! Pwscf input file created with pymatgen.py ! Compound: BPO4 &control calculation = 'bands' prefix = 'BPO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.5616642101704752 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5373998009627948 celldm(5) = -0.5373998009627948 celldm(6) = 0.0747996019255893 nat = 6 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 325.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 379 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.00980392 1.0 -0.00000000 -0.00000000 0.01960784 1.0 -0.00000000 -0.00000000 0.02941176 1.0 -0.00000000 -0.00000000 0.03921569 1.0 -0.00000000 -0.00000000 0.04901961 1.0 -0.00000000 -0.00000000 0.05882353 1.0 -0.00000000 -0.00000000 0.06862745 1.0 -0.00000000 -0.00000000 0.07843137 1.0 -0.00000000 -0.00000000 0.08823529 1.0 -0.00000000 -0.00000000 0.09803922 1.0 -0.00000000 -0.00000000 0.10784314 1.0 -0.00000000 -0.00000000 0.11764706 1.0 -0.00000000 -0.00000000 0.12745098 1.0 -0.00000000 -0.00000000 0.13725490 1.0 -0.00000000 -0.00000000 0.14705882 1.0 -0.00000000 -0.00000000 0.15686275 1.0 -0.00000000 -0.00000000 0.16666667 1.0 -0.00000000 -0.00000000 0.17647059 1.0 -0.00000000 -0.00000000 0.18627451 1.0 -0.00000000 -0.00000000 0.19607843 1.0 -0.00000000 -0.00000000 0.20588235 1.0 -0.00000000 -0.00000000 0.21568627 1.0 -0.00000000 -0.00000000 0.22549020 1.0 -0.00000000 -0.00000000 0.23529412 1.0 -0.00000000 -0.00000000 0.24509804 1.0 -0.00000000 -0.00000000 0.25490196 1.0 -0.00000000 -0.00000000 0.26470588 1.0 -0.00000000 -0.00000000 0.27450980 1.0 -0.00000000 -0.00000000 0.28431373 1.0 -0.00000000 -0.00000000 0.29411765 1.0 -0.00000000 -0.00000000 0.30392157 1.0 -0.00000000 -0.00000000 0.31372549 1.0 -0.00000000 -0.00000000 0.32352941 1.0 -0.00000000 -0.00000000 0.33333333 1.0 -0.00000000 -0.00000000 0.34313725 1.0 -0.00000000 -0.00000000 0.35294118 1.0 -0.00000000 -0.00000000 0.36274510 1.0 -0.00000000 -0.00000000 0.37254902 1.0 -0.00000000 -0.00000000 0.38235294 1.0 -0.00000000 -0.00000000 0.39215686 1.0 -0.00000000 -0.00000000 0.40196078 1.0 -0.00000000 -0.00000000 0.41176471 1.0 -0.00000000 -0.00000000 0.42156863 1.0 -0.00000000 -0.00000000 0.43137255 1.0 -0.00000000 -0.00000000 0.44117647 1.0 -0.00000000 -0.00000000 0.45098039 1.0 -0.00000000 -0.00000000 0.46078431 1.0 -0.00000000 -0.00000000 0.47058824 1.0 -0.00000000 -0.00000000 0.48039216 1.0 -0.00000000 -0.00000000 0.49019608 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00978195 0.00978195 0.50000000 1.0 -0.01956391 0.01956391 0.50000000 1.0 -0.02934586 0.02934586 0.50000000 1.0 -0.03912782 0.03912782 0.50000000 1.0 -0.04890977 0.04890977 0.50000000 1.0 -0.05869173 0.05869173 0.50000000 1.0 -0.06847368 0.06847368 0.50000000 1.0 -0.07825564 0.07825564 0.50000000 1.0 -0.08803759 0.08803759 0.50000000 1.0 -0.09781955 0.09781955 0.50000000 1.0 -0.10760150 0.10760150 0.50000000 1.0 -0.11738345 0.11738345 0.50000000 1.0 -0.12716541 0.12716541 