! Pwscf input file created with pymatgen.py ! Compound: Bi(BO2)3 &control calculation = 'bands' prefix = 'BixBO2x3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.2218402973825260 celldm(2) = 1.0000000000000000 celldm(3) = 1.4953534536967412 celldm(4) = 0.2180159681206436 celldm(5) = 0.2180159681206436 celldm(6) = 0.3529808108275687 nat = 10 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 Bi 208.9804 Bi_MT_PBE.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 338 0.00000000 0.00000000 0.00000000 1.0 0.01086957 0.01086957 0.00000000 1.0 0.02173913 0.02173913 0.00000000 1.0 0.03260870 0.03260870 0.00000000 1.0 0.04347826 0.04347826 0.00000000 1.0 0.05434783 0.05434783 0.00000000 1.0 0.06521739 0.06521739 0.00000000 1.0 0.07608696 0.07608696 0.00000000 1.0 0.08695652 0.08695652 0.00000000 1.0 0.09782609 0.09782609 -0.00000000 1.0 0.10869565 0.10869565 0.00000000 1.0 0.11956522 0.11956522 0.00000000 1.0 0.13043478 0.13043478 0.00000000 1.0 0.14130435 0.14130435 0.00000000 1.0 0.15217391 0.15217391 0.00000000 1.0 0.16304348 0.16304348 0.00000000 1.0 0.17391304 0.17391304 0.00000000 1.0 0.18478261 0.18478261 0.00000000 1.0 0.19565217 0.19565217 -0.00000000 1.0 0.20652174 0.20652174 0.00000000 1.0 0.21739130 0.21739130 0.00000000 1.0 0.22826087 0.22826087 -0.00000000 1.0 0.23913043 0.23913043 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26086957 0.26086957 0.00000000 1.0 0.27173913 0.27173913 0.00000000 1.0 0.28260870 0.28260870 0.00000000 1.0 0.29347826 0.29347826 0.00000000 1.0 0.30434783 0.30434783 0.00000000 1.0 0.31521739 0.31521739 0.00000000 1.0 0.32608696 0.32608696 0.00000000 1.0 0.33695652 0.33695652 -0.00000000 1.0 0.34782609 0.34782609 0.00000000 1.0 0.35869565 0.35869565 0.00000000 1.0 0.36956522 0.36956522 0.00000000 1.0 0.38043478 0.38043478 0.00000000 1.0 0.39130435 0.39130435 -0.00000000 1.0 0.40217391 0.40217391 -0.00000000 1.0 0.41304348 0.41304348 0.00000000 1.0 0.42391304 0.42391304 -0.00000000 1.0 0.43478261 0.43478261 0.00000000 1.0 0.44565217 0.44565217 0.00000000 1.0 0.45652174 0.45652174 -0.00000000 1.0 0.46739130 0.46739130 0.00000000 1.0 0.47826087 0.47826087 0.00000000 1.0 0.48913043 0.48913043 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50290153 0.50290153 0.01990132 1.0 0.50580305 0.50580305 0.03980264 1.0 0.50870458 0.50870458 0.05970396 1.0 0.51160610 0.51160610 0.07960529 1.0 0.51450763 0.51450763 0.09950661 1.0 0.51740915 0.51740915 0.11940793 1.0 0.52031068 0.52031068 0.13930925 1.0 0.52321220 0.52321220 0.15921057 1.0 0.52611373 0.52611373 0.17911189 1.0 0.52901525 0.52901525 0.19901322 1.0 0.53191678 0.53191678 0.21891454 1.0 0.53481830 0.53481830 0.23881586 1.0 0.53771983 0.53771983 0.25871718 1.0 0.54062135 0.54062135 0.27861850 1.0 0.54062135 0.54062135 0.27861850 1.0 0.53749663 0.53749663 0.29564785 1.0 0.53437192 0.53437192 0.31267719 1.0 0.53124720 0.53124720 0.32970654 1.0 0.52812248 0.52812248 0.34673589 1.0 0.52499776 0.52499776 0.36376523 1.0 0.52187304 0.52187304 0.38079458 1.0 0.51874832 0.51874832 0.39782392 1.0 0.51562360 0.51562360 0.41485327 1.0 0.51249888 0.51249888 0.43188262 1.0 0.50937416 0.50937416 0.44891196 1.0 0.50624944 0.50624944 0.46594131 1.0 