! Pwscf input file created with ciftopw.py ! Compound: BiI &control calculation = 'bands' prefix = 'BiI' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2226801525875217 celldm(2) = 1.0000000000000000 celldm(3) = 1.3941742758638600 celldm(4) = 0.2932684599497477 celldm(5) = 0.2932684599497477 celldm(6) = 0.8267743332856566 nat = 8 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 293 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.02173913 0.00000000 1.0 0.04347826 0.04347826 0.00000000 1.0 0.06521739 0.06521739 0.00000000 1.0 0.08695652 0.08695652 0.00000000 1.0 0.10869565 0.10869565 0.00000000 1.0 0.13043478 0.13043478 0.00000000 1.0 0.15217391 0.15217391 0.00000000 1.0 0.17391304 0.17391304 0.00000000 1.0 0.19565217 0.19565217 0.00000000 1.0 0.21739130 0.21739130 0.00000000 1.0 0.23913043 0.23913043 -0.00000000 1.0 0.26086957 0.26086957 0.00000000 1.0 0.28260870 0.28260870 -0.00000000 1.0 0.30434783 0.30434783 0.00000000 1.0 0.32608696 0.32608696 0.00000000 1.0 0.34782609 0.34782609 0.00000000 1.0 0.36956522 0.36956522 0.00000000 1.0 0.39130435 0.39130435 0.00000000 1.0 0.41304348 0.41304348 0.00000000 1.0 0.43478261 0.43478261 0.00000000 1.0 0.45652174 0.45652174 0.00000000 1.0 0.47826087 0.47826087 -0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50641344 0.50641344 0.03048897 1.0 0.51282688 0.51282688 0.06097795 1.0 0.51924032 0.51924032 0.09146692 1.0 0.52565376 0.52565376 0.12195590 1.0 0.53206721 0.53206721 0.15244487 1.0 0.53848065 0.53848065 0.18293385 1.0 0.54489409 0.54489409 0.21342282 1.0 0.55130753 0.55130753 0.24391179 1.0 0.55772097 0.55772097 0.27440077 1.0 0.56413441 0.56413441 0.30488974 1.0 0.56413441 0.56413441 0.30488974 1.0 0.55611761 0.55611761 0.32927852 1.0 0.54810081 0.54810081 0.35366731 1.0 0.54008401 0.54008401 0.37805609 1.0 0.53206721 0.53206721 0.40244487 1.0 0.52405040 0.52405040 0.42683365 1.0 0.51603360 0.51603360 0.45122244 1.0 0.50801680 0.50801680 0.47561122 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50690704 0.49309296 0.50000000 1.0 0.51381408 0.48618592 0.50000000 1.0 0.52072112 0.47927888 0.50000000 1.0 0.52762817 0.47237183 0.50000000 1.0 0.53453521 0.46546479 0.50000000 1.0 0.54144225 0.45855775 0.50000000 1.0 0.54834929 0.45165071 0.50000000 1.0 0.55525633 0.44474367 0.50000000 1.0 0.56216337 0.43783663 0.50000000 1.0 0.56907041 0.43092959 0.50000000 1.0 0.57597746 0.42402254 0.50000000 1.0 0.58288450 0.41711550 0.50000000 1.0 0.58979154 0.41020846 0.50000000 1.0 0.59669858 0.40330142 0.50000000 1.0 0.60360562 0.39639438 0.50000000 1.0 0.61051266 0.38948734 0.50000000 1.0 0.61741970 0.38258030 0.50000000 1.0 0.62432675 0.37567325 0.50000000 1.0 0.63123379 0.36876621 0.50000000 1.0 0.63814083 0.36185917 0.50000000 1.0 0.64504787 0.35495213 0.50000000 1.0 0.65195491 