! Pwscf input file created with ciftopw.py ! Compound: Mn &control calculation = 'bands' prefix = 'Mn' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.4599072673812881 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2378663883612096 celldm(5) = -0.2378663883612096 celldm(6) = -0.5242672232775807 nat = 2 ntyp = 1 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 370 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 0.00688225 0.00688225 -0.00688225 1.0 0.01376451 0.01376451 -0.01376451 1.0 0.02064676 0.02064676 -0.02064676 1.0 0.02752901 0.02752901 -0.02752901 1.0 0.03441127 0.03441127 -0.03441127 1.0 0.04129352 0.04129352 -0.04129352 1.0 0.04817577 0.04817577 -0.04817577 1.0 0.05505803 0.05505803 -0.05505803 1.0 0.06194028 0.06194028 -0.06194028 1.0 0.06882253 0.06882253 -0.06882253 1.0 0.07570479 0.07570479 -0.07570479 1.0 0.08258704 0.08258704 -0.08258704 1.0 0.08946929 0.08946929 -0.08946929 1.0 0.09635155 0.09635155 -0.09635155 1.0 0.10323380 0.10323380 -0.10323380 1.0 0.11011605 0.11011605 -0.11011605 1.0 0.11699831 0.11699831 -0.11699831 1.0 0.12388056 0.12388056 -0.12388056 1.0 0.13076281 0.13076281 -0.13076281 1.0 0.13764507 0.13764507 -0.13764507 1.0 0.14452732 0.14452732 -0.14452732 1.0 0.15140957 0.15140957 -0.15140957 1.0 0.15829183 0.15829183 -0.15829183 1.0 0.16517408 0.16517408 -0.16517408 1.0 0.17205633 0.17205633 -0.17205633 1.0 0.17893859 0.17893859 -0.17893859 1.0 0.18582084 0.18582084 -0.18582084 1.0 0.19270309 0.19270309 -0.19270309 1.0 0.19958535 0.19958535 -0.19958535 1.0 0.20646760 0.20646760 -0.20646760 1.0 0.21334985 0.21334985 -0.21334985 1.0 0.22023211 0.22023211 -0.22023211 1.0 0.22711436 0.22711436 -0.22711436 1.0 0.23399661 0.23399661 -0.23399661 1.0 0.24087887 0.24087887 -0.24087887 1.0 0.24776112 0.24776112 -0.24776112 1.0 0.25464337 0.25464337 -0.25464337 1.0 0.26152563 0.26152563 -0.26152563 1.0 0.26840788 0.26840788 -0.26840788 1.0 0.27529013 0.27529013 -0.27529013 1.0 0.28217239 0.28217239 -0.28217239 1.0 0.28905464 0.28905464 -0.28905464 1.0 0.29593689 0.29593689 -0.29593689 1.0 0.30281915 0.30281915 -0.30281915 1.0 0.30970140 0.30970140 -0.30970140 1.0 0.31658365 0.31658365 -0.31658365 1.0 0.32346590 0.32346590 -0.32346590 1.0 0.33034816 0.33034816 -0.33034816 1.0 0.33723041 0.33723041 -0.33723041 1.0 0.34411266 0.34411266 -0.34411266 1.0 0.35099492 0.35099492 -0.35099492 1.0 0.35787717 0.35787717 -0.35787717 1.0 0.36475942 0.36475942 -0.36475942 1.0 0.37164168 0.37164168 -0.37164168 1.0 0.37852393 0.37852393 -0.37852393 1.0 0.38540618 0.38540618 -0.38540618 1.0 0.39228844 0.39228844 -0.39228844 1.0 0.39917069 0.39917069 -0.39917069 1.0 0.40605294 0.40605294 -0.40605294 1.0 0.40605294 0.40605294 -0.40605294 1.0 0.40273267 0.40273267 -0.39209437 1.0 0.39941239 0.39941239 -0.37813580 1.0 0.39609212 0.39609212 -0.36417722 1.0 0.39277184 0.39277184 -0.35021865 1.0 0.38945157 0.38945157 -0.33626008 1.0 0.38613129 0.38613129 -0.32230150 1.0 0.38281102 0.38281102 -0.30834293 1.0 0.37949074 0.37949074 -0.29438436 1.0 0.37617047 0.37617047 -0.28042578 1.0 0.37285019 0.37285019 -0.26646721 1.0 0.36952991 0.36952991 -0.25250864 1.0 0.36620964 0.36620964 -0.23855007 1.0 0.36288936 0.36288936 -0.22459149 1.0 0.35956909 0.35956909 -0.21063292 1.0 0.35624881 0.35624881 -0.19667435 1.0 0.35292854 0.35292854 -0.18271577 1.0 0.34960826 0.34960826 -0.16875720 1.0 0.34628799 0.34628799 -0.15479863 1.0 0.34296771 0.34296771 -0.14084005 1.0 0.33964744 0.33964744 -0.12688148 1.0 0.33632716 0.33632716 -0.11292291 1.0 0.33300689 0.33300689 -0.09896433 1.0 0.32968661 0.32968661 -0.08500576 1.0 0.32636633 0.32636633 -0.07104719 1.0 0.32304606 0.32304606 -0.05708861 1.0 0.31972578 0.31972578 -0.04313004 1.0 0.31640551 0.31640551 -0.02917147 1.0 0.31308523 0.31308523 -0.01521289 1.0 0.30976496 0.30976496 -0.00125432 1.0 0.30644468 0.30644468 0.01270425 1.0 0.30312441 0.30312441 0.02666283 1.0 0.29980413 0.29980413 