! Pwscf input file created with ciftopw.py ! Compound: Be12Pd &control calculation = 'bands' prefix = 'Be12Pd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5133102610798499 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1459623772482603 celldm(5) = -0.1459623772482603 celldm(6) = -0.7080752455034789 nat = 13 ntyp = 2 ecutwfc = 81.00000000 ecutrho = 871.00000000 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 Be 9.0122 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 309 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01612903 1.0 0.00000000 0.00000000 0.03225806 1.0 -0.00000000 0.00000000 0.04838710 1.0 0.00000000 0.00000000 0.06451613 1.0 0.00000000 0.00000000 0.08064516 1.0 -0.00000000 0.00000000 0.09677419 1.0 0.00000000 -0.00000000 0.11290323 1.0 0.00000000 0.00000000 0.12903226 1.0 0.00000000 0.00000000 0.14516129 1.0 0.00000000 0.00000000 0.16129032 1.0 0.00000000 -0.00000000 0.17741935 1.0 -0.00000000 0.00000000 0.19354839 1.0 0.00000000 0.00000000 0.20967742 1.0 0.00000000 -0.00000000 0.22580645 1.0 -0.00000000 0.00000000 0.24193548 1.0 0.00000000 0.00000000 0.25806452 1.0 0.00000000 0.00000000 0.27419355 1.0 0.00000000 0.00000000 0.29032258 1.0 0.00000000 0.00000000 0.30645161 1.0 0.00000000 0.00000000 0.32258065 1.0 0.00000000 0.00000000 0.33870968 1.0 0.00000000 -0.00000000 0.35483871 1.0 0.00000000 -0.00000000 0.37096774 1.0 -0.00000000 0.00000000 0.38709677 1.0 0.00000000 0.00000000 0.40322581 1.0 0.00000000 0.00000000 0.41935484 1.0 0.00000000 -0.00000000 0.43548387 1.0 0.00000000 -0.00000000 0.45161290 1.0 0.00000000 0.00000000 0.46774194 1.0 -0.00000000 0.00000000 0.48387097 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01612903 0.01612903 0.50000000 1.0 -0.03225806 0.03225806 0.50000000 1.0 -0.04838710 0.04838710 0.50000000 1.0 -0.06451613 0.06451613 0.50000000 1.0 -0.08064516 0.08064516 0.50000000 1.0 -0.09677419 0.09677419 0.50000000 1.0 -0.11290323 0.11290323 0.50000000 1.0 -0.12903226 0.12903226 0.50000000 1.0 -0.14516129 0.14516129 0.50000000 1.0 -0.16129032 0.16129032 0.50000000 1.0 -0.17741935 0.17741935 0.50000000 1.0 -0.19354839 0.19354839 0.50000000 1.0 -0.20967742 0.20967742 0.50000000 1.0 -0.22580645 0.22580645 0.50000000 1.0 -0.24193548 0.24193548 0.50000000 1.0 -0.25806452 0.25806452 0.50000000 1.0 -0.27419355 0.27419355 0.50000000 1.0 -0.29032258 0.29032258 0.50000000 1.0 -0.30645161 0.30645161 0.50000000 1.0 -0.32258065 0.32258065 0.50000000 1.0 -0.33870968 0.33870968 0.50000000 1.0 -0.35483871 0.35483871 0.50000000 1.0 -0.37096774 0.37096774 0.50000000 1.0 -0.38709677 0.38709677 0.50000000 1.0 -0.40322581 0.40322581 0.50000000 1.0 -0.41935484 0.41935484 0.50000000 1.0 -0.43548387 0.43548387 0.50000000 1.0 -0.45161290 0.45161290 0.50000000 1.0 -0.46774194 0.46774194 0.50000000 1.0 -0.48387097 0.48387097 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.48863636 0.48863636 0.48863636 1.0 -0.47727273 0.47727273 0.47727273 1.0 -0.46590909 0.46590909 0.46590909 1.0 -0.45454545 