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) = 10.6374806431931930 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5094542012047970 celldm(5) = 0.5094542012047970 celldm(6) = 0.5094542012047971 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 0.00884495 -0.00884495 1.0 0.50000000 0.01768990 -0.01768990 1.0 0.50000000 0.02653485 -0.02653485 1.0 0.50000000 0.03537980 -0.03537980 1.0 0.50000000 0.04422475 -0.04422475 1.0 0.50000000 0.05306970 -0.05306970 1.0 0.50000000 0.06191465 -0.06191465 1.0 0.50000000 0.07075960 -0.07075960 1.0 0.50000000 0.07960455 -0.07960455 1.0 0.50000000 0.08844949 -0.08844949 1.0 0.50000000 0.09729444 -0.09729444 1.0 0.50000000 0.10613939 -0.10613939 1.0 0.50000000 0.11498434 -0.11498434 1.0 0.50000000 0.12382929 -0.12382929 1.0 0.50000000 0.13267424 -0.13267424 1.0 0.50000000 0.14151919 -0.14151919 1.0 0.50000000 0.15036414 -0.15036414 1.0 0.50000000 0.15920909 -0.15920909 1.0 0.50000000 0.16805404 -0.16805404 1.0 0.50000000 0.17689899 -0.17689899 1.0 0.50000000 0.18574394 -0.18574394 1.0 0.50000000 0.19458889 -0.19458889 1.0 0.50000000 0.20343384 -0.20343384 1.0 0.50000000 0.21227879 -0.21227879 1.0 0.50000000 0.22112374 -0.22112374 1.0 0.50000000 0.22996869 -0.22996869 1.0 0.50000000 0.23881364 -0.23881364 1.0 0.50000000 0.24765859 -0.24765859 1.0 0.75234141 0.50000000 0.24765859 1.0 0.74363999 0.50000000 0.25636001 1.0 0.73493856 0.50000000 0.26506144 1.0 0.72623713 0.50000000 0.27376287 1.0 0.71753570 0.50000000 0.28246430 1.0 0.70883427 0.50000000 0.29116573 1.0 0.70013285 0.50000000 0.29986715 1.0 0.69143142 0.50000000 0.30856858 1.0 0.68272999 0.50000000 0.31727001 1.0 0.67402856 0.50000000 0.32597144 1.0 0.66532713 0.50000000 0.33467287 1.0 0.65662571 0.50000000 0.34337429 1.0 0.64792428 0.50000000 0.35207572 1.0 0.63922285 0.50000000 0.36077715 1.0 0.63052142 0.50000000 0.36947858 1.0 0.62181999 0.50000000 0.37818001 1.0 0.61311856 0.50000000 0.38688144 1.0 0.60441714 0.50000000 0.39558286 1.0 0.59571571 0.50000000 0.40428429 1.0 0.58701428 0.50000000 0.41298572 1.0 0.57831285 0.50000000 0.42168715 1.0 0.56961142 0.50000000 0.43038858 1.0 0.56091000 0.50000000 0.43909000 1.0 0.55220857 0.50000000 0.44779143 1.0 0.54350714 0.50000000 0.45649286 1.0 0.53480571 0.50000000 0.46519429 1.0 0.52610428 0.50000000 0.47389572 1.0 0.51740286 0.50000000 0.48259714 1.0 0.50870143 0.50000000 0.49129857 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 0.00869370 -0.00000000 -0.00869370 1.0 0.01738741 -0.00000000 -0.01738741 1.0 0.02608111 -0.00000000 -0.02608111 1.0 0.03477482 -0.00000000 -0.03477482 1.0 0.04346852 0.00000000 -0.04346852 1.0 0.05216223 -0.00000000 -0.05216223 1.0 0.06085593 0.00000000 -0.06085593 1.0 0.06954964 -0.00000000 -0.06954964 1.0 0.07824334 -0.00000000 -0.07824334 1.0 0.08693704 0.00000000 -0.08693704 1.0 0.09563075 0.00000000 -0.09563075 1.0 0.10432445 -0.00000000 -0.10432445 1.0 0.11301816 0.00000000 -0.11301816 1.0 0.12171186 0.00000000 -0.12171186 1.0 0.13040557 0.00000000 -0.13040557 1.0 0.13909927 -0.00000000 -0.13909927 1.0 0.14779298 0.00000000 -0.14779298 1.0 0.15648668 -0.00000000 -0.15648668 1.0 0.16518039 0.00000000 -0.16518039 1.0 0.17387409 0.00000000 -0.17387409 1.0 0.18256779 -0.00000000 -0.18256779 1.0 0.19126150 0.00000000 -0.19126150 1.0 0.19995520 0.00000000 -0.19995520 1.0 0.20864891 -0.00000000 -0.20864891 1.0 0.21734261 0.00000000 -0.21734261 1.0 0.22603632 0.00000000 -0.22603632 1.0 0.23473002 0.00000000 -0.23473002 1.0 0.24342373 0.00000000 -0.24342373 1.0 0.25211743 0.00000000 -0.25211743 