! Pwscf input file created with ciftopw.py ! Compound: VBiO4 &control calculation = 'bands' prefix = 'VBiO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0370251375838571 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.7216962830223450 celldm(5) = -0.7216962830223450 celldm(6) = 0.4433925660446897 nat = 12 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 646.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 289 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01136364 1.0 -0.00000000 -0.00000000 0.02272727 1.0 -0.00000000 -0.00000000 0.03409091 1.0 -0.00000000 -0.00000000 0.04545455 1.0 -0.00000000 -0.00000000 0.05681818 1.0 -0.00000000 -0.00000000 0.06818182 1.0 -0.00000000 -0.00000000 0.07954545 1.0 -0.00000000 -0.00000000 0.09090909 1.0 -0.00000000 -0.00000000 0.10227273 1.0 -0.00000000 -0.00000000 0.11363636 1.0 -0.00000000 -0.00000000 0.12500000 1.0 -0.00000000 -0.00000000 0.13636364 1.0 -0.00000000 -0.00000000 0.14772727 1.0 -0.00000000 -0.00000000 0.15909091 1.0 -0.00000000 -0.00000000 0.17045455 1.0 -0.00000000 -0.00000000 0.18181818 1.0 -0.00000000 -0.00000000 0.19318182 1.0 -0.00000000 -0.00000000 0.20454545 1.0 -0.00000000 -0.00000000 0.21590909 1.0 -0.00000000 -0.00000000 0.22727273 1.0 -0.00000000 -0.00000000 0.23863636 1.0 -0.00000000 -0.00000000 0.25000000 1.0 -0.00000000 -0.00000000 0.26136364 1.0 -0.00000000 -0.00000000 0.27272727 1.0 -0.00000000 -0.00000000 0.28409091 1.0 -0.00000000 -0.00000000 0.29545455 1.0 -0.00000000 0.00000000 0.30681818 1.0 -0.00000000 -0.00000000 0.31818182 1.0 -0.00000000 -0.00000000 0.32954545 1.0 -0.00000000 -0.00000000 0.34090909 1.0 -0.00000000 -0.00000000 0.35227273 1.0 -0.00000000 -0.00000000 0.36363636 1.0 -0.00000000 -0.00000000 0.37500000 1.0 -0.00000000 -0.00000000 0.38636364 1.0 -0.00000000 -0.00000000 0.39772727 1.0 -0.00000000 -0.00000000 0.40909091 1.0 -0.00000000 -0.00000000 0.42045455 1.0 -0.00000000 -0.00000000 0.43181818 1.0 -0.00000000 -0.00000000 0.44318182 1.0 -0.00000000 -0.00000000 0.45454545 1.0 -0.00000000 -0.00000000 0.46590909 1.0 -0.00000000 -0.00000000 0.47727273 1.0 -0.00000000 -0.00000000 0.48863636 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.01071179 0.01071179 0.50000000 1.0 -0.02142358 0.02142358 0.50000000 1.0 -0.03213537 0.03213537 0.50000000 1.0 -0.04284716 0.04284716 0.50000000 1.0 -0.05355895 0.05355895 0.50000000 1.0 -0.06427074 0.06427074 0.50000000 1.0 -0.07498253 0.07498253 0.50000000 1.0 -0.08569432 0.08569432 0.50000000 1.0 -0.09640611 0.09640611 0.50000000 1.0 -0.09640611 0.09640611 0.50000000 1.0 -0.10447799 0.10447799 0.49192812 1.0 -0.11254986 0.11254986 0.48385624 1.0 -0.12062174 0.12062174 0.47578437 1.0 -0.12869362 0.12869362 0.46771249 1.0 -0.13676550 0.13676550 0.45964061 1.0 -0.14483737 0.14483737 0.45156873 1.0 -0.15290925 