! Pwscf input file created with ciftopw.py ! Compound: CaMg2Ni9 &control calculation = 'bands' prefix = 'CaMg2Ni9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.9104384979111320 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.8303140109965066 celldm(5) = 0.8303140109965066 celldm(6) = 0.8303140109965065 nat = 12 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 254 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 -0.00000000 1.0 0.50000000 0.00751702 -0.00751702 1.0 0.50000000 0.01503404 -0.01503404 1.0 0.50000000 0.02255107 -0.02255107 1.0 0.50000000 0.03006809 -0.03006809 1.0 0.50000000 0.03758511 -0.03758511 1.0 0.50000000 0.04510213 -0.04510213 1.0 0.50000000 0.05261916 -0.05261916 1.0 0.50000000 0.06013618 -0.06013618 1.0 0.50000000 0.06765320 -0.06765320 1.0 0.50000000 0.07517022 -0.07517022 1.0 0.50000000 0.08268724 -0.08268724 1.0 0.50000000 0.09020427 -0.09020427 1.0 0.50000000 0.09772129 -0.09772129 1.0 0.50000000 0.10523831 -0.10523831 1.0 0.50000000 0.11275533 -0.11275533 1.0 0.50000000 0.12027236 -0.12027236 1.0 0.50000000 0.12778938 -0.12778938 1.0 0.50000000 0.13530640 -0.13530640 1.0 0.50000000 0.14282342 -0.14282342 1.0 0.50000000 0.15034044 -0.15034044 1.0 0.50000000 0.15785747 -0.15785747 1.0 0.50000000 0.16537449 -0.16537449 1.0 0.50000000 0.17289151 -0.17289151 1.0 0.50000000 0.18040853 -0.18040853 1.0 0.50000000 0.18792556 -0.18792556 1.0 0.81207444 0.50000000 0.18792556 1.0 0.80427258 0.50000000 0.19572742 1.0 0.79647072 0.50000000 0.20352928 1.0 0.78866886 0.50000000 0.21133114 1.0 0.78086700 0.50000000 0.21913300 1.0 0.77306514 0.50000000 0.22693486 1.0 0.76526328 0.50000000 0.23473672 1.0 0.75746142 0.50000000 0.24253858 1.0 0.74965956 0.50000000 0.25034044 1.0 0.74185769 0.50000000 0.25814231 1.0 0.73405583 0.50000000 0.26594417 1.0 0.72625397 0.50000000 0.27374603 1.0 0.71845211 0.50000000 0.28154789 1.0 0.71065025 0.50000000 0.28934975 1.0 0.70284839 0.50000000 0.29715161 1.0 0.69504653 0.50000000 0.30495347 1.0 0.68724467 0.50000000 0.31275533 1.0 0.67944281 0.50000000 0.32055719 1.0 0.67164094 0.50000000 0.32835906 1.0 0.66383908 0.50000000 0.33616092 1.0 0.65603722 0.50000000 0.34396278 1.0 0.64823536 0.50000000 0.35176464 1.0 0.64043350 0.50000000 0.35956650 1.0 0.63263164 0.50000000 0.36736836 1.0 0.62482978 0.50000000 0.37517022 1.0 0.61702792 0.50000000 0.38297208 1.0 0.60922606 0.50000000 0.39077394 1.0 0.60142419 0.50000000 0.39857581 1.0 0.59362233 0.50000000 0.40637767 1.0 0.58582047 0.50000000 0.41417953 1.0 0.57801861 0.50000000 0.42198139 1.0 0.57021675 0.50000000 0.42978325 1.0 0.56241489 0.50000000 0.43758511 1.0 0.55461303 0.50000000 0.44538697 1.0 0.54681117 0.50000000 0.45318883 1.0 0.53900931 0.50000000 0.46099069 1.0 0.53120744 0.50000000 0.46879256 1.0 0.52340558 0.50000000 0.47659442 1.0 0.51560372 0.50000000 0.48439628 1.0 0.50780186 0.50000000 0.49219814 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47500000 0.47500000 0.47500000 1.0 0.45000000 0.45000000 0.45000000 1.0 0.42500000 0.42500000 0.42500000 1.0 0.40000000 0.40000000 