1.0 0.26081113 0.00000000 -0.26081113 1.0 0.26950484 -0.00000000 -0.26950484 1.0 0.27819854 -0.00000000 -0.27819854 1.0 0.28689225 0.00000000 -0.28689225 1.0 0.29558595 0.00000000 -0.29558595 1.0 0.30427966 0.00000000 -0.30427966 1.0 0.31297336 -0.00000000 -0.31297336 1.0 0.32166707 0.00000000 -0.32166707 1.0 0.33036077 0.00000000 -0.33036077 1.0 0.33905448 -0.00000000 -0.33905448 1.0 0.34774818 0.00000000 -0.34774818 1.0 0.35644188 -0.00000000 -0.35644188 1.0 0.36513559 -0.00000000 -0.36513559 1.0 0.37382929 0.00000000 -0.37382929 1.0 0.62617071 0.37382929 0.00000000 1.0 0.61775933 0.38224067 0.00000000 1.0 0.60934795 0.39065205 0.00000000 1.0 0.60093657 0.39906343 0.00000000 1.0 0.59252519 0.40747481 0.00000000 1.0 0.58411380 0.41588620 0.00000000 1.0 0.57570242 0.42429758 0.00000000 1.0 0.56729104 0.43270896 0.00000000 1.0 0.55887966 0.44112034 0.00000000 1.0 0.55046828 0.44953172 0.00000000 1.0 0.54205690 0.45794310 0.00000000 1.0 0.53364552 0.46635448 0.00000000 1.0 0.52523414 0.47476586 0.00000000 1.0 0.51682276 0.48317724 0.00000000 1.0 0.50841138 0.49158862 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50901219 0.50901219 0.01768990 1.0 0.51802439 0.51802439 0.03537980 1.0 0.52703658 0.52703658 0.05306970 1.0 0.53604877 0.53604877 0.07075960 1.0 0.54506097 0.54506097 0.08844949 1.0 0.55407316 0.55407316 0.10613939 1.0 0.56308535 0.56308535 0.12382929 1.0 0.57209755 0.57209755 0.14151919 1.0 0.58110974 0.58110974 0.15920909 1.0 0.59012193 0.59012193 0.17689899 1.0 0.59913413 0.59913413 0.19458889 1.0 0.60814632 0.60814632 0.21227879 1.0 0.61715851 0.61715851 0.22996869 1.0 0.62617071 0.62617071 0.24765859 1.0 0.62617071 0.62617071 0.24765859 1.0 0.62112388 0.62112388 0.25775224 1.0 0.61607705 0.61607705 0.26784590 1.0 0.61103022 0.61103022 0.27793956 1.0 0.60598339 0.60598339 0.28803321 1.0 0.60093657 0.60093657 0.29812687 1.0 0.59588974 0.59588974 0.30822053 1.0 0.59084291 0.59084291 0.31831418 1.0 0.58579608 0.58579608 0.32840784 1.0 0.58074925 0.58074925 0.33850149 1.0 0.57570242 0.57570242 0.34859515 1.0 0.57065560 0.57065560 0.35868881 1.0 0.56560877 0.56560877 0.36878246 1.0 0.56056194 0.56056194 0.37887612 1.0 0.55551511 0.55551511 0.38896978 1.0 0.55046828 0.55046828 0.39906343 1.0 0.54542145 0.54542145 0.40915709 1.0 0.54037463 0.54037463 0.41925075 1.0 0.53532780 0.53532780 0.42934440 1.0 0.53028097 0.53028097 0.43943806 1.0 0.52523414 0.52523414 0.44953172 1.0 0.52018731 0.52018731 0.45962537 1.0 0.51514048 0.51514048 0.46971903 1.0 0.51009366 0.51009366 0.47981269 1.0 0.50504683 0.50504683 0.48990634 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51009366 0.01495317 0.01495317 1.0 0.52018731 0.02990634 0.02990634 1.0 0.53028097 0.04485952 0.04485952 1.0 0.54037463 0.05981269 0.05981269 1.0 0.55046828 0.07476586 0.07476586 1.0 0.56056194 0.08971903 0.08971903 1.0 0.57065560 0.10467220 0.10467220 1.0 0.58074925 0.11962537 0.11962537 1.0 0.59084291 0.13457855 0.13457855 1.0 0.60093657 0.14953172 0.14953172 1.0 0.61103022 0.16448489 0.16448489 1.0 0.62112388 0.17943806 0.17943806 1.0 0.63121754 0.19439123 0.19439123 1.0 0.64131119 0.20934440 0.20934440 1.0 0.65140485 0.22429758 0.22429758 1.0 0.66149851 0.23925075 0.23925075 1.0 0.67159216 0.25420392 0.25420392 1.0 0.68168582 0.26915709 0.26915709 1.0 0.69177947 0.28411026 0.28411026 1.0 0.70187313 0.29906343 0.29906343 1.0 0.71196679 0.31401661 0.31401661 1.0 0.72206044 0.32896978 0.32896978 1.0 0.73215410 0.34392295 0.34392295 1.0 0.74224776 0.35887612 0.35887612 1.0 0.75234141 0.37382929 0.37382929 1.0