0.45454545 0.45454545 1.0 -0.44318182 0.44318182 0.44318182 1.0 -0.43181818 0.43181818 0.43181818 1.0 -0.42045455 0.42045455 0.42045455 1.0 -0.40909091 0.40909091 0.40909091 1.0 -0.39772727 0.39772727 0.39772727 1.0 -0.38636364 0.38636364 0.38636364 1.0 -0.37500000 0.37500000 0.37500000 1.0 -0.36363636 0.36363636 0.36363636 1.0 -0.35227273 0.35227273 0.35227273 1.0 -0.34090909 0.34090909 0.34090909 1.0 -0.32954545 0.32954545 0.32954545 1.0 -0.31818182 0.31818182 0.31818182 1.0 -0.30681818 0.30681818 0.30681818 1.0 -0.29545455 0.29545455 0.29545455 1.0 -0.28409091 0.28409091 0.28409091 1.0 -0.27272727 0.27272727 0.27272727 1.0 -0.26136364 0.26136364 0.26136364 1.0 -0.25000000 0.25000000 0.25000000 1.0 -0.23863636 0.23863636 0.23863636 1.0 -0.22727273 0.22727273 0.22727273 1.0 -0.21590909 0.21590909 0.21590909 1.0 -0.20454545 0.20454545 0.20454545 1.0 -0.19318182 0.19318182 0.19318182 1.0 -0.18181818 0.18181818 0.18181818 1.0 -0.17045455 0.17045455 0.17045455 1.0 -0.15909091 0.15909091 0.15909091 1.0 -0.14772727 0.14772727 0.14772727 1.0 -0.13636364 0.13636364 0.13636364 1.0 -0.12500000 0.12500000 0.12500000 1.0 -0.11363636 0.11363636 0.11363636 1.0 -0.10227273 0.10227273 0.10227273 1.0 -0.09090909 0.09090909 0.09090909 1.0 -0.07954545 0.07954545 0.07954545 1.0 -0.06818182 0.06818182 0.06818182 1.0 -0.05681818 0.05681818 0.05681818 1.0 -0.04545455 0.04545455 0.04545455 1.0 -0.03409091 0.03409091 0.03409091 1.0 -0.02272727 0.02272727 0.02272727 1.0 -0.01136364 0.01136364 0.01136364 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00670909 0.00670909 -0.00670909 1.0 0.01341817 0.01341817 -0.01341817 1.0 0.02012726 0.02012726 -0.02012726 1.0 0.02683634 0.02683634 -0.02683634 1.0 0.03354543 0.03354543 -0.03354543 1.0 0.04025452 0.04025452 -0.04025452 1.0 0.04696360 0.04696360 -0.04696360 1.0 0.05367269 0.05367269 -0.05367269 1.0 0.06038177 0.06038177 -0.06038177 1.0 0.06709086 0.06709086 -0.06709086 1.0 0.07379995 0.07379995 -0.07379995 1.0 0.08050903 0.08050903 -0.08050903 1.0 0.08721812 0.08721812 -0.08721812 1.0 0.09392720 0.09392720 -0.09392720 1.0 0.10063629 0.10063629 -0.10063629 1.0 0.10734538 0.10734538 -0.10734538 1.0 0.11405446 0.11405446 -0.11405446 1.0 0.12076355 0.12076355 -0.12076355 1.0 0.12747263 0.12747263 -0.12747263 1.0 0.13418172 0.13418172 -0.13418172 1.0 0.14089081 0.14089081 -0.14089081 1.0 0.14759989 0.14759989 -0.14759989 1.0 0.15430898 0.15430898 -0.15430898 1.0 0.16101806 0.16101806 -0.16101806 1.0 0.16772715 0.16772715 -0.16772715 1.0 0.17443624 0.17443624 -0.17443624 1.0 0.18114532 0.18114532 -0.18114532 1.0 0.18785441 0.18785441 -0.18785441 1.0 0.19456349 0.19456349 -0.19456349 1.0 0.20127258 0.20127258 -0.20127258 1.0 0.20798167 0.20798167 -0.20798167 1.0 0.21469075 0.21469075 -0.21469075 1.0 0.22139984 0.22139984 -0.22139984 1.0 0.22810893 0.22810893 -0.22810893 1.0 0.23481801 0.23481801 -0.23481801 1.0 0.24152710 0.24152710 -0.24152710 1.0 0.24823618 0.24823618 -0.24823618 1.0 0.25494527 0.25494527 -0.25494527 