0.50312472 0.50312472 0.48297065 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50756697 0.49243303 0.50000000 1.0 0.51513393 0.48486607 0.50000000 1.0 0.52270090 0.47729910 0.50000000 1.0 0.53026786 0.46973214 0.50000000 1.0 0.53783483 0.46216517 0.50000000 1.0 0.54540179 0.45459821 0.50000000 1.0 0.55296876 0.44703124 0.50000000 1.0 0.56053572 0.43946428 0.50000000 1.0 0.56810269 0.43189731 0.50000000 1.0 0.57566965 0.42433035 0.50000000 1.0 0.58323662 0.41676338 0.50000000 1.0 0.59080358 0.40919642 0.50000000 1.0 0.59837055 0.40162945 0.50000000 1.0 0.60593752 0.39406248 0.50000000 1.0 0.61350448 0.38649552 0.50000000 1.0 0.62107145 0.37892855 0.50000000 1.0 0.62863841 0.37136159 0.50000000 1.0 0.63620538 0.36379462 0.50000000 1.0 0.64377234 0.35622766 0.50000000 1.0 0.65133931 0.34866069 0.50000000 1.0 0.65890627 0.34109373 0.50000000 1.0 0.34109373 -0.34109373 0.50000000 1.0 0.33334160 -0.33334160 0.50000000 1.0 0.32558947 -0.32558947 0.50000000 1.0 0.31783734 -0.31783734 0.50000000 1.0 0.31008521 -0.31008521 0.50000000 1.0 0.30233308 -0.30233308 0.50000000 1.0 0.29458095 -0.29458095 0.50000000 1.0 0.28682882 -0.28682882 0.50000000 1.0 0.27907669 -0.27907669 0.50000000 1.0 0.27132456 -0.27132456 0.50000000 1.0 0.26357242 -0.26357242 0.50000000 1.0 0.25582029 -0.25582029 0.50000000 1.0 0.24806816 -0.24806816 0.50000000 1.0 0.24031603 -0.24031603 0.50000000 1.0 0.23256390 -0.23256390 0.50000000 1.0 0.22481177 -0.22481177 0.50000000 1.0 0.21705964 -0.21705964 0.50000000 1.0 0.20930751 -0.20930751 0.50000000 1.0 0.20155538 -0.20155538 0.50000000 1.0 0.19380325 -0.19380325 0.50000000 1.0 0.18605112 -0.18605112 0.50000000 1.0 0.17829899 -0.17829899 0.50000000 1.0 0.17054686 -0.17054686 0.50000000 1.0 0.16279473 -0.16279473 0.50000000 1.0 0.15504260 -0.15504260 0.50000000 1.0 0.14729047 -0.14729047 0.50000000 1.0 0.13953834 -0.13953834 0.50000000 1.0 0.13178621 -0.13178621 0.50000000 1.0 0.12403408 -0.12403408 0.50000000 1.0 0.11628195 -0.11628195 0.50000000 1.0 0.10852982 -0.10852982 0.50000000 1.0 0.10077769 -0.10077769 0.50000000 1.0 0.09302556 -0.09302556 0.50000000 1.0 0.08527343 -0.08527343 0.50000000 1.0 0.07752130 -0.07752130 0.50000000 1.0 0.06976917 -0.06976917 0.50000000 1.0 0.06201704 -0.06201704 0.50000000 1.0 0.05426491 -0.05426491 0.50000000 1.0 0.04651278 -0.04651278 0.50000000 1.0 0.03876065 -0.03876065 0.50000000 1.0 0.03100852 -0.03100852 0.50000000 1.0 0.02325639 -0.02325639 0.50000000 1.0 0.01550426 -0.01550426 0.50000000 1.0 0.00775213 -0.00775213 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01120436 0.01120436 0.50539955 1.0 0.02240871 0.02240871 0.51079910 1.0 0.03361307 0.03361307 0.51619865 1.0 0.04481743 0.04481743 0.52159820 1.0 0.05602179 0.05602179 0.52699774 1.0 0.06722614 0.06722614 0.53239729 1.0 0.07843050 0.07843050 0.53779684 1.0 0.08963486 0.08963486 0.54319639 1.0 0.10083921 0.10083921 0.54859594 1.0 0.11204357 0.11204357 0.55399549 1.0 0.12324793 0.12324793 0.55939504 1.0 0.13445229 0.13445229 0.56479459 1.0 0.14565664 0.14565664 0.57019413 1.0 0.15686100 0.15686100 0.57559368 1.0 0.16806536 0.16806536 0.58099323 1.0 0.17926972 0.17926972 0.58639278 1.0 0.19047407 0.19047407 0.59179233 1.0 