! Pwscf input file created with ciftopw.py ! Compound: AlBO3 &control calculation = 'bands' prefix = 'AlBO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9338324957734798 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.6394682916071908 celldm(5) = 0.6394682916071908 celldm(6) = 0.6394682916071909 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-05 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 302 0.00000000 0.00000000 0.00000000 1.0 0.01162791 0.00000000 0.00000000 1.0 0.02325581 0.00000000 0.00000000 1.0 0.03488372 0.00000000 0.00000000 1.0 0.04651163 0.00000000 0.00000000 1.0 0.05813953 0.00000000 0.00000000 1.0 0.06976744 0.00000000 0.00000000 1.0 0.08139535 0.00000000 0.00000000 1.0 0.09302326 0.00000000 0.00000000 1.0 0.10465116 -0.00000000 0.00000000 1.0 0.11627907 0.00000000 0.00000000 1.0 0.12790698 0.00000000 0.00000000 1.0 0.13953488 0.00000000 0.00000000 1.0 0.15116279 -0.00000000 0.00000000 1.0 0.16279070 0.00000000 0.00000000 1.0 0.17441860 -0.00000000 0.00000000 1.0 0.18604651 0.00000000 0.00000000 1.0 0.19767442 0.00000000 0.00000000 1.0 0.20930233 -0.00000000 0.00000000 1.0 0.22093023 0.00000000 0.00000000 1.0 0.23255814 0.00000000 0.00000000 1.0 0.24418605 0.00000000 0.00000000 1.0 0.25581395 0.00000000 0.00000000 1.0 0.26744186 0.00000000 0.00000000 1.0 0.27906977 0.00000000 0.00000000 1.0 0.29069767 0.00000000 0.00000000 1.0 0.30232558 -0.00000000 0.00000000 1.0 0.31395349 0.00000000 0.00000000 1.0 0.32558140 0.00000000 0.00000000 1.0 0.33720930 0.00000000 0.00000000 1.0 0.34883721 -0.00000000 0.00000000 1.0 0.36046512 -0.00000000 0.00000000 1.0 0.37209302 0.00000000 0.00000000 1.0 0.38372093 0.00000000 0.00000000 1.0 0.39534884 0.00000000 0.00000000 1.0 0.40697674 0.00000000 0.00000000 1.0 0.41860465 -0.00000000 0.00000000 1.0 0.43023256 -0.00000000 0.00000000 1.0 0.44186047 0.00000000 0.00000000 1.0 0.45348837 0.00000000 0.00000000 1.0 0.46511628 0.00000000 0.00000000 1.0 0.47674419 -0.00000000 0.00000000 1.0 0.48837209 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00707744 -0.00707744 1.0 0.50000000 0.01415488 -0.01415488 1.0 0.50000000 0.02123231 -0.02123231 1.0 0.50000000 0.02830975 -0.02830975 1.0 0.50000000 0.03538719 -0.03538719 1.0 0.50000000 0.04246463 -0.04246463 1.0 0.50000000 0.04954207 -0.04954207 1.0 0.50000000 0.05661950 -0.05661950 1.0 0.50000000 0.06369694 -0.06369694 1.0 0.50000000 0.07077438 -0.07077438 1.0 0.50000000 0.07785182 -0.07785182 1.0 0.50000000 0.08492926 -0.08492926 1.0 0.50000000 0.09200669 -0.09200669 1.0 0.50000000 0.09908413 -0.09908413 1.0 0.50000000 0.10616157 -0.10616157 1.0 0.50000000 0.11323901 -0.11323901 1.0 0.50000000 0.12031645 -0.12031645 1.0 0.50000000 0.12739388 -0.12739388 1.0 0.50000000 0.13447132 -0.13447132 1.0 0.50000000 0.14154876 -0.14154876 1.0 0.50000000 0.14862620 -0.14862620 1.0 0.50000000 0.15570363 -0.15570363 1.0 