1.0 0.26165436 0.26165436 -0.26165436 1.0 0.26836344 0.26836344 -0.26836344 1.0 0.27507253 0.27507253 -0.27507253 1.0 0.28178161 0.28178161 -0.28178161 1.0 0.28849070 0.28849070 -0.28849070 1.0 0.29519979 0.29519979 -0.29519979 1.0 0.30190887 0.30190887 -0.30190887 1.0 0.30861796 0.30861796 -0.30861796 1.0 0.31532704 0.31532704 -0.31532704 1.0 0.32203613 0.32203613 -0.32203613 1.0 0.32874522 0.32874522 -0.32874522 1.0 0.33545430 0.33545430 -0.33545430 1.0 0.33545430 0.33545430 -0.33545430 1.0 0.33294094 0.33294094 -0.31823506 1.0 0.33042758 0.33042758 -0.30101581 1.0 0.32791422 0.32791422 -0.28379657 1.0 0.32540085 0.32540085 -0.26657732 1.0 0.32288749 0.32288749 -0.24935808 1.0 0.32037413 0.32037413 -0.23213884 1.0 0.31786077 0.31786077 -0.21491959 1.0 0.31534741 0.31534741 -0.19770035 1.0 0.31283405 0.31283405 -0.18048110 1.0 0.31032068 0.31032068 -0.16326186 1.0 0.30780732 0.30780732 -0.14604262 1.0 0.30529396 0.30529396 -0.12882337 1.0 0.30278060 0.30278060 -0.11160413 1.0 0.30026724 0.30026724 -0.09438488 1.0 0.29775387 0.29775387 -0.07716564 1.0 0.29524051 0.29524051 -0.05994639 1.0 0.29272715 0.29272715 -0.04272715 1.0 0.29021379 0.29021379 -0.02550791 1.0 0.28770043 0.28770043 -0.00828866 1.0 0.28518707 0.28518707 0.00893058 1.0 0.28267370 0.28267370 0.02614983 1.0 0.28016034 0.28016034 0.04336907 1.0 0.27764698 0.27764698 0.06058831 1.0 0.27513362 0.27513362 0.07780756 1.0 0.27262026 0.27262026 0.09502680 1.0 0.27010689 0.27010689 0.11224605 1.0 0.26759353 0.26759353 0.12946529 1.0 0.26508017 0.26508017 0.14668454 1.0 0.26256681 0.26256681 0.16390378 1.0 0.26005345 0.26005345 0.18112302 1.0 0.25754009 0.25754009 0.19834227 1.0 0.25502672 0.25502672 0.21556151 1.0 0.25251336 0.25251336 0.23278076 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23863636 0.26136364 0.23863636 1.0 0.22727273 0.27272727 0.22727273 1.0 0.21590909 0.28409091 0.21590909 1.0 0.20454545 0.29545455 0.20454545 1.0 0.19318182 0.30681818 0.19318182 1.0 0.18181818 0.31818182 0.18181818 1.0 0.17045455 0.32954545 0.17045455 1.0 0.15909091 0.34090909 0.15909091 1.0 0.14772727 0.35227273 0.14772727 1.0 0.13636364 0.36363636 0.13636364 1.0 0.12500000 0.37500000 0.12500000 1.0 0.11363636 0.38636364 0.11363636 1.0 0.10227273 0.39772727 0.10227273 1.0 0.09090909 0.40909091 0.09090909 1.0 0.07954545 0.42045455 0.07954545 1.0 0.06818182 0.43181818 0.06818182 1.0 0.05681818 0.44318182 0.05681818 1.0 0.04545455 0.45454545 0.04545455 1.0 0.03409091 0.46590909 0.03409091 1.0 0.02272727 0.47727273 0.02272727 1.0 0.01136364 0.48863636 0.01136364 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 -0.01290209 0.50632868 0.01290209 1.0 -0.02580418 0.51265736 0.02580418 1.0 -0.03870627 0.51898604 0.03870627 1.0 -0.05160835 0.52531472 0.05160835 1.0 -0.06451044 0.53164340 0.06451044 1.0 -0.07741253 0.53797208 0.07741253 1.0 -0.09031462 0.54430076 0.09031462 1.0 -0.10321671 0.55062945 0.10321671 1.0 -0.11611880 0.55695813 0.11611880 1.0 -0.12902089 0.56328681 0.12902089 1.0 -0.14192297 0.56961549 0.14192297 1.0 -0.15482506 0.57594417 0.15482506 1.0 -0.16772715 0.58227285 0.16772715 1.0 -0.18062924 0.58860153 0.18062924 1.0 -0.19353133 0.59493021 0.19353133 1.0 -0.20643342 0.60125889 0.20643342 1.0 -0.21933550 0.60758757 0.21933550 1.0 -0.23223759 0.61391625 0.23223759 1.0 -0.24513968 0.62024493 0.24513968 1.0 -0.25804177 0.62657361 0.25804177 1.0 -0.27094386 0.63290229 0.27094386 1.0 -0.28384595 0.63923098 0.28384595 1.0 -0.29674804 0.64555966 0.29674804 1.0 -0.30965012 0.65188834 0.30965012 1.0 -0.32255221 0.65821702 0.32255221 1.0 -0.33545430 0.66454570 0.33545430 1.0 -0.33545430 0.66454570 0.33545430 1.0 -0.34203613 0.65796387 0.34203613 1.0 -0.34861796 0.65138204 0.34861796 1.0 -0.35519979 0.64480021 0.35519979 1.0 -0.36178161 0.63821839 0.36178161 1.0 -0.36836344 0.63163656 0.36836344 1.0 -0.37494527 0.62505473 0.37494527 1.0 -0.38152710 0.61847290 0.38152710 1.0 -0.38810893 0.61189107 0.38810893 1.0 -0.39469075 0.60530925 0.39469075 1.0 -0.40127258 0.59872742 0.40127258 1.0 -0.40785441 0.59214559 0.40785441 1.0 -0.41443624 0.58556376 0.41443624 1.0 -0.42101806 0.57898194 0.42101806 1.0 -0.42759989 0.57240011 0.42759989 1.0 -0.43418172 0.56581828 0.43418172 1.0 -0.44076355 0.55923645 0.44076355 1.0 -0.44734538 0.55265462 0.44734538 1.0 -0.45392720 0.54607280 0.45392720 1.0 -0.46050903 0.53949097 0.46050903 1.0 -0.46709086 0.53290914 0.46709086 1.0 -0.47367269 0.52632731 0.47367269 1.0 -0.48025452 0.51974548 0.48025452 1.0 -0.48683634 0.51316366 0.48683634 1.0 -0.49341817 0.50658183 0.49341817 1.0 -0.50000000 0.50000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00675676 0.00675676 0.49324324 1.0 0.01351351 0.01351351 0.48648649 1.0 0.02027027 0.02027027 0.47972973 1.0 0.02702703 0.02702703 0.47297297 1.0 0.03378378 0.03378378 0.46621622 1.0 0.04054054 0.04054054 0.45945946 1.0 0.04729730 0.04729730 0.45270270 1.0 0.05405405 0.05405405 0.44594595 1.0 0.06081081 0.06081081 0.43918919 1.0 0.06756757 0.06756757 0.43243243 1.0 0.07432432 0.07432432 0.42567568 1.0 0.08108108 0.08108108 0.41891892 1.0 0.08783784 0.08783784 0.41216216 1.0 0.09459459 0.09459459 0.40540541 1.0 0.10135135 0.10135135 0.39864865 1.0 0.10810811 0.10810811 0.39189189 1.0 0.11486486 0.11486486 0.38513514 1.0 0.12162162 0.12162162 0.37837838 1.0 0.12837838 0.12837838 0.37162162 1.0 0.13513514 0.13513514 0.36486486 1.0 0.14189189 0.14189189 0.35810811 1.0 0.14864865 0.14864865 0.35135135 1.0 0.15540541 0.15540541 0.34459459 1.0 0.16216216 0.16216216 0.33783784 1.0 0.16891892 0.16891892 0.33108108 1.0 0.17567568 0.17567568 0.32432432 1.0 0.18243243 0.18243243 0.31756757 1.0 0.18918919 0.18918919 0.31081081 1.0 0.19594595 0.19594595 0.30405405 1.0 0.20270270 0.20270270 0.29729730 1.0 0.20945946 0.20945946 0.29054054 1.0 0.21621622 0.21621622 0.28378378 1.0 0.22297297 0.22297297 0.27702703 1.0 0.22972973 0.22972973 0.27027027 1.0 0.23648649 0.23648649 0.26351351 1.0 0.24324324 0.24324324 0.25675676 1.0 0.25000000 0.25000000 0.25000000 1.0