0.34804509 0.50000000 1.0 0.65886195 0.34113805 0.50000000 1.0 0.66576899 0.33423101 0.50000000 1.0 0.67267604 0.32732396 0.50000000 1.0 0.67958308 0.32041692 0.50000000 1.0 0.68649012 0.31350988 0.50000000 1.0 0.69339716 0.30660284 0.50000000 1.0 0.70030420 0.29969580 0.50000000 1.0 0.70721124 0.29278876 0.50000000 1.0 0.71411828 0.28588172 0.50000000 1.0 0.72102533 0.27897467 0.50000000 1.0 0.72793237 0.27206763 0.50000000 1.0 0.73483941 0.26516059 0.50000000 1.0 0.26516059 -0.26516059 0.50000000 1.0 0.25818268 -0.25818268 0.50000000 1.0 0.25120477 -0.25120477 0.50000000 1.0 0.24422686 -0.24422686 0.50000000 1.0 0.23724895 -0.23724895 0.50000000 1.0 0.23027104 -0.23027104 0.50000000 1.0 0.22329313 -0.22329313 0.50000000 1.0 0.21631522 -0.21631522 0.50000000 1.0 0.20933731 -0.20933731 0.50000000 1.0 0.20235940 -0.20235940 0.50000000 1.0 0.19538149 -0.19538149 0.50000000 1.0 0.18840358 -0.18840358 0.50000000 1.0 0.18142567 -0.18142567 0.50000000 1.0 0.17444776 -0.17444776 0.50000000 1.0 0.16746985 -0.16746985 0.50000000 1.0 0.16049194 -0.16049194 0.50000000 1.0 0.15351403 -0.15351403 0.50000000 1.0 0.14653612 -0.14653612 0.50000000 1.0 0.13955821 -0.13955821 0.50000000 1.0 0.13258030 -0.13258030 0.50000000 1.0 0.12560239 -0.12560239 0.50000000 1.0 0.11862448 -0.11862448 0.50000000 1.0 0.11164657 -0.11164657 0.50000000 1.0 0.10466865 -0.10466865 0.50000000 1.0 0.09769074 -0.09769074 0.50000000 1.0 0.09071283 -0.09071283 0.50000000 1.0 0.08373492 -0.08373492 0.50000000 1.0 0.07675701 -0.07675701 0.50000000 1.0 0.06977910 -0.06977910 0.50000000 1.0 0.06280119 -0.06280119 0.50000000 1.0 0.05582328 -0.05582328 0.50000000 1.0 0.04884537 -0.04884537 0.50000000 1.0 0.04186746 -0.04186746 0.50000000 1.0 0.03488955 -0.03488955 0.50000000 1.0 0.02791164 -0.02791164 0.50000000 1.0 0.02093373 -0.02093373 0.50000000 1.0 0.01395582 -0.01395582 0.50000000 1.0 0.00697791 -0.00697791 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02179328 0.02179328 0.50975551 1.0 0.04358656 0.04358656 0.51951103 1.0 0.06537984 0.06537984 0.52926654 1.0 0.08717312 0.08717312 0.53902205 1.0 0.10896640 0.10896640 0.54877756 1.0 0.13075968 0.13075968 0.55853308 1.0 0.15255296 0.15255296 0.56828859 1.0 0.17434624 0.17434624 0.57804410 1.0 0.19613952 0.19613952 0.58779962 1.0 0.21793279 0.21793279 0.59755513 1.0 0.23972607 0.23972607 0.60731064 1.0 0.26151935 0.26151935 0.61706615 1.0 0.28331263 0.28331263 0.62682167 1.0 0.30510591 0.30510591 0.63657718 1.0 0.32689919 0.32689919 0.64633269 1.0 0.34869247 0.34869247 0.65608821 1.0 0.37048575 0.37048575 0.66584372 1.0 0.39227903 0.39227903 0.67559923 1.0 0.41407231 0.41407231 0.68535474 1.0 0.43586559 0.43586559 0.69511026 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50699466 0.49300534 0.00000000 1.0 0.51398933 