0.50000000 1.0 -0.13694736 0.13694736 0.50000000 1.0 -0.14672932 0.14672932 0.50000000 1.0 -0.15651127 0.15651127 0.50000000 1.0 -0.16629323 0.16629323 0.50000000 1.0 -0.17607518 0.17607518 0.50000000 1.0 -0.18585714 0.18585714 0.50000000 1.0 -0.19563909 0.19563909 0.50000000 1.0 -0.20542105 0.20542105 0.50000000 1.0 -0.21520300 0.21520300 0.50000000 1.0 -0.21520300 0.21520300 0.50000000 1.0 -0.22198388 0.22198388 0.49321912 1.0 -0.22876476 0.22876476 0.48643824 1.0 -0.23554564 0.23554564 0.47965736 1.0 -0.24232652 0.24232652 0.47287648 1.0 -0.24910741 0.24910741 0.46609560 1.0 -0.25588829 0.25588829 0.45931471 1.0 -0.26266917 0.26266917 0.45253383 1.0 -0.26945005 0.26945005 0.44575295 1.0 -0.27623093 0.27623093 0.43897207 1.0 -0.28301181 0.28301181 0.43219119 1.0 -0.28979269 0.28979269 0.42541031 1.0 -0.29657357 0.29657357 0.41862943 1.0 -0.30335445 0.30335445 0.41184855 1.0 -0.31013533 0.31013533 0.40506767 1.0 -0.31691621 0.31691621 0.39828679 1.0 -0.32369710 0.32369710 0.39150591 1.0 -0.33047798 0.33047798 0.38472502 1.0 -0.33725886 0.33725886 0.37794414 1.0 -0.34403974 0.34403974 0.37116326 1.0 -0.35082062 0.35082062 0.36438238 1.0 -0.35760150 0.35760150 0.35760150 1.0 -0.35760150 0.35760150 0.35760150 1.0 -0.35072455 0.35072455 0.35072455 1.0 -0.34384760 0.34384760 0.34384760 1.0 -0.33697064 0.33697064 0.33697064 1.0 -0.33009369 0.33009369 0.33009369 1.0 -0.32321674 0.32321674 0.32321674 1.0 -0.31633979 0.31633979 0.31633979 1.0 -0.30946284 0.30946284 0.30946284 1.0 -0.30258588 0.30258588 0.30258588 1.0 -0.29570893 0.29570893 0.29570893 1.0 -0.28883198 0.28883198 0.28883198 1.0 -0.28195503 0.28195503 0.28195503 1.0 -0.27507808 0.27507808 0.27507808 1.0 -0.26820113 0.26820113 0.26820113 1.0 -0.26132417 0.26132417 0.26132417 1.0 -0.25444722 0.25444722 0.25444722 1.0 -0.24757027 0.24757027 0.24757027 1.0 -0.24069332 0.24069332 0.24069332 1.0 -0.23381637 0.23381637 0.23381637 1.0 -0.22693941 0.22693941 0.22693941 1.0 -0.22006246 0.22006246 0.22006246 1.0 -0.21318551 0.21318551 0.21318551 1.0 -0.20630856 0.20630856 0.20630856 1.0 -0.19943161 0.19943161 0.19943161 1.0 -0.19255465 0.19255465 0.19255465 1.0 -0.18567770 0.18567770 0.18567770 1.0 -0.17880075 0.17880075 0.17880075 1.0 -0.17192380 0.17192380 0.17192380 1.0 -0.16504685 0.16504685 0.16504685 1.0 -0.15816989 0.15816989 0.15816989 1.0 -0.15129294 0.15129294 0.15129294 1.0 -0.14441599 0.14441599 0.14441599 1.0 -0.13753904 0.13753904 0.13753904 1.0 -0.13066209 0.13066209 0.13066209 1.0 -0.12378513 0.12378513 0.12378513 1.0 -0.11690818 0.11690818 0.11690818 1.0 -0.11003123 0.11003123 0.11003123 1.0 -0.10315428 0.10315428 0.10315428 1.0 -0.09627733 0.09627733 0.09627733 1.0 -0.08940038 0.08940038 0.08940038 1.0 -0.08252342 0.08252342 0.08252342 1.0 -0.07564647 0.07564647 0.07564647 1.0 -0.06876952 0.06876952 0.06876952 1.0 -0.06189257 0.06189257 0.06189257 1.0 -0.05501562 0.05501562 0.05501562 1.0 -0.04813866 0.04813866 0.04813866 