0.50000000 0.16278107 -0.16278107 1.0 0.50000000 0.16985851 -0.16985851 1.0 0.50000000 0.17693595 -0.17693595 1.0 0.50000000 0.18401339 -0.18401339 1.0 0.50000000 0.19109082 -0.19109082 1.0 0.50000000 0.19816826 -0.19816826 1.0 0.50000000 0.20524570 -0.20524570 1.0 0.50000000 0.21232314 -0.21232314 1.0 0.50000000 0.21940058 -0.21940058 1.0 0.78059942 0.50000000 0.21940058 1.0 0.77358444 0.50000000 0.22641556 1.0 0.76656945 0.50000000 0.23343055 1.0 0.75955447 0.50000000 0.24044553 1.0 0.75253948 0.50000000 0.24746052 1.0 0.74552450 0.50000000 0.25447550 1.0 0.73850951 0.50000000 0.26149049 1.0 0.73149452 0.50000000 0.26850548 1.0 0.72447954 0.50000000 0.27552046 1.0 0.71746455 0.50000000 0.28253545 1.0 0.71044957 0.50000000 0.28955043 1.0 0.70343458 0.50000000 0.29656542 1.0 0.69641960 0.50000000 0.30358040 1.0 0.68940461 0.50000000 0.31059539 1.0 0.68238963 0.50000000 0.31761037 1.0 0.67537464 0.50000000 0.32462536 1.0 0.66835965 0.50000000 0.33164035 1.0 0.66134467 0.50000000 0.33865533 1.0 0.65432968 0.50000000 0.34567032 1.0 0.64731470 0.50000000 0.35268530 1.0 0.64029971 0.50000000 0.35970029 1.0 0.63328473 0.50000000 0.36671527 1.0 0.62626974 0.50000000 0.37373026 1.0 0.61925476 0.50000000 0.38074524 1.0 0.61223977 0.50000000 0.38776023 1.0 0.60522478 0.50000000 0.39477522 1.0 0.59820980 0.50000000 0.40179020 1.0 0.59119481 0.50000000 0.40880519 1.0 0.58417983 0.50000000 0.41582017 1.0 0.57716484 0.50000000 0.42283516 1.0 0.57014986 0.50000000 0.42985014 1.0 0.56313487 0.50000000 0.43686513 1.0 0.55611988 0.50000000 0.44388012 1.0 0.54910490 0.50000000 0.45089510 1.0 0.54208991 0.50000000 0.45791009 1.0 0.53507493 0.50000000 0.46492507 1.0 0.52805994 0.50000000 0.47194006 1.0 0.52104496 0.50000000 0.47895504 1.0 0.51402997 0.50000000 0.48597003 1.0 0.50701499 0.50000000 0.49298501 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48571429 0.48571429 0.48571429 1.0 0.47142857 0.47142857 0.47142857 1.0 0.45714286 0.45714286 0.45714286 1.0 0.44285714 0.44285714 0.44285714 1.0 0.42857143 0.42857143 0.42857143 1.0 0.41428571 0.41428571 0.41428571 1.0 0.40000000 0.40000000 0.40000000 1.0 0.38571429 0.38571429 0.38571429 1.0 0.37142857 0.37142857 0.37142857 1.0 0.35714286 0.35714286 0.35714286 1.0 0.34285714 0.34285714 0.34285714 1.0 0.32857143 0.32857143 0.32857143 1.0 0.31428571 0.31428571 0.31428571 1.0 0.30000000 0.30000000 0.30000000 1.0 0.28571429 0.28571429 0.28571429 1.0 0.27142857 0.27142857 0.27142857 1.0 0.25714286 0.25714286 0.25714286 1.0 0.24285714 0.24285714 0.24285714 1.0 0.22857143 0.22857143 0.22857143 1.0 0.21428571 0.21428571 0.21428571 1.0 0.20000000 0.20000000 0.20000000 1.0 0.18571429 0.18571429 0.18571429 1.0 0.17142857 0.17142857 0.17142857 1.0 0.15714286 0.15714286 0.15714286 1.0 0.14285714 0.14285714 0.14285714 1.0 0.12857143 0.12857143 0.12857143 1.0 0.11428571 0.11428571 0.11428571 1.0 0.10000000 