0.48601067 0.00000000 1.0 0.52098399 0.47901601 0.00000000 1.0 0.52797865 0.47202135 0.00000000 1.0 0.53497331 0.46502669 0.00000000 1.0 0.54196798 0.45803202 0.00000000 1.0 0.54896264 0.45103736 0.00000000 1.0 0.55595730 0.44404270 0.00000000 1.0 0.56295197 0.43704803 0.00000000 1.0 0.56994663 0.43005337 0.00000000 1.0 0.57694129 0.42305871 0.00000000 1.0 0.58393595 0.41606405 0.00000000 1.0 0.59093062 0.40906938 0.00000000 1.0 0.59792528 0.40207472 0.00000000 1.0 0.60491994 0.39508006 0.00000000 1.0 0.61191461 0.38808539 0.00000000 1.0 0.61890927 0.38109073 0.00000000 1.0 0.62590393 0.37409607 0.00000000 1.0 0.63289859 0.36710141 0.00000000 1.0 0.63989326 0.36010674 0.00000000 1.0 0.64688792 0.35311208 0.00000000 1.0 0.65388258 0.34611742 0.00000000 1.0 0.66087724 0.33912276 0.00000000 1.0 0.66787191 0.33212809 0.00000000 1.0 0.67486657 0.32513343 0.00000000 1.0 0.68186123 0.31813877 0.00000000 1.0 0.68885590 0.31114410 0.00000000 1.0 0.69585056 0.30414944 0.00000000 1.0 0.70284522 0.29715478 0.00000000 1.0 0.70983988 0.29016012 0.00000000 1.0 0.71683455 0.28316545 0.00000000 1.0 0.72382921 0.27617079 0.00000000 1.0 0.27617079 -0.27617079 0.00000000 1.0 0.26926652 -0.26926652 0.00000000 1.0 0.26236225 -0.26236225 0.00000000 1.0 0.25545798 -0.25545798 0.00000000 1.0 0.24855371 -0.24855371 0.00000000 1.0 0.24164944 -0.24164944 0.00000000 1.0 0.23474517 -0.23474517 0.00000000 1.0 0.22784090 -0.22784090 0.00000000 1.0 0.22093663 -0.22093663 0.00000000 1.0 0.21403236 -0.21403236 0.00000000 1.0 0.20712809 -0.20712809 0.00000000 1.0 0.20022382 -0.20022382 0.00000000 1.0 0.19331955 -0.19331955 0.00000000 1.0 0.18641528 -0.18641528 0.00000000 1.0 0.17951101 -0.17951101 0.00000000 1.0 0.17260674 -0.17260674 0.00000000 1.0 0.16570247 -0.16570247 0.00000000 1.0 0.15879820 -0.15879820 0.00000000 1.0 0.15189393 -0.15189393 0.00000000 1.0 0.14498966 -0.14498966 0.00000000 1.0 0.13808539 -0.13808539 0.00000000 1.0 0.13118113 -0.13118113 0.00000000 1.0 0.12427686 -0.12427686 0.00000000 1.0 0.11737259 -0.11737259 0.00000000 1.0 0.11046832 -0.11046832 0.00000000 1.0 0.10356405 -0.10356405 0.00000000 1.0 0.09665978 -0.09665978 0.00000000 1.0 0.08975551 -0.08975551 0.00000000 1.0 0.08285124 -0.08285124 0.00000000 1.0 0.07594697 -0.07594697 0.00000000 1.0 0.06904270 -0.06904270 0.00000000 1.0 0.06213843 -0.06213843 0.00000000 1.0 0.05523416 -0.05523416 0.00000000 1.0 0.04832989 -0.04832989 0.00000000 1.0 0.04142562 -0.04142562 0.00000000 1.0 0.03452135 -0.03452135 0.00000000 1.0 0.02761708 -0.02761708 0.00000000 1.0 0.02071281 -0.02071281 0.00000000 1.0 0.01380854 -0.01380854 0.00000000 1.0 0.00690427 -0.00690427 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.00000000 0.00000000 1.0 0.02631579 0.00000000 0.00000000 1.0 0.03947368 0.00000000 0.00000000 1.0 