0.20167843 0.20167843 0.59719188 1.0 0.21288279 0.21288279 0.60259143 1.0 0.22408714 0.22408714 0.60799098 1.0 0.23529150 0.23529150 0.61339052 1.0 0.24649586 0.24649586 0.61879007 1.0 0.25770022 0.25770022 0.62418962 1.0 0.26890457 0.26890457 0.62958917 1.0 0.28010893 0.28010893 0.63498872 1.0 0.29131329 0.29131329 0.64038827 1.0 0.30251764 0.30251764 0.64578782 1.0 0.31372200 0.31372200 0.65118737 1.0 0.32492636 0.32492636 0.65658691 1.0 0.33613072 0.33613072 0.66198646 1.0 0.34733507 0.34733507 0.66738601 1.0 0.35853943 0.35853943 0.67278556 1.0 0.36974379 0.36974379 0.67818511 1.0 0.38094815 0.38094815 0.68358466 1.0 0.39215250 0.39215250 0.68898421 1.0 0.40335686 0.40335686 0.69438376 1.0 0.41456122 0.41456122 0.69978330 1.0 0.42576557 0.42576557 0.70518285 1.0 0.43696993 0.43696993 0.71058240 1.0 0.44817429 0.44817429 0.71598195 1.0 0.45937865 0.45937865 0.72138150 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50758817 0.49241183 0.00000000 1.0 0.51517635 0.48482365 0.00000000 1.0 0.52276452 0.47723548 0.00000000 1.0 0.53035270 0.46964730 0.00000000 1.0 0.53794087 0.46205913 0.00000000 1.0 0.54552905 0.45447095 0.00000000 1.0 0.55311722 0.44688278 0.00000000 1.0 0.56070539 0.43929461 0.00000000 1.0 0.56829357 0.43170643 0.00000000 1.0 0.57588174 0.42411826 0.00000000 1.0 0.58346992 0.41653008 0.00000000 1.0 0.59105809 0.40894191 0.00000000 1.0 0.59864627 0.40135373 0.00000000 1.0 0.60623444 0.39376556 0.00000000 1.0 0.61382261 0.38617739 0.00000000 1.0 0.62141079 0.37858921 0.00000000 1.0 0.37858921 -0.37858921 0.00000000 1.0 0.37086290 -0.37086290 0.00000000 1.0 0.36313659 -0.36313659 0.00000000 1.0 0.35541028 -0.35541028 0.00000000 1.0 0.34768397 -0.34768397 0.00000000 1.0 0.33995766 -0.33995766 0.00000000 1.0 0.33223135 -0.33223135 0.00000000 1.0 0.32450504 -0.32450504 0.00000000 1.0 0.31677873 -0.31677873 0.00000000 1.0 0.30905242 -0.30905242 0.00000000 1.0 0.30132611 -0.30132611 0.00000000 1.0 0.29359980 -0.29359980 0.00000000 1.0 0.28587349 -0.28587349 0.00000000 1.0 0.27814718 -0.27814718 0.00000000 1.0 0.27042087 -0.27042087 0.00000000 1.0 0.26269455 -0.26269455 0.00000000 1.0 0.25496824 -0.25496824 0.00000000 1.0 0.24724193 -0.24724193 0.00000000 1.0 0.23951562 -0.23951562 0.00000000 1.0 0.23178931 -0.23178931 0.00000000 1.0 0.22406300 -0.22406300 0.00000000 1.0 0.21633669 -0.21633669 0.00000000 1.0 0.20861038 -0.20861038 0.00000000 1.0 0.20088407 -0.20088407 0.00000000 1.0 0.19315776 -0.19315776 0.00000000 1.0 0.18543145 -0.18543145 0.00000000 1.0 0.17770514 -0.17770514 0.00000000 1.0 0.16997883 -0.16997883 0.00000000 1.0 0.16225252 -0.16225252 0.00000000 1.0 0.15452621 -0.15452621 0.00000000 1.0 0.14679990 -0.14679990 0.00000000 1.0 0.13907359 -0.13907359 0.00000000 1.0 0.13134728 -0.13134728 0.00000000 1.0 0.12362097 -0.12362097 0.00000000 1.0 0.11589466 -0.11589466 0.00000000 1.0 0.10816835 -0.10816835 0.00000000 1.0 0.10044204 -0.10044204 0.00000000 1.0 0.09271573 -0.09271573 0.00000000 1.0 0.08498941 -0.08498941 0.00000000 1.0 0.07726310 -0.07726310 0.00000000 1.0 0.06953679 -0.06953679 0.00000000 1.0 0.06181048 -0.06181048 0.00000000 1.0 0.05408417 -0.05408417 0.00000000 1.0 0.04635786 -0.04635786 0.00000000 