0.15290925 0.44349686 1.0 -0.16098113 0.16098113 0.43542498 1.0 -0.16905301 0.16905301 0.42735310 1.0 -0.17712489 0.17712489 0.41928122 1.0 -0.18519676 0.18519676 0.41120934 1.0 -0.19326864 0.19326864 0.40313747 1.0 -0.20134052 0.20134052 0.39506559 1.0 -0.20941240 0.20941240 0.38699371 1.0 -0.21748428 0.21748428 0.37892183 1.0 -0.22555615 0.22555615 0.37084995 1.0 -0.23362803 0.23362803 0.36277808 1.0 -0.24169991 0.24169991 0.35470620 1.0 -0.24977179 0.24977179 0.34663432 1.0 -0.25784366 0.25784366 0.33856244 1.0 -0.26591554 0.26591554 0.33049057 1.0 -0.27398742 0.27398742 0.32241869 1.0 -0.28205930 0.28205930 0.31434681 1.0 -0.29013118 0.29013118 0.30627493 1.0 -0.29820305 0.29820305 0.29820305 1.0 -0.29820305 0.29820305 0.29820305 1.0 -0.29014351 0.29014351 0.29014351 1.0 -0.28208397 0.28208397 0.28208397 1.0 -0.27402443 0.27402443 0.27402443 1.0 -0.26596489 0.26596489 0.26596489 1.0 -0.25790534 0.25790534 0.25790534 1.0 -0.24984580 0.24984580 0.24984580 1.0 -0.24178626 0.24178626 0.24178626 1.0 -0.23372672 0.23372672 0.23372672 1.0 -0.22566718 0.22566718 0.22566718 1.0 -0.21760763 0.21760763 0.21760763 1.0 -0.20954809 0.20954809 0.20954809 1.0 -0.20148855 0.20148855 0.20148855 1.0 -0.19342901 0.19342901 0.19342901 1.0 -0.18536947 0.18536947 0.18536947 1.0 -0.17730992 0.17730992 0.17730992 1.0 -0.16925038 0.16925038 0.16925038 1.0 -0.16119084 0.16119084 0.16119084 1.0 -0.15313130 0.15313130 0.15313130 1.0 -0.14507176 0.14507176 0.14507176 1.0 -0.13701221 0.13701221 0.13701221 1.0 -0.12895267 0.12895267 0.12895267 1.0 -0.12089313 0.12089313 0.12089313 1.0 -0.11283359 0.11283359 0.11283359 1.0 -0.10477405 0.10477405 0.10477405 1.0 -0.09671450 0.09671450 0.09671450 1.0 -0.08865496 0.08865496 0.08865496 1.0 -0.08059542 0.08059542 0.08059542 1.0 -0.07253588 0.07253588 0.07253588 1.0 -0.06447634 0.06447634 0.06447634 1.0 -0.05641679 0.05641679 0.05641679 1.0 -0.04835725 0.04835725 0.04835725 1.0 -0.04029771 0.04029771 0.04029771 1.0 -0.03223817 0.03223817 0.03223817 1.0 -0.02417863 0.02417863 0.02417863 1.0 -0.01611908 0.01611908 0.01611908 1.0 -0.00805954 0.00805954 0.00805954 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.01851852 -0.01851852 1.0 0.03703704 0.03703704 -0.03703704 1.0 0.05555556 0.05555556 -0.05555556 1.0 0.07407407 0.07407407 -0.07407407 1.0 0.09259259 0.09259259 -0.09259259 1.0 0.11111111 0.11111111 -0.11111111 1.0 0.12962963 0.12962963 -0.12962963 1.0 0.14814815 0.14814815 -0.14814815 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.18518519 0.18518519 -0.18518519 1.0 0.20370370 0.20370370 -0.20370370 1.0 0.22222222 0.22222222 -0.22222222 1.0 0.24074074 0.24074074 -0.24074074 1.0 0.25925926 0.25925926 -0.25925926 1.0 0.27777778 0.27777778 -0.27777778 1.0 0.29629630 0.29629630 -0.29629630 1.0 0.31481481 0.31481481 -0.31481481 