! Pwscf input file created with ciftopw.py ! Compound: BMo2 &control calculation = 'bands' prefix = 'BMo2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.6596339830356186 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2673695995974311 celldm(5) = -0.2673695995974311 celldm(6) = -0.4652608008051379 nat = 6 ntyp = 2 ecutwfc = 50.00000000 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 Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 363 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01219512 1.0 -0.00000000 -0.00000000 0.02439024 1.0 -0.00000000 -0.00000000 0.03658537 1.0 -0.00000000 -0.00000000 0.04878049 1.0 -0.00000000 -0.00000000 0.06097561 1.0 -0.00000000 -0.00000000 0.07317073 1.0 -0.00000000 -0.00000000 0.08536585 1.0 -0.00000000 -0.00000000 0.09756098 1.0 -0.00000000 -0.00000000 0.10975610 1.0 -0.00000000 -0.00000000 0.12195122 1.0 -0.00000000 -0.00000000 0.13414634 1.0 -0.00000000 -0.00000000 0.14634146 1.0 -0.00000000 -0.00000000 0.15853659 1.0 -0.00000000 -0.00000000 0.17073171 1.0 -0.00000000 -0.00000000 0.18292683 1.0 -0.00000000 -0.00000000 0.19512195 1.0 -0.00000000 0.00000000 0.20731707 1.0 -0.00000000 -0.00000000 0.21951220 1.0 -0.00000000 -0.00000000 0.23170732 1.0 -0.00000000 -0.00000000 0.24390244 1.0 -0.00000000 -0.00000000 0.25609756 1.0 -0.00000000 -0.00000000 0.26829268 1.0 -0.00000000 0.00000000 0.28048780 1.0 -0.00000000 -0.00000000 0.29268293 1.0 -0.00000000 -0.00000000 0.30487805 1.0 -0.00000000 -0.00000000 0.31707317 1.0 -0.00000000 -0.00000000 0.32926829 1.0 -0.00000000 -0.00000000 0.34146341 1.0 -0.00000000 -0.00000000 0.35365854 1.0 -0.00000000 -0.00000000 0.36585366 1.0 -0.00000000 -0.00000000 0.37804878 1.0 -0.00000000 -0.00000000 0.39024390 1.0 -0.00000000 -0.00000000 0.40243902 1.0 -0.00000000 0.00000000 0.41463415 1.0 -0.00000000 -0.00000000 0.42682927 1.0 -0.00000000 -0.00000000 0.43902439 1.0 -0.00000000 -0.00000000 0.45121951 1.0 -0.00000000 -0.00000000 0.46341463 1.0 -0.00000000 -0.00000000 0.47560976 1.0 -0.00000000 -0.00000000 0.48780488 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.01219512 0.01219512 0.50000000 1.0 -0.02439024 0.02439024 0.50000000 1.0 -0.03658537 0.03658537 0.50000000 1.0 -0.04878049 0.04878049 0.50000000 1.0 -0.06097561 0.06097561 0.50000000 1.0 -0.07317073 0.07317073 0.50000000 1.0 -0.08536585 0.08536585 0.50000000 1.0 -0.09756098 0.09756098 0.50000000 1.0 -0.10975610 0.10975610 0.50000000 1.0 -0.12195122 0.12195122 0.50000000 1.0 -0.13414634 0.13414634 0.50000000 1.0 -0.14634146 0.14634146 0.50000000 1.0 -0.15853659 0.15853659 0.50000000 1.0 -0.17073171 0.17073171 0.50000000 1.0 -0.18292683 0.18292683 0.50000000 1.0 -0.19512195 0.19512195 0.50000000 1.0 -0.20731707 0.20731707 0.50000000 1.0 -0.21951220 0.21951220 0.50000000 1.0 -0.23170732 0.23170732 