1.0 0.03863155 -0.03863155 0.00000000 1.0 0.03090524 -0.03090524 0.00000000 1.0 0.02317893 -0.02317893 0.00000000 1.0 0.01545262 -0.01545262 0.00000000 1.0 0.00772631 -0.00772631 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01250000 0.00000000 0.00000000 1.0 0.02500000 0.00000000 0.00000000 1.0 0.03750000 0.00000000 0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07500000 0.00000000 0.00000000 1.0 0.08750000 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11250000 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13750000 0.00000000 0.00000000 1.0 0.15000000 0.00000000 0.00000000 1.0 0.16250000 0.00000000 0.00000000 1.0 0.17500000 0.00000000 0.00000000 1.0 0.18750000 0.00000000 -0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21250000 0.00000000 0.00000000 1.0 0.22500000 0.00000000 0.00000000 1.0 0.23750000 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26250000 0.00000000 0.00000000 1.0 0.27500000 0.00000000 0.00000000 1.0 0.28750000 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31250000 0.00000000 0.00000000 1.0 0.32500000 0.00000000 0.00000000 1.0 0.33750000 0.00000000 0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.36250000 0.00000000 0.00000000 1.0 0.37500000 0.00000000 -0.00000000 1.0 0.38750000 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41250000 0.00000000 0.00000000 1.0 0.42500000 0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.46250000 0.00000000 0.00000000 1.0 0.47500000 0.00000000 0.00000000 1.0 0.48750000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48863636 0.00000000 0.48863636 1.0 0.47727273 0.00000000 0.47727273 1.0 0.46590909 0.00000000 0.46590909 1.0 0.45454545 0.00000000 0.45454545 1.0 0.44318182 0.00000000 0.44318182 1.0 0.43181818 0.00000000 0.43181818 1.0 0.42045455 0.00000000 0.42045455 1.0 0.40909091 0.00000000 0.40909091 1.0 0.39772727 0.00000000 0.39772727 1.0 0.38636364 0.00000000 0.38636364 1.0 0.37500000 0.00000000 0.37500000 1.0 0.36363636 0.00000000 0.36363636 1.0 0.35227273 0.00000000 0.35227273 1.0 0.34090909 0.00000000 0.34090909 1.0 0.32954545 0.00000000 0.32954545 1.0 0.31818182 0.00000000 0.31818182 1.0 0.30681818 0.00000000 0.30681818 1.0 0.29545455 0.00000000 0.29545455 1.0 0.28409091 0.00000000 0.28409091 1.0 0.27272727 0.00000000 0.27272727 1.0 0.26136364 0.00000000 0.26136364 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23863636 0.00000000 0.23863636 1.0 0.22727273 0.00000000 0.22727273 1.0 0.21590909 0.00000000 0.21590909 1.0 0.20454545 0.00000000 0.20454545 1.0 0.19318182 0.00000000 0.19318182 1.0 0.18181818 0.00000000 0.18181818 1.0 0.17045455 0.00000000 0.17045455 1.0 0.15909091 0.00000000 0.15909091 1.0 0.14772727 0.00000000 0.14772727 1.0 0.13636364 0.00000000 0.13636364 1.0 0.12500000 0.00000000 0.12500000 1.0 0.11363636 -0.00000000 0.11363636 1.0 0.10227273 0.00000000 0.10227273 1.0 0.09090909 0.00000000 0.09090909 1.0 0.07954545 0.00000000 0.07954545 1.0 0.06818182 0.00000000 0.06818182 1.0 0.05681818 0.00000000 0.05681818 1.0 0.04545455 -0.00000000 0.04545455 1.0 0.03409091 0.00000000 0.03409091 1.0 0.02272727 -0.00000000 0.02272727 1.0 0.01136364 -0.00000000 0.01136364 1.0 0.00000000 0.00000000 0.00000000 1.0