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.35185185 0.35185185 -0.35185185 1.0 0.37037037 0.37037037 -0.37037037 1.0 0.38888889 0.38888889 -0.38888889 1.0 0.40740741 0.40740741 -0.40740741 1.0 0.42592593 0.42592593 -0.42592593 1.0 0.44444444 0.44444444 -0.44444444 1.0 0.46296296 0.46296296 -0.46296296 1.0 0.48148148 0.48148148 -0.48148148 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49192812 0.50807188 -0.49192812 1.0 0.48385624 0.51614376 -0.48385624 1.0 0.47578437 0.52421563 -0.47578437 1.0 0.46771249 0.53228751 -0.46771249 1.0 0.45964061 0.54035939 -0.45964061 1.0 0.45156873 0.54843127 -0.45156873 1.0 0.44349686 0.55650314 -0.44349686 1.0 0.43542498 0.56457502 -0.43542498 1.0 0.42735310 0.57264690 -0.42735310 1.0 0.41928122 0.58071878 -0.41928122 1.0 0.41120934 0.58879066 -0.41120934 1.0 0.40313747 0.59686253 -0.40313747 1.0 0.39506559 0.60493441 -0.39506559 1.0 0.38699371 0.61300629 -0.38699371 1.0 0.37892183 0.62107817 -0.37892183 1.0 0.37084995 0.62915005 -0.37084995 1.0 0.36277808 0.63722192 -0.36277808 1.0 0.35470620 0.64529380 -0.35470620 1.0 0.34663432 0.65336568 -0.34663432 1.0 0.33856244 0.66143756 -0.33856244 1.0 0.33049057 0.66950943 -0.33049057 1.0 0.32241869 0.67758131 -0.32241869 1.0 0.31434681 0.68565319 -0.31434681 1.0 0.30627493 0.69372507 -0.30627493 1.0 0.29820305 0.70179695 -0.29820305 1.0 0.29820305 0.70179695 -0.29820305 1.0 0.27832285 0.68834382 -0.27832285 1.0 0.25844265 0.67489069 -0.25844265 1.0 0.23856244 0.66143756 -0.23856244 1.0 0.21868224 0.64798443 -0.21868224 1.0 0.19880204 0.63453130 -0.19880204 1.0 0.17892183 0.62107817 -0.17892183 1.0 0.15904163 0.60762504 -0.15904163 1.0 0.13916143 0.59417191 -0.13916143 1.0 0.11928122 0.58071878 -0.11928122 1.0 0.09940102 0.56726565 -0.09940102 1.0 0.07952081 0.55381252 -0.07952081 1.0 0.05964061 0.54035939 -0.05964061 1.0 0.03976041 0.52690626 -0.03976041 1.0 0.01988020 0.51345313 -0.01988020 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00806452 0.49193548 0.00806452 1.0 0.01612903 0.48387097 0.01612903 1.0 0.02419355 0.47580645 0.02419355 1.0 0.03225806 0.46774194 0.03225806 1.0 0.04032258 0.45967742 0.04032258 1.0 0.04838710 0.45161290 0.04838710 1.0 0.05645161 0.44354839 0.05645161 1.0 0.06451613 0.43548387 0.06451613 1.0 0.07258065 0.42741935 0.07258065 1.0 0.08064516 0.41935484 0.08064516 1.0 0.08870968 0.41129032 0.08870968 1.0 0.09677419 0.40322581 0.09677419 1.0 0.10483871 0.39516129 0.10483871 1.0 0.11290323 0.38709677 0.11290323 1.0 0.12096774 0.37903226 0.12096774 1.0 0.12903226 0.37096774 0.12903226 1.0 0.13709677 0.36290323 0.13709677 1.0 0.14516129 0.35483871 0.14516129 1.0 0.15322581 0.34677419 0.15322581 1.0 0.16129032 0.33870968 0.16129032 1.0 0.16935484 0.33064516 0.16935484 1.0 0.17741935 0.32258065 0.17741935 1.0 0.18548387 0.31451613 0.18548387 1.0 