0.10000000 0.10000000 1.0 0.08571429 0.08571429 0.08571429 1.0 0.07142857 0.07142857 0.07142857 1.0 0.05714286 0.05714286 0.05714286 1.0 0.04285714 0.04285714 0.04285714 1.0 0.02857143 0.02857143 0.02857143 1.0 0.01428571 0.01428571 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00705295 0.00000000 -0.00705295 1.0 0.01410589 0.00000000 -0.01410589 1.0 0.02115884 0.00000000 -0.02115884 1.0 0.02821179 0.00000000 -0.02821179 1.0 0.03526473 0.00000000 -0.03526473 1.0 0.04231768 0.00000000 -0.04231768 1.0 0.04937063 0.00000000 -0.04937063 1.0 0.05642357 0.00000000 -0.05642357 1.0 0.06347652 0.00000000 -0.06347652 1.0 0.07052947 0.00000000 -0.07052947 1.0 0.07758242 0.00000000 -0.07758242 1.0 0.08463536 0.00000000 -0.08463536 1.0 0.09168831 0.00000000 -0.09168831 1.0 0.09874126 0.00000000 -0.09874126 1.0 0.10579420 0.00000000 -0.10579420 1.0 0.11284715 0.00000000 -0.11284715 1.0 0.11990010 0.00000000 -0.11990010 1.0 0.12695304 0.00000000 -0.12695304 1.0 0.13400599 0.00000000 -0.13400599 1.0 0.14105894 0.00000000 -0.14105894 1.0 0.14811188 0.00000000 -0.14811188 1.0 0.15516483 0.00000000 -0.15516483 1.0 0.16221778 0.00000000 -0.16221778 1.0 0.16927072 0.00000000 -0.16927072 1.0 0.17632367 0.00000000 -0.17632367 1.0 0.18337662 0.00000000 -0.18337662 1.0 0.19042956 0.00000000 -0.19042956 1.0 0.19748251 0.00000000 -0.19748251 1.0 0.20453546 0.00000000 -0.20453546 1.0 0.21158840 0.00000000 -0.21158840 1.0 0.21864135 0.00000000 -0.21864135 1.0 0.22569430 0.00000000 -0.22569430 1.0 0.23274725 0.00000000 -0.23274725 1.0 0.23980019 0.00000000 -0.23980019 1.0 0.24685314 0.00000000 -0.24685314 1.0 0.25390609 0.00000000 -0.25390609 1.0 0.26095903 0.00000000 -0.26095903 1.0 0.26801198 0.00000000 -0.26801198 1.0 0.27506493 0.00000000 -0.27506493 1.0 0.28211787 0.00000000 -0.28211787 1.0 0.28917082 0.00000000 -0.28917082 1.0 0.29622377 0.00000000 -0.29622377 1.0 0.30327671 0.00000000 -0.30327671 1.0 0.31032966 0.00000000 -0.31032966 1.0 0.31738261 0.00000000 -0.31738261 1.0 0.32443555 0.00000000 -0.32443555 1.0 0.33148850 0.00000000 -0.33148850 1.0 0.33854145 0.00000000 -0.33854145 1.0 0.34559439 0.00000000 -0.34559439 1.0 0.35264734 0.00000000 -0.35264734 1.0 0.35970029 0.00000000 -0.35970029 1.0 0.64029971 0.35970029 0.00000000 1.0 0.63328473 0.36671527 0.00000000 1.0 0.62626974 0.37373026 0.00000000 1.0 0.61925476 0.38074524 0.00000000 1.0 0.61223977 0.38776023 0.00000000 1.0 0.60522478 0.39477522 0.00000000 1.0 0.59820980 0.40179020 0.00000000 1.0 0.59119481 0.40880519 0.00000000 1.0 0.58417983 0.41582017 0.00000000 1.0 0.57716484 0.42283516 0.00000000 1.0 0.57014986 0.42985014 0.00000000 1.0 0.56313487 0.43686513 0.00000000 1.0 0.55611988 0.44388012 0.00000000 1.0 0.54910490 0.45089510 0.00000000 1.0 0.54208991 0.45791009 0.00000000 1.0 0.53507493 0.46492507 0.00000000 1.0 0.52805994 0.47194006 0.00000000 1.0 0.52104496 0.47895504 