1.0 -0.04126171 0.04126171 0.04126171 1.0 -0.03438476 0.03438476 0.03438476 1.0 -0.02750781 0.02750781 0.02750781 1.0 -0.02063086 0.02063086 0.02063086 1.0 -0.01375390 0.01375390 0.01375390 1.0 -0.00687695 0.00687695 0.00687695 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01041667 0.01041667 -0.01041667 1.0 0.02083333 0.02083333 -0.02083333 1.0 0.03125000 0.03125000 -0.03125000 1.0 0.04166667 0.04166667 -0.04166667 1.0 0.05208333 0.05208333 -0.05208333 1.0 0.06250000 0.06250000 -0.06250000 1.0 0.07291667 0.07291667 -0.07291667 1.0 0.08333333 0.08333333 -0.08333333 1.0 0.09375000 0.09375000 -0.09375000 1.0 0.10416667 0.10416667 -0.10416667 1.0 0.11458333 0.11458333 -0.11458333 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.13541667 0.13541667 -0.13541667 1.0 0.14583333 0.14583333 -0.14583333 1.0 0.15625000 0.15625000 -0.15625000 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.17708333 0.17708333 -0.17708333 1.0 0.18750000 0.18750000 -0.18750000 1.0 0.19791667 0.19791667 -0.19791667 1.0 0.20833333 0.20833333 -0.20833333 1.0 0.21875000 0.21875000 -0.21875000 1.0 0.22916667 0.22916667 -0.22916667 1.0 0.23958333 0.23958333 -0.23958333 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.26041667 0.26041667 -0.26041667 1.0 0.27083333 0.27083333 -0.27083333 1.0 0.28125000 0.28125000 -0.28125000 1.0 0.29166667 0.29166667 -0.29166667 1.0 0.30208333 0.30208333 -0.30208333 1.0 0.31250000 0.31250000 -0.31250000 1.0 0.32291667 0.32291667 -0.32291667 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.34375000 0.34375000 -0.34375000 1.0 0.35416667 0.35416667 -0.35416667 1.0 0.36458333 0.36458333 -0.36458333 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.38541667 0.38541667 -0.38541667 1.0 0.39583333 0.39583333 -0.39583333 1.0 0.40625000 0.40625000 -0.40625000 1.0 0.41666667 0.41666667 -0.41666667 1.0 0.42708333 0.42708333 -0.42708333 1.0 0.43750000 0.43750000 -0.43750000 1.0 0.44791667 0.44791667 -0.44791667 1.0 0.45833333 0.45833333 -0.45833333 1.0 0.46875000 0.46875000 -0.46875000 1.0 0.47916667 0.47916667 -0.47916667 1.0 0.48958333 0.48958333 -0.48958333 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49321912 0.50678088 -0.49321912 1.0 0.48643824 0.51356176 -0.48643824 1.0 0.47965736 0.52034264 -0.47965736 1.0 0.47287648 0.52712352 -0.47287648 1.0 0.46609560 0.53390440 -0.46609560 1.0 0.45931471 0.54068529 -0.45931471 1.0 0.45253383 0.54746617 -0.45253383 1.0 0.44575295 0.55424705 -0.44575295 1.0 0.43897207 0.56102793 -0.43897207 1.0 0.43219119 0.56780881 -0.43219119 1.0 0.42541031 0.57458969 -0.42541031 1.0 0.41862943 0.58137057 -0.41862943 1.0 0.41184855 0.58815145 -0.41184855 1.0 0.40506767 0.59493233 -0.40506767 1.0 0.39828679 0.60171321 -0.39828679 1.0 0.39150591 0.60849409 -0.39150591 1.0 0.38472502 0.61527498 -0.38472502 1.0 0.37794414 0.62205586 -0.37794414 1.0 0.37116326 0.62883674 -0.37116326 1.0 0.36438238 0.63561762 -0.36438238 1.0 0.35760150 