0.50000000 1.0 -0.24390244 0.24390244 0.50000000 1.0 -0.25609756 0.25609756 0.50000000 1.0 -0.26829268 0.26829268 0.50000000 1.0 -0.28048780 0.28048780 0.50000000 1.0 -0.29268293 0.29268293 0.50000000 1.0 -0.30487805 0.30487805 0.50000000 1.0 -0.31707317 0.31707317 0.50000000 1.0 -0.32926829 0.32926829 0.50000000 1.0 -0.34146341 0.34146341 0.50000000 1.0 -0.35365854 0.35365854 0.50000000 1.0 -0.36585366 0.36585366 0.50000000 1.0 -0.37804878 0.37804878 0.50000000 1.0 -0.39024390 0.39024390 0.50000000 1.0 -0.40243902 0.40243902 0.50000000 1.0 -0.41463415 0.41463415 0.50000000 1.0 -0.42682927 0.42682927 0.50000000 1.0 -0.43902439 0.43902439 0.50000000 1.0 -0.45121951 0.45121951 0.50000000 1.0 -0.46341463 0.46341463 0.50000000 1.0 -0.47560976 0.47560976 0.50000000 1.0 -0.48780488 0.48780488 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.49122807 0.49122807 0.49122807 1.0 -0.48245614 0.48245614 0.48245614 1.0 -0.47368421 0.47368421 0.47368421 1.0 -0.46491228 0.46491228 0.46491228 1.0 -0.45614035 0.45614035 0.45614035 1.0 -0.44736842 0.44736842 0.44736842 1.0 -0.43859649 0.43859649 0.43859649 1.0 -0.42982456 0.42982456 0.42982456 1.0 -0.42105263 0.42105263 0.42105263 1.0 -0.41228070 0.41228070 0.41228070 1.0 -0.40350877 0.40350877 0.40350877 1.0 -0.39473684 0.39473684 0.39473684 1.0 -0.38596491 0.38596491 0.38596491 1.0 -0.37719298 0.37719298 0.37719298 1.0 -0.36842105 0.36842105 0.36842105 1.0 -0.35964912 0.35964912 0.35964912 1.0 -0.35087719 0.35087719 0.35087719 1.0 -0.34210526 0.34210526 0.34210526 1.0 -0.33333333 0.33333333 0.33333333 1.0 -0.32456140 0.32456140 0.32456140 1.0 -0.31578947 0.31578947 0.31578947 1.0 -0.30701754 0.30701754 0.30701754 1.0 -0.29824561 0.29824561 0.29824561 1.0 -0.28947368 0.28947368 0.28947368 1.0 -0.28070175 0.28070175 0.28070175 1.0 -0.27192982 0.27192982 0.27192982 1.0 -0.26315789 0.26315789 0.26315789 1.0 -0.25438596 0.25438596 0.25438596 1.0 -0.24561404 0.24561404 0.24561404 1.0 -0.23684211 0.23684211 0.23684211 1.0 -0.22807018 0.22807018 0.22807018 1.0 -0.21929825 0.21929825 0.21929825 1.0 -0.21052632 0.21052632 0.21052632 1.0 -0.20175439 0.20175439 0.20175439 1.0 -0.19298246 0.19298246 0.19298246 1.0 -0.18421053 0.18421053 0.18421053 1.0 -0.17543860 0.17543860 0.17543860 1.0 -0.16666667 0.16666667 0.16666667 1.0 -0.15789474 0.15789474 0.15789474 1.0 -0.14912281 0.14912281 0.14912281 1.0 -0.14035088 0.14035088 0.14035088 1.0 -0.13157895 0.13157895 0.13157895 1.0 -0.12280702 0.12280702 0.12280702 1.0 -0.11403509 0.11403509 0.11403509 1.0 -0.10526316 0.10526316 0.10526316 1.0 -0.09649123 0.09649123 0.09649123 1.0 -0.08771930 0.08771930 0.08771930 1.0 -0.07894737 0.07894737 0.07894737 1.0 -0.07017544 0.07017544 0.07017544 1.0 -0.06140351 0.06140351 0.06140351 1.0 -0.05263158 0.05263158 0.05263158 1.0 -0.04385965 0.04385965 