0.00000000 1.0 0.51402997 0.48597003 0.00000000 1.0 0.50701499 0.49298501 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51002141 0.51002141 0.01567147 1.0 0.52004282 0.52004282 0.03134294 1.0 0.53006422 0.53006422 0.04701441 1.0 0.54008563 0.54008563 0.06268588 1.0 0.55010704 0.55010704 0.07835735 1.0 0.56012845 0.56012845 0.09402882 1.0 0.57014986 0.57014986 0.10970029 1.0 0.58017126 0.58017126 0.12537176 1.0 0.59019267 0.59019267 0.14104323 1.0 0.60021408 0.60021408 0.15671470 1.0 0.61023549 0.61023549 0.17238617 1.0 0.62025690 0.62025690 0.18805764 1.0 0.63027830 0.63027830 0.20372911 1.0 0.64029971 0.64029971 0.21940058 1.0 0.64029971 0.64029971 0.21940058 1.0 0.63629115 0.63629115 0.22741770 1.0 0.63228259 0.63228259 0.23543483 1.0 0.62827402 0.62827402 0.24345196 1.0 0.62426546 0.62426546 0.25146908 1.0 0.62025690 0.62025690 0.25948621 1.0 0.61624833 0.61624833 0.26750333 1.0 0.61223977 0.61223977 0.27552046 1.0 0.60823121 0.60823121 0.28353759 1.0 0.60422264 0.60422264 0.29155471 1.0 0.60021408 0.60021408 0.29957184 1.0 0.59620552 0.59620552 0.30758897 1.0 0.59219695 0.59219695 0.31560609 1.0 0.58818839 0.58818839 0.32362322 1.0 0.58417983 0.58417983 0.33164035 1.0 0.58017126 0.58017126 0.33965747 1.0 0.57616270 0.57616270 0.34767460 1.0 0.57215414 0.57215414 0.35569173 1.0 0.56814557 0.56814557 0.36370885 1.0 0.56413701 0.56413701 0.37172598 1.0 0.56012845 0.56012845 0.37974310 1.0 0.55611988 0.55611988 0.38776023 1.0 0.55211132 0.55211132 0.39577736 1.0 0.54810276 0.54810276 0.40379448 1.0 0.54409420 0.54409420 0.41181161 1.0 0.54008563 0.54008563 0.41982874 1.0 0.53607707 0.53607707 0.42784586 1.0 0.53206851 0.53206851 0.43586299 1.0 0.52805994 0.52805994 0.44388012 1.0 0.52405138 0.52405138 0.45189724 1.0 0.52004282 0.52004282 0.45991437 1.0 0.51603425 0.51603425 0.46793149 1.0 0.51202569 0.51202569 0.47594862 1.0 0.50801713 0.50801713 0.48396575 1.0 0.50400856 0.50400856 0.49198287 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51169164 0.01498751 0.01498751 1.0 0.52338329 0.02997502 0.02997502 1.0 0.53507493 0.04496254 0.04496254 1.0 0.54676657 0.05995005 0.05995005 1.0 0.55845821 0.07493756 0.07493756 1.0 0.57014986 0.08992507 0.08992507 1.0 0.58184150 0.10491258 0.10491258 1.0 0.59353314 0.11990010 0.11990010 1.0 0.60522478 0.13488761 0.13488761 1.0 0.61691643 0.14987512 0.14987512 1.0 0.62860807 0.16486263 0.16486263 1.0 0.64029971 0.17985014 0.17985014 1.0 0.65199135 0.19483766 0.19483766 1.0 0.66368300 0.20982517 0.20982517 1.0 0.67537464 0.22481268 0.22481268 1.0 0.68706628 0.23980019 0.23980019 1.0 0.69875793 0.25478770 0.25478770 1.0 0.71044957 0.26977522 0.26977522 1.0 0.72214121 0.28476273 0.28476273 1.0 0.73383285 0.29975024 0.29975024 1.0 0.74552450 0.31473775 0.31473775 1.0 0.75721614 0.32972526 0.32972526 1.0 0.76890778 0.34471278 0.34471278 1.0 0.78059942 0.35970029 0.35970029 1.0