! 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) = 10.6539720288686368 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5075697165321541 celldm(5) = 0.5075697165321541 celldm(6) = 0.5075697165321541 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 257 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 0.00886149 -0.00886149 1.0 0.50000000 0.01772298 -0.01772298 1.0 0.50000000 0.02658448 -0.02658448 1.0 0.50000000 0.03544597 -0.03544597 1.0 0.50000000 0.04430746 -0.04430746 1.0 0.50000000 0.05316895 -0.05316895 1.0 0.50000000 0.06203045 -0.06203045 1.0 0.50000000 0.07089194 -0.07089194 1.0 0.50000000 0.07975343 -0.07975343 1.0 0.50000000 0.08861492 -0.08861492 1.0 0.50000000 0.09747642 -0.09747642 1.0 0.50000000 0.10633791 -0.10633791 1.0 0.50000000 0.11519940 -0.11519940 1.0 0.50000000 0.12406089 -0.12406089 1.0 0.50000000 0.13292239 -0.13292239 1.0 0.50000000 0.14178388 -0.14178388 1.0 0.50000000 0.15064537 -0.15064537 1.0 0.50000000 0.15950686 -0.15950686 1.0 0.50000000 0.16836836 -0.16836836 1.0 0.50000000 0.17722985 -0.17722985 1.0 0.50000000 0.18609134 -0.18609134 1.0 0.50000000 0.19495283 -0.19495283 1.0 0.50000000 0.20381433 -0.20381433 1.0 0.50000000 0.21267582 -0.21267582 1.0 0.50000000 0.22153731 -0.22153731 1.0 0.50000000 0.23039880 -0.23039880 1.0 0.50000000 0.23926030 -0.23926030 1.0 0.50000000 0.24812179 -0.24812179 1.0 0.75187821 0.50000000 0.24812179 1.0 0.74319276 0.50000000 0.25680724 1.0 0.73450730 0.50000000 0.26549270 1.0 0.72582184 0.50000000 0.27417816 1.0 0.71713639 0.50000000 0.28286361 1.0 0.70845093 0.50000000 0.29154907 1.0 0.69976548 0.50000000 0.30023452 1.0 0.69108002 0.50000000 0.30891998 1.0 0.68239457 0.50000000 0.31760543 1.0 0.67370911 0.50000000 0.32629089 1.0 0.66502366 0.50000000 0.33497634 1.0 0.65633820 0.50000000 0.34366180 1.0 0.64765274 0.50000000 0.35234726 1.0 0.63896729 0.50000000 0.36103271 1.0 0.63028183 0.50000000 0.36971817 1.0 0.62159638 0.50000000 0.37840362 1.0 0.61291092 0.50000000 0.38708908 1.0 0.60422547 0.50000000 0.39577453 1.0 0.59554001 0.50000000 0.40445999 1.0 0.58685456 0.50000000 0.41314544 1.0 0.57816910 0.50000000 0.42183090 1.0 0.56948364 0.50000000 0.43051636 1.0 0.56079819 0.50000000 0.43920181 1.0 0.55211273 0.50000000 0.44788727 1.0 0.54342728 0.50000000 0.45657272 1.0 0.53474182 0.50000000 0.46525818 1.0 0.52605637 0.50000000 0.47394363 1.0 0.51737091 0.50000000 0.48262909 1.0 0.50868546 0.50000000 0.49131454 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 0.00869909 0.00000000 -0.00869909 1.0 0.01739818 0.00000000 -0.01739818 1.0 0.02609727 -0.00000000 -0.02609727 1.0 0.03479636 0.00000000 -0.03479636 1.0 0.04349545 -0.00000000 -0.04349545 1.0 0.05219454 -0.00000000 -0.05219454 1.0 0.06089363 -0.00000000 -0.06089363 1.0 0.06959272 0.00000000 -0.06959272 1.0 0.07829182 0.00000000 -0.07829182 1.0 0.08699091 -0.00000000 -0.08699091 1.0 0.09569000 0.00000000 -0.09569000 1.0 0.10438909 -0.00000000 -0.10438909 1.0 0.11308818 -0.00000000 -0.11308818 1.0 0.12178727 -0.00000000 -0.12178727 1.0 0.13048636 -0.00000000 -0.13048636 1.0 0.13918545 0.00000000 -0.13918545 1.0 0.14788454 -0.00000000 -0.14788454 1.0 0.15658363 0.00000000 -0.15658363 1.0 0.16528272 -0.00000000 -0.16528272 1.0 0.17398181 -0.00000000 -0.17398181 1.0 0.18268090 -0.00000000 -0.18268090 1.0 0.19137999 0.00000000 -0.19137999 1.0 0.20007908 0.00000000 -0.20007908 1.0 0.20877817 -0.00000000 -0.20877817 1.0 0.21747726 -0.00000000 -0.21747726 1.0 0.22617635 -0.00000000 -0.22617635 1.0 0.23487545 0.00000000 -0.23487545 1.0 0.24357454 -0.00000000 -0.24357454 1.0 