0.04385965 1.0 -0.03508772 0.03508772 0.03508772 1.0 -0.02631579 0.02631579 0.02631579 1.0 -0.01754386 0.01754386 0.01754386 1.0 -0.00877193 0.00877193 0.00877193 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00745642 0.00745642 -0.00745642 1.0 0.01491284 0.01491284 -0.01491284 1.0 0.02236926 0.02236926 -0.02236926 1.0 0.02982568 0.02982568 -0.02982568 1.0 0.03728210 0.03728210 -0.03728210 1.0 0.04473852 0.04473852 -0.04473852 1.0 0.05219494 0.05219494 -0.05219494 1.0 0.05965136 0.05965136 -0.05965136 1.0 0.06710778 0.06710778 -0.06710778 1.0 0.07456420 0.07456420 -0.07456420 1.0 0.08202062 0.08202062 -0.08202062 1.0 0.08947704 0.08947704 -0.08947704 1.0 0.09693346 0.09693346 -0.09693346 1.0 0.10438988 0.10438988 -0.10438988 1.0 0.11184630 0.11184630 -0.11184630 1.0 0.11930272 0.11930272 -0.11930272 1.0 0.12675914 0.12675914 -0.12675914 1.0 0.13421556 0.13421556 -0.13421556 1.0 0.14167198 0.14167198 -0.14167198 1.0 0.14912840 0.14912840 -0.14912840 1.0 0.15658482 0.15658482 -0.15658482 1.0 0.16404124 0.16404124 -0.16404124 1.0 0.17149766 0.17149766 -0.17149766 1.0 0.17895408 0.17895408 -0.17895408 1.0 0.18641050 0.18641050 -0.18641050 1.0 0.19386692 0.19386692 -0.19386692 1.0 0.20132334 0.20132334 -0.20132334 1.0 0.20877976 0.20877976 -0.20877976 1.0 0.21623618 0.21623618 -0.21623618 1.0 0.22369260 0.22369260 -0.22369260 1.0 0.23114902 0.23114902 -0.23114902 1.0 0.23860544 0.23860544 -0.23860544 1.0 0.24606186 0.24606186 -0.24606186 1.0 0.25351828 0.25351828 -0.25351828 1.0 0.26097470 0.26097470 -0.26097470 1.0 0.26843112 0.26843112 -0.26843112 1.0 0.27588754 0.27588754 -0.27588754 1.0 0.28334396 0.28334396 -0.28334396 1.0 0.29080038 0.29080038 -0.29080038 1.0 0.29825680 0.29825680 -0.29825680 1.0 0.30571322 0.30571322 -0.30571322 1.0 0.31316964 0.31316964 -0.31316964 1.0 0.32062606 0.32062606 -0.32062606 1.0 0.32808248 0.32808248 -0.32808248 1.0 0.33553890 0.33553890 -0.33553890 1.0 0.34299532 0.34299532 -0.34299532 1.0 0.35045174 0.35045174 -0.35045174 1.0 0.35790816 0.35790816 -0.35790816 1.0 0.36536458 0.36536458 -0.36536458 1.0 0.37282100 0.37282100 -0.37282100 1.0 0.38027742 0.38027742 -0.38027742 1.0 0.38773384 0.38773384 -0.38773384 1.0 0.39519026 0.39519026 -0.39519026 1.0 0.40264668 0.40264668 -0.40264668 1.0 0.41010310 0.41010310 -0.41010310 1.0 0.41755952 0.41755952 -0.41755952 1.0 0.42501594 0.42501594 -0.42501594 1.0 0.43247236 0.43247236 -0.43247236 1.0 0.43247236 0.43247236 -0.43247236 1.0 0.42858997 0.42858997 -0.41795167 1.0 0.42470758 0.42470758 -0.40343099 1.0 0.42082519 0.42082519 -0.38891030 1.0 0.41694280 0.41694280 -0.37438961 1.0 0.41306041 0.41306041 -0.35986892 1.0 0.40917802 0.40917802 -0.34534823 1.0 0.40529563 0.40529563 -0.33082754 1.0 0.40141324 0.40141324 -0.31630685 1.0 0.39753085 0.39753085 -0.30178617 1.0 