0.05263158 0.00000000 0.00000000 1.0 0.06578947 -0.00000000 -0.00000000 1.0 0.07894737 0.00000000 0.00000000 1.0 0.09210526 -0.00000000 -0.00000000 1.0 0.10526316 0.00000000 0.00000000 1.0 0.11842105 0.00000000 0.00000000 1.0 0.13157895 -0.00000000 -0.00000000 1.0 0.14473684 0.00000000 0.00000000 1.0 0.15789474 0.00000000 0.00000000 1.0 0.17105263 0.00000000 0.00000000 1.0 0.18421053 -0.00000000 -0.00000000 1.0 0.19736842 0.00000000 0.00000000 1.0 0.21052632 0.00000000 0.00000000 1.0 0.22368421 0.00000000 -0.00000000 1.0 0.23684211 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26315789 -0.00000000 -0.00000000 1.0 0.27631579 0.00000000 0.00000000 1.0 0.28947368 0.00000000 0.00000000 1.0 0.30263158 0.00000000 0.00000000 1.0 0.31578947 0.00000000 0.00000000 1.0 0.32894737 0.00000000 0.00000000 1.0 0.34210526 0.00000000 0.00000000 1.0 0.35526316 0.00000000 0.00000000 1.0 0.36842105 -0.00000000 -0.00000000 1.0 0.38157895 0.00000000 0.00000000 1.0 0.39473684 0.00000000 0.00000000 1.0 0.40789474 -0.00000000 -0.00000000 1.0 0.42105263 0.00000000 0.00000000 1.0 0.43421053 0.00000000 0.00000000 1.0 0.44736842 0.00000000 -0.00000000 1.0 0.46052632 0.00000000 0.00000000 1.0 0.47368421 0.00000000 0.00000000 1.0 0.48684211 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48750000 -0.00000000 0.48750000 1.0 0.47500000 0.00000000 0.47500000 1.0 0.46250000 -0.00000000 0.46250000 1.0 0.45000000 0.00000000 0.45000000 1.0 0.43750000 0.00000000 0.43750000 1.0 0.42500000 -0.00000000 0.42500000 1.0 0.41250000 0.00000000 0.41250000 1.0 0.40000000 -0.00000000 0.40000000 1.0 0.38750000 0.00000000 0.38750000 1.0 0.37500000 0.00000000 0.37500000 1.0 0.36250000 0.00000000 0.36250000 1.0 0.35000000 0.00000000 0.35000000 1.0 0.33750000 0.00000000 0.33750000 1.0 0.32500000 0.00000000 0.32500000 1.0 0.31250000 0.00000000 0.31250000 1.0 0.30000000 0.00000000 0.30000000 1.0 0.28750000 0.00000000 0.28750000 1.0 0.27500000 0.00000000 0.27500000 1.0 0.26250000 0.00000000 0.26250000 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23750000 0.00000000 0.23750000 1.0 0.22500000 0.00000000 0.22500000 1.0 0.21250000 -0.00000000 0.21250000 1.0 0.20000000 -0.00000000 0.20000000 1.0 0.18750000 -0.00000000 0.18750000 1.0 0.17500000 0.00000000 0.17500000 1.0 0.16250000 0.00000000 0.16250000 1.0 0.15000000 -0.00000000 0.15000000 1.0 0.13750000 0.00000000 0.13750000 1.0 0.12500000 -0.00000000 0.12500000 1.0 0.11250000 0.00000000 0.11250000 1.0 0.10000000 -0.00000000 0.10000000 1.0 0.08750000 -0.00000000 0.08750000 1.0 0.07500000 0.00000000 0.07500000 1.0 0.06250000 -0.00000000 0.06250000 1.0 0.05000000 0.00000000 0.05000000 1.0 0.03750000 -0.00000000 0.03750000 1.0 0.02500000 0.00000000 0.02500000 1.0 0.01250000 -0.00000000 0.01250000 1.0 0.00000000 0.00000000 0.00000000 1.0