0.64239850 -0.35760150 1.0 0.35760150 0.64239850 -0.35760150 1.0 0.34527041 0.63748821 -0.34527041 1.0 0.33293933 0.63257791 -0.33293933 1.0 0.32060824 0.62766762 -0.32060824 1.0 0.30827716 0.62275733 -0.30827716 1.0 0.29594607 0.61784703 -0.29594607 1.0 0.28361498 0.61293674 -0.28361498 1.0 0.27128390 0.60802645 -0.27128390 1.0 0.25895281 0.60311615 -0.25895281 1.0 0.24662172 0.59820586 -0.24662172 1.0 0.23429064 0.59329557 -0.23429064 1.0 0.22195955 0.58838528 -0.22195955 1.0 0.20962847 0.58347498 -0.20962847 1.0 0.19729738 0.57856469 -0.19729738 1.0 0.18496629 0.57365440 -0.18496629 1.0 0.17263521 0.56874410 -0.17263521 1.0 0.16030412 0.56383381 -0.16030412 1.0 0.14797303 0.55892352 -0.14797303 1.0 0.13564195 0.55401322 -0.13564195 1.0 0.12331086 0.54910293 -0.12331086 1.0 0.11097978 0.54419264 -0.11097978 1.0 0.09864869 0.53928234 -0.09864869 1.0 0.08631760 0.53437205 -0.08631760 1.0 0.07398652 0.52946176 -0.07398652 1.0 0.06165543 0.52455147 -0.06165543 1.0 0.04932434 0.51964117 -0.04932434 1.0 0.03699326 0.51473088 -0.03699326 1.0 0.02466217 0.50982059 -0.02466217 1.0 0.01233109 0.50491029 -0.01233109 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00675676 0.49324324 0.00675676 1.0 0.01351351 0.48648649 0.01351351 1.0 0.02027027 0.47972973 0.02027027 1.0 0.02702703 0.47297297 0.02702703 1.0 0.03378378 0.46621622 0.03378378 1.0 0.04054054 0.45945946 0.04054054 1.0 0.04729730 0.45270270 0.04729730 1.0 0.05405405 0.44594595 0.05405405 1.0 0.06081081 0.43918919 0.06081081 1.0 0.06756757 0.43243243 0.06756757 1.0 0.07432432 0.42567568 0.07432432 1.0 0.08108108 0.41891892 0.08108108 1.0 0.08783784 0.41216216 0.08783784 1.0 0.09459459 0.40540541 0.09459459 1.0 0.10135135 0.39864865 0.10135135 1.0 0.10810811 0.39189189 0.10810811 1.0 0.11486486 0.38513514 0.11486486 1.0 0.12162162 0.37837838 0.12162162 1.0 0.12837838 0.37162162 0.12837838 1.0 0.13513514 0.36486486 0.13513514 1.0 0.14189189 0.35810811 0.14189189 1.0 0.14864865 0.35135135 0.14864865 1.0 0.15540541 0.34459459 0.15540541 1.0 0.16216216 0.33783784 0.16216216 1.0 0.16891892 0.33108108 0.16891892 1.0 0.17567568 0.32432432 0.17567568 1.0 0.18243243 0.31756757 0.18243243 1.0 0.18918919 0.31081081 0.18918919 1.0 0.19594595 0.30405405 0.19594595 1.0 0.20270270 0.29729730 0.20270270 1.0 0.20945946 0.29054054 0.20945946 1.0 0.21621622 0.28378378 0.21621622 1.0 0.22297297 0.27702703 0.22297297 1.0 0.22972973 0.27027027 0.22972973 1.0 0.23648649 0.26351351 0.23648649 1.0 0.24324324 0.25675676 0.24324324 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25757576 0.25757576 0.23590294 1.0 0.26515152 0.26515152 0.22180588 1.0 0.27272727 0.27272727 0.20770882 1.0 0.28030303 0.28030303 0.19361176 1.0 0.28787879 0.28787879 0.17951470 1.0 0.29545455 0.29545455 0.16541764 1.0 0.30303030 0.30303030 0.15132058 1.0 0.31060606 0.31060606 0.13722351 1.0 0.31818182 0.31818182 0.12312645 1.0 0.32575758 0.32575758 0.10902939 1.0 0.33333333 