0.04062140 1.0 0.29648386 0.29648386 0.05457997 1.0 0.29316358 0.29316358 0.06853855 1.0 0.28984330 0.28984330 0.08249712 1.0 0.28652303 0.28652303 0.09645569 1.0 0.28320275 0.28320275 0.11041427 1.0 0.27988248 0.27988248 0.12437284 1.0 0.27656220 0.27656220 0.13833141 1.0 0.27324193 0.27324193 0.15228999 1.0 0.26992165 0.26992165 0.16624856 1.0 0.26660138 0.26660138 0.18020713 1.0 0.26328110 0.26328110 0.19416571 1.0 0.25996083 0.25996083 0.20812428 1.0 0.25664055 0.25664055 0.22208285 1.0 0.25332028 0.25332028 0.23604143 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 -0.01097440 0.50253911 0.01097440 1.0 -0.02194881 0.50507822 0.02194881 1.0 -0.03292321 0.50761733 0.03292321 1.0 -0.04389762 0.51015644 0.04389762 1.0 -0.05487202 0.51269555 0.05487202 1.0 -0.06584642 0.51523466 0.06584642 1.0 -0.07682083 0.51777377 0.07682083 1.0 -0.08779523 0.52031288 0.08779523 1.0 -0.09876964 0.52285199 0.09876964 1.0 -0.10974404 0.52539110 0.10974404 1.0 -0.12071844 0.52793021 0.12071844 1.0 -0.13169285 0.53046932 0.13169285 1.0 -0.14266725 0.53300842 0.14266725 1.0 -0.15364165 0.53554753 0.15364165 1.0 -0.16461606 0.53808664 0.16461606 1.0 -0.17559046 0.54062575 0.17559046 1.0 -0.18656487 0.54316486 0.18656487 1.0 -0.19753927 0.54570397 0.19753927 1.0 -0.20851367 0.54824308 0.20851367 1.0 -0.21948808 0.55078219 0.21948808 1.0 -0.23046248 0.55332130 0.23046248 1.0 -0.24143689 0.55586041 0.24143689 1.0 -0.25241129 0.55839952 0.25241129 1.0 -0.26338569 0.56093863 0.26338569 1.0 -0.27436010 0.56347774 0.27436010 1.0 -0.28533450 0.56601685 0.28533450 1.0 -0.29630891 0.56855596 0.29630891 1.0 -0.30728331 0.57109507 0.30728331 1.0 -0.31825771 0.57363418 0.31825771 1.0 -0.32923212 0.57617329 0.32923212 1.0 -0.34020652 0.57871240 0.34020652 1.0 -0.35118092 0.58125151 0.35118092 1.0 -0.36215533 0.58379062 0.36215533 1.0 -0.37312973 0.58632973 0.37312973 1.0 -0.38410414 0.58886884 0.38410414 1.0 -0.39507854 0.59140795 0.39507854 1.0 -0.40605294 0.59394706 0.40605294 1.0 -0.40605294 0.59394706 0.40605294 1.0 -0.41276345 0.58723655 0.41276345 1.0 -0.41947395 0.58052605 0.41947395 1.0 -0.42618446 0.57381554 0.42618446 1.0 -0.43289496 0.56710504 0.43289496 1.0 -0.43960546 0.56039454 0.43960546 1.0 -0.44631597 0.55368403 0.44631597 1.0 -0.45302647 0.54697353 0.45302647 1.0 -0.45973698 0.54026302 0.45973698 1.0 -0.46644748 0.53355252 0.46644748 1.0 -0.47315798 0.52684202 0.47315798 1.0 -0.47986849 0.52013151 0.47986849 1.0 -0.48657899 0.51342101 0.48657899 1.0 -0.49328950 0.50671050 0.49328950 1.0 -0.50000000 0.50000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00694444 0.00694444 0.49305556 1.0 0.01388889 0.01388889 0.48611111 1.0 0.02083333 0.02083333 0.47916667 1.0 0.02777778 0.02777778 0.47222222 1.0 0.03472222 0.03472222 0.46527778 1.0 0.04166667 0.04166667 0.45833333 1.0 0.04861111 0.04861111 0.45138889 1.0 0.05555556 0.05555556 0.44444444 1.0 0.06250000 0.06250000 0.43750000 1.0 0.06944444 0.06944444 0.43055556 1.0 0.07638889 0.07638889 0.42361111 1.0 0.08333333 0.08333333 0.41666667 1.0 0.09027778 0.09027778 0.40972222 1.0 0.09722222 0.09722222 0.40277778 1.0 0.10416667 0.10416667 0.39583333 1.0 0.11111111 0.11111111 0.38888889 1.0 0.11805556 0.11805556 0.38194444 1.0 0.12500000 0.12500000 0.37500000 1.0 0.13194444 0.13194444 0.36805556 1.0 0.13888889 0.13888889 0.36111111 1.0 0.14583333 0.14583333 0.35416667 1.0 0.15277778 0.15277778 0.34722222 1.0 0.15972222 0.15972222 0.34027778 1.0 0.16666667 0.16666667 0.33333333 1.0 0.17361111 0.17361111 0.32638889 1.0 0.18055556 0.18055556 0.31944444 1.0 0.18750000 0.18750000 0.31250000 1.0 0.19444444 0.19444444 0.30555556 1.0 0.20138889 0.20138889 0.29861111 1.0 0.20833333 0.20833333 0.29166667 1.0 0.21527778 0.21527778 0.28472222 1.0 0.22222222 0.22222222 0.27777778 1.0 0.22916667 0.22916667 0.27083333 1.0 0.23611111 0.23611111 0.26388889 1.0 0.24305556 0.24305556 0.25694444 1.0 0.25000000 0.25000000 0.25000000 1.0