0.25227363 0.00000000 -0.25227363 1.0 0.26097272 -0.00000000 -0.26097272 1.0 0.26967181 0.00000000 -0.26967181 1.0 0.27837090 0.00000000 -0.27837090 1.0 0.28706999 -0.00000000 -0.28706999 1.0 0.29576908 -0.00000000 -0.29576908 1.0 0.30446817 -0.00000000 -0.30446817 1.0 0.31316726 0.00000000 -0.31316726 1.0 0.32186635 -0.00000000 -0.32186635 1.0 0.33056544 -0.00000000 -0.33056544 1.0 0.33926453 0.00000000 -0.33926453 1.0 0.34796362 -0.00000000 -0.34796362 1.0 0.35666271 0.00000000 -0.35666271 1.0 0.36536180 -0.00000000 -0.36536180 1.0 0.37406089 -0.00000000 -0.37406089 1.0 0.62593911 0.37406089 0.00000000 1.0 0.61754317 0.38245683 0.00000000 1.0 0.60914723 0.39085277 0.00000000 1.0 0.60075128 0.39924872 0.00000000 1.0 0.59235534 0.40764466 0.00000000 1.0 0.58395940 0.41604060 0.00000000 1.0 0.57556346 0.42443654 0.00000000 1.0 0.56716752 0.43283248 0.00000000 1.0 0.55877158 0.44122842 0.00000000 1.0 0.55037564 0.44962436 0.00000000 1.0 0.54197970 0.45802030 0.00000000 1.0 0.53358376 0.46641624 0.00000000 1.0 0.52518782 0.47481218 0.00000000 1.0 0.51679188 0.48320812 0.00000000 1.0 0.50839594 0.49160406 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50899565 0.50899565 0.01772298 1.0 0.51799130 0.51799130 0.03544597 1.0 0.52698695 0.52698695 0.05316895 1.0 0.53598260 0.53598260 0.07089194 1.0 0.54497825 0.54497825 0.08861492 1.0 0.55397390 0.55397390 0.10633791 1.0 0.56296955 0.56296955 0.12406089 1.0 0.57196520 0.57196520 0.14178388 1.0 0.58096085 0.58096085 0.15950686 1.0 0.58995650 0.58995650 0.17722985 1.0 0.59895215 0.59895215 0.19495283 1.0 0.60794780 0.60794780 0.21267582 1.0 0.61694346 0.61694346 0.23039880 1.0 0.62593911 0.62593911 0.24812179 1.0 0.62593911 0.62593911 0.24812179 1.0 0.62090154 0.62090154 0.25819692 1.0 0.61586398 0.61586398 0.26827205 1.0 0.61082641 0.61082641 0.27834717 1.0 0.60578885 0.60578885 0.28842230 1.0 0.60075128 0.60075128 0.29849743 1.0 0.59571372 0.59571372 0.30857256 1.0 0.59067616 0.59067616 0.31864769 1.0 0.58563859 0.58563859 0.32872282 1.0 0.58060103 0.58060103 0.33879794 1.0 0.57556346 0.57556346 0.34887307 1.0 0.57052590 0.57052590 0.35894820 1.0 0.56548834 0.56548834 0.36902333 1.0 0.56045077 0.56045077 0.37909846 1.0 0.55541321 0.55541321 0.38917359 1.0 0.55037564 0.55037564 0.39924872 1.0 0.54533808 0.54533808 0.40932384 1.0 0.54030051 0.54030051 0.41939897 1.0 0.53526295 0.53526295 0.42947410 1.0 0.53022539 0.53022539 0.43954923 1.0 0.52518782 0.52518782 0.44962436 1.0 0.52015026 0.52015026 0.45969949 1.0 0.51511269 0.51511269 0.46977461 1.0 0.51007513 0.51007513 0.47984974 1.0 0.50503756 0.50503756 0.48992487 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51007513 0.01496244 0.01496244 1.0 0.52015026 0.02992487 0.02992487 1.0 0.53022539 0.04488731 0.04488731 1.0 0.54030051 0.05984974 0.05984974 1.0 0.55037564 0.07481218 0.07481218 1.0 0.56045077 0.08977461 0.08977461 1.0 0.57052590 0.10473705 0.10473705 1.0 0.58060103 0.11969949 0.11969949 1.0 0.59067616 0.13466192 0.13466192 1.0 0.60075128 0.14962436 0.14962436 1.0 0.61082641 0.16458679 0.16458679 1.0 0.62090154 0.17954923 0.17954923 1.0 0.63097667 0.19451166 0.19451166 1.0 0.64105180 0.20947410 0.20947410 1.0 0.65112693 0.22443654 0.22443654 1.0 0.66120206 0.23939897 0.23939897 1.0 0.67127718 0.25436141 0.25436141 1.0 0.68135231 0.26932384 0.26932384 1.0 0.69142744 0.28428628 0.28428628 1.0 0.70150257 0.29924872 0.29924872 1.0 0.71157770 0.31421115 0.31421115 1.0 0.72165283 0.32917359 0.32917359 1.0 0.73172795 0.34413602 0.34413602 1.0 0.74180308 0.35909846 0.35909846 1.0 0.75187821 0.37406089 0.37406089 1.0