0.39364846 0.39364846 -0.28726548 1.0 0.38976606 0.38976606 -0.27274479 1.0 0.38588367 0.38588367 -0.25822410 1.0 0.38200128 0.38200128 -0.24370341 1.0 0.37811889 0.37811889 -0.22918272 1.0 0.37423650 0.37423650 -0.21466203 1.0 0.37035411 0.37035411 -0.20014135 1.0 0.36647172 0.36647172 -0.18562066 1.0 0.36258933 0.36258933 -0.17109997 1.0 0.35870694 0.35870694 -0.15657928 1.0 0.35482455 0.35482455 -0.14205859 1.0 0.35094216 0.35094216 -0.12753790 1.0 0.34705977 0.34705977 -0.11301721 1.0 0.34317738 0.34317738 -0.09849653 1.0 0.33929499 0.33929499 -0.08397584 1.0 0.33541260 0.33541260 -0.06945515 1.0 0.33153020 0.33153020 -0.05493446 1.0 0.32764781 0.32764781 -0.04041377 1.0 0.32376542 0.32376542 -0.02589308 1.0 0.31988303 0.31988303 -0.01137239 1.0 0.31600064 0.31600064 0.00314829 1.0 0.31211825 0.31211825 0.01766898 1.0 0.30823586 0.30823586 0.03218967 1.0 0.30435347 0.30435347 0.04671036 1.0 0.30047108 0.30047108 0.06123105 1.0 0.29658869 0.29658869 0.07575174 1.0 0.29270630 0.29270630 0.09027243 1.0 0.28882391 0.28882391 0.10479311 1.0 0.28494152 0.28494152 0.11931380 1.0 0.28105913 0.28105913 0.13383449 1.0 0.27717673 0.27717673 0.14835518 1.0 0.27329434 0.27329434 0.16287587 1.0 0.26941195 0.26941195 0.17739656 1.0 0.26552956 0.26552956 0.19191725 1.0 0.26164717 0.26164717 0.20643793 1.0 0.25776478 0.25776478 0.22095862 1.0 0.25388239 0.25388239 0.23547931 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.24137931 0.25862069 0.24137931 1.0 0.23275862 0.26724138 0.23275862 1.0 0.22413793 0.27586207 0.22413793 1.0 0.21551724 0.28448276 0.21551724 1.0 0.20689655 0.29310345 0.20689655 1.0 0.19827586 0.30172414 0.19827586 1.0 0.18965517 0.31034483 0.18965517 1.0 0.18103448 0.31896552 0.18103448 1.0 0.17241379 0.32758621 0.17241379 1.0 0.16379310 0.33620690 0.16379310 1.0 0.15517241 0.34482759 0.15517241 1.0 0.14655172 0.35344828 0.14655172 1.0 0.13793103 0.36206897 0.13793103 1.0 0.12931034 0.37068966 0.12931034 1.0 0.12068966 0.37931034 0.12068966 1.0 0.11206897 0.38793103 0.11206897 1.0 0.10344828 0.39655172 0.10344828 1.0 0.09482759 0.40517241 0.09482759 1.0 0.08620690 0.41379310 0.08620690 1.0 0.07758621 0.42241379 0.07758621 1.0 0.06896552 0.43103448 0.06896552 1.0 0.06034483 0.43965517 0.06034483 1.0 0.05172414 0.44827586 0.05172414 1.0 0.04310345 0.45689655 0.04310345 1.0 0.03448276 0.46551724 0.03448276 1.0 0.02586207 0.47413793 0.02586207 1.0 0.01724138 0.48275862 0.01724138 1.0 0.00862069 0.49137931 0.00862069 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.01138085 0.50177704 0.01138085 1.0 -0.02276170 0.50355409 0.02276170 1.0 -0.03414255 0.50533113 0.03414255 1.0 -0.04552341 0.50710817 0.04552341 1.0 -0.05690426 0.50888522 0.05690426 1.0 -0.06828511 0.51066226 0.06828511 1.0 -0.07966596 0.51243930 0.07966596 1.0 -0.09104681 0.51421634 