0.19354839 0.30645161 0.19354839 1.0 0.20161290 0.29838710 0.20161290 1.0 0.20967742 0.29032258 0.20967742 1.0 0.21774194 0.28225806 0.21774194 1.0 0.22580645 0.27419355 0.22580645 1.0 0.23387097 0.26612903 0.23387097 1.0 0.24193548 0.25806452 0.24193548 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26562500 0.26562500 0.22834962 1.0 0.28125000 0.28125000 0.20669924 1.0 0.29687500 0.29687500 0.18504885 1.0 0.31250000 0.31250000 0.16339847 1.0 0.32812500 0.32812500 0.14174809 1.0 0.34375000 0.34375000 0.12009771 1.0 0.35937500 0.35937500 0.09844733 1.0 0.37500000 0.37500000 0.07679695 1.0 0.39062500 0.39062500 0.05514656 1.0 0.40625000 0.40625000 0.03349618 1.0 0.42187500 0.42187500 0.01184580 1.0 0.43750000 0.43750000 -0.00980458 1.0 0.45312500 0.45312500 -0.03145496 1.0 0.46875000 0.46875000 -0.05310534 1.0 0.48437500 0.48437500 -0.07475573 1.0 0.50000000 0.50000000 -0.09640611 1.0 0.50000000 0.50000000 -0.09640611 1.0 0.50000000 0.50000000 -0.10793736 1.0 0.50000000 0.50000000 -0.11946862 1.0 0.50000000 0.50000000 -0.13099987 1.0 0.50000000 0.50000000 -0.14253112 1.0 0.50000000 0.50000000 -0.15406238 1.0 0.50000000 0.50000000 -0.16559363 1.0 0.50000000 0.50000000 -0.17712489 1.0 0.50000000 0.50000000 -0.18865614 1.0 0.50000000 0.50000000 -0.20018739 1.0 0.50000000 0.50000000 -0.21171865 1.0 0.50000000 0.50000000 -0.22324990 1.0 0.50000000 0.50000000 -0.23478116 1.0 0.50000000 0.50000000 -0.24631241 1.0 0.50000000 0.50000000 -0.25784366 1.0 0.50000000 0.50000000 -0.26937492 1.0 0.50000000 0.50000000 -0.28090617 1.0 0.50000000 0.50000000 -0.29243743 1.0 0.50000000 0.50000000 -0.30396868 1.0 0.50000000 0.50000000 -0.31549993 1.0 0.50000000 0.50000000 -0.32703119 1.0 0.50000000 0.50000000 -0.33856244 1.0 0.50000000 0.50000000 -0.35009370 1.0 0.50000000 0.50000000 -0.36162495 1.0 0.50000000 0.50000000 -0.37315621 1.0 0.50000000 0.50000000 -0.38468746 1.0 0.50000000 0.50000000 -0.39621871 1.0 0.50000000 0.50000000 -0.40774997 1.0 0.50000000 0.50000000 -0.41928122 1.0 0.50000000 0.50000000 -0.43081248 1.0 0.50000000 0.50000000 -0.44234373 1.0 0.50000000 0.50000000 -0.45387498 1.0 0.50000000 0.50000000 -0.46540624 1.0 0.50000000 0.50000000 -0.47693749 1.0 0.50000000 0.50000000 -0.48846875 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.01785714 0.01785714 0.48214286 1.0 0.03571429 0.03571429 0.46428571 1.0 0.05357143 0.05357143 0.44642857 1.0 0.07142857 0.07142857 0.42857143 1.0 0.08928571 0.08928571 0.41071429 1.0 0.10714286 0.10714286 0.39285714 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14285714 0.14285714 0.35714286 1.0 0.16071429 0.16071429 0.33928571 1.0 0.17857143 0.17857143 0.32142857 1.0 0.19642857 0.19642857 0.30357143 1.0 0.21428571 0.21428571 0.28571429 1.0 0.23214286 0.23214286 0.26785714 1.0 0.25000000 0.25000000 0.25000000 1.0