0.33333333 0.09493233 1.0 0.34090909 0.34090909 0.08083527 1.0 0.34848485 0.34848485 0.06673821 1.0 0.35606061 0.35606061 0.05264115 1.0 0.36363636 0.36363636 0.03854409 1.0 0.37121212 0.37121212 0.02444703 1.0 0.37878788 0.37878788 0.01034997 1.0 0.38636364 0.38636364 -0.00374709 1.0 0.39393939 0.39393939 -0.01784415 1.0 0.40151515 0.40151515 -0.03194121 1.0 0.40909091 0.40909091 -0.04603827 1.0 0.41666667 0.41666667 -0.06013533 1.0 0.42424242 0.42424242 -0.07423239 1.0 0.43181818 0.43181818 -0.08832946 1.0 0.43939394 0.43939394 -0.10242652 1.0 0.44696970 0.44696970 -0.11652358 1.0 0.45454545 0.45454545 -0.13062064 1.0 0.46212121 0.46212121 -0.14471770 1.0 0.46969697 0.46969697 -0.15881476 1.0 0.47727273 0.47727273 -0.17291182 1.0 0.48484848 0.48484848 -0.18700888 1.0 0.49242424 0.49242424 -0.20110594 1.0 0.50000000 0.50000000 -0.21520300 1.0 0.50000000 0.50000000 -0.21520300 1.0 0.50000000 0.50000000 -0.22469623 1.0 0.50000000 0.50000000 -0.23418947 1.0 0.50000000 0.50000000 -0.24368270 1.0 0.50000000 0.50000000 -0.25317593 1.0 0.50000000 0.50000000 -0.26266917 1.0 0.50000000 0.50000000 -0.27216240 1.0 0.50000000 0.50000000 -0.28165563 1.0 0.50000000 0.50000000 -0.29114887 1.0 0.50000000 0.50000000 -0.30064210 1.0 0.50000000 0.50000000 -0.31013533 1.0 0.50000000 0.50000000 -0.31962857 1.0 0.50000000 0.50000000 -0.32912180 1.0 0.50000000 0.50000000 -0.33861503 1.0 0.50000000 0.50000000 -0.34810827 1.0 0.50000000 0.50000000 -0.35760150 1.0 0.50000000 0.50000000 -0.36709473 1.0 0.50000000 0.50000000 -0.37658797 1.0 0.50000000 0.50000000 -0.38608120 1.0 0.50000000 0.50000000 -0.39557443 1.0 0.50000000 0.50000000 -0.40506767 1.0 0.50000000 0.50000000 -0.41456090 1.0 0.50000000 0.50000000 -0.42405413 1.0 0.50000000 0.50000000 -0.43354737 1.0 0.50000000 0.50000000 -0.44304060 1.0 0.50000000 0.50000000 -0.45253383 1.0 0.50000000 0.50000000 -0.46202707 1.0 0.50000000 0.50000000 -0.47152030 1.0 0.50000000 0.50000000 -0.48101353 1.0 0.50000000 0.50000000 -0.49050677 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.01041667 0.01041667 0.48958333 1.0 0.02083333 0.02083333 0.47916667 1.0 0.03125000 0.03125000 0.46875000 1.0 0.04166667 0.04166667 0.45833333 1.0 0.05208333 0.05208333 0.44791667 1.0 0.06250000 0.06250000 0.43750000 1.0 0.07291667 0.07291667 0.42708333 1.0 0.08333333 0.08333333 0.41666667 1.0 0.09375000 0.09375000 0.40625000 1.0 0.10416667 0.10416667 0.39583333 1.0 0.11458333 0.11458333 0.38541667 1.0 0.12500000 0.12500000 0.37500000 1.0 0.13541667 0.13541667 0.36458333 1.0 0.14583333 0.14583333 0.35416667 1.0 0.15625000 0.15625000 0.34375000 1.0 0.16666667 0.16666667 0.33333333 1.0 0.17708333 0.17708333 0.32291667 1.0 0.18750000 0.18750000 0.31250000 1.0 0.19791667 0.19791667 0.30208333 1.0 0.20833333 0.20833333 0.29166667 1.0 0.21875000 0.21875000 0.28125000 1.0 0.22916667 0.22916667 0.27083333 1.0 0.23958333 0.23958333 0.26041667 1.0 0.25000000 0.25000000 0.25000000 1.0