0.09104681 1.0 -0.10242766 0.51599339 0.10242766 1.0 -0.11380852 0.51777043 0.11380852 1.0 -0.12518937 0.51954747 0.12518937 1.0 -0.13657022 0.52132452 0.13657022 1.0 -0.14795107 0.52310156 0.14795107 1.0 -0.15933192 0.52487860 0.15933192 1.0 -0.17071277 0.52665565 0.17071277 1.0 -0.18209363 0.52843269 0.18209363 1.0 -0.19347448 0.53020973 0.19347448 1.0 -0.20485533 0.53198678 0.20485533 1.0 -0.21623618 0.53376382 0.21623618 1.0 -0.22761703 0.53554086 0.22761703 1.0 -0.23899788 0.53731791 0.23899788 1.0 -0.25037874 0.53909495 0.25037874 1.0 -0.26175959 0.54087199 0.26175959 1.0 -0.27314044 0.54264903 0.27314044 1.0 -0.28452129 0.54442608 0.28452129 1.0 -0.29590214 0.54620312 0.29590214 1.0 -0.30728299 0.54798016 0.30728299 1.0 -0.31866385 0.54975721 0.31866385 1.0 -0.33004470 0.55153425 0.33004470 1.0 -0.34142555 0.55331129 0.34142555 1.0 -0.35280640 0.55508834 0.35280640 1.0 -0.36418725 0.55686538 0.36418725 1.0 -0.37556810 0.55864242 0.37556810 1.0 -0.38694896 0.56041947 0.38694896 1.0 -0.39832981 0.56219651 0.39832981 1.0 -0.40971066 0.56397355 0.40971066 1.0 -0.42109151 0.56575059 0.42109151 1.0 -0.43247236 0.56752764 0.43247236 1.0 -0.43247236 0.56752764 0.43247236 1.0 -0.43997543 0.56002457 0.43997543 1.0 -0.44747850 0.55252150 0.44747850 1.0 -0.45498157 0.54501843 0.45498157 1.0 -0.46248465 0.53751535 0.46248465 1.0 -0.46998772 0.53001228 0.46998772 1.0 -0.47749079 0.52250921 0.47749079 1.0 -0.48499386 0.51500614 0.48499386 1.0 -0.49249693 0.50750307 0.49249693 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.00735294 0.00735294 0.49264706 1.0 0.01470588 0.01470588 0.48529412 1.0 0.02205882 0.02205882 0.47794118 1.0 0.02941176 0.02941176 0.47058824 1.0 0.03676471 0.03676471 0.46323529 1.0 0.04411765 0.04411765 0.45588235 1.0 0.05147059 0.05147059 0.44852941 1.0 0.05882353 0.05882353 0.44117647 1.0 0.06617647 0.06617647 0.43382353 1.0 0.07352941 0.07352941 0.42647059 1.0 0.08088235 0.08088235 0.41911765 1.0 0.08823529 0.08823529 0.41176471 1.0 0.09558824 0.09558824 0.40441176 1.0 0.10294118 0.10294118 0.39705882 1.0 0.11029412 0.11029412 0.38970588 1.0 0.11764706 0.11764706 0.38235294 1.0 0.12500000 0.12500000 0.37500000 1.0 0.13235294 0.13235294 0.36764706 1.0 0.13970588 0.13970588 0.36029412 1.0 0.14705882 0.14705882 0.35294118 1.0 0.15441176 0.15441176 0.34558824 1.0 0.16176471 0.16176471 0.33823529 1.0 0.16911765 0.16911765 0.33088235 1.0 0.17647059 0.17647059 0.32352941 1.0 0.18382353 0.18382353 0.31617647 1.0 0.19117647 0.19117647 0.30882353 1.0 0.19852941 0.19852941 0.30147059 1.0 0.20588235 0.20588235 0.29411765 1.0 0.21323529 0.21323529 0.28676471 1.0 0.22058824 0.22058824 0.27941176 1.0 0.22794118 0.22794118 0.27205882 1.0 0.23529412 0.23529412 0.26470588 1.0 0.24264706 0.24264706 0.25735294 1.0 0.25000000 0.25000000 0.25000000 1.0