0.40000000 1.0 0.37500000 0.37500000 0.37500000 1.0 0.35000000 0.35000000 0.35000000 1.0 0.32500000 0.32500000 0.32500000 1.0 0.30000000 0.30000000 0.30000000 1.0 0.27500000 0.27500000 0.27500000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.22500000 0.22500000 0.22500000 1.0 0.20000000 0.20000000 0.20000000 1.0 0.17500000 0.17500000 0.17500000 1.0 0.15000000 0.15000000 0.15000000 1.0 0.12500000 0.12500000 0.12500000 1.0 0.10000000 0.10000000 0.10000000 1.0 0.07500000 0.07500000 0.07500000 1.0 0.05000000 0.05000000 0.05000000 1.0 0.02500000 0.02500000 0.02500000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00764362 0.00000000 -0.00764362 1.0 0.01528723 0.00000000 -0.01528723 1.0 0.02293085 0.00000000 -0.02293085 1.0 0.03057447 0.00000000 -0.03057447 1.0 0.03821809 0.00000000 -0.03821809 1.0 0.04586170 0.00000000 -0.04586170 1.0 0.05350532 0.00000000 -0.05350532 1.0 0.06114894 0.00000000 -0.06114894 1.0 0.06879256 0.00000000 -0.06879256 1.0 0.07643617 0.00000000 -0.07643617 1.0 0.08407979 0.00000000 -0.08407979 1.0 0.09172341 0.00000000 -0.09172341 1.0 0.09936702 0.00000000 -0.09936702 1.0 0.10701064 0.00000000 -0.10701064 1.0 0.11465426 0.00000000 -0.11465426 1.0 0.12229788 0.00000000 -0.12229788 1.0 0.12994149 0.00000000 -0.12994149 1.0 0.13758511 0.00000000 -0.13758511 1.0 0.14522873 -0.00000000 -0.14522873 1.0 0.15287235 0.00000000 -0.15287235 1.0 0.16051596 0.00000000 -0.16051596 1.0 0.16815958 0.00000000 -0.16815958 1.0 0.17580320 0.00000000 -0.17580320 1.0 0.18344681 0.00000000 -0.18344681 1.0 0.19109043 0.00000000 -0.19109043 1.0 0.19873405 0.00000000 -0.19873405 1.0 0.20637767 0.00000000 -0.20637767 1.0 0.21402128 0.00000000 -0.21402128 1.0 0.22166490 -0.00000000 -0.22166490 1.0 0.22930852 0.00000000 -0.22930852 1.0 0.23695214 0.00000000 -0.23695214 1.0 0.24459575 0.00000000 -0.24459575 1.0 0.25223937 0.00000000 -0.25223937 1.0 0.25988299 0.00000000 -0.25988299 1.0 0.26752661 0.00000000 -0.26752661 1.0 0.27517022 0.00000000 -0.27517022 1.0 0.28281384 0.00000000 -0.28281384 1.0 0.29045746 -0.00000000 -0.29045746 1.0 0.29810107 0.00000000 -0.29810107 1.0 0.30574469 0.00000000 -0.30574469 1.0 0.31338831 0.00000000 -0.31338831 1.0 0.32103193 0.00000000 -0.32103193 1.0 0.32867554 -0.00000000 -0.32867554 1.0 0.33631916 0.00000000 -0.33631916 1.0 0.34396278 0.00000000 -0.34396278 1.0 0.65603722 0.34396278 0.00000000 1.0 0.64823536 0.35176464 0.00000000 1.0 0.64043350 0.35956650 0.00000000 1.0 0.63263164 0.36736836 0.00000000 1.0 0.62482978 0.37517022 0.00000000 1.0 0.61702792 0.38297208 0.00000000 1.0 0.60922606 0.39077394 0.00000000 1.0 0.60142419 0.39857581 0.00000000 1.0 0.59362233 0.40637767 0.00000000 1.0 0.58582047 0.41417953 0.00000000 1.0 0.57801861 0.42198139 0.00000000 1.0 0.57021675 0.42978325 -0.00000000 1.0 0.56241489 0.43758511 -0.00000000 1.0 0.55461303 0.44538697 -0.00000000 1.0 0.54681117 0.45318883 -0.00000000 1.0 0.53900931 0.46099069 -0.00000000 1.0 0.53120744 0.46879256 -0.00000000 1.0 0.52340558 0.47659442 -0.00000000 1.0 0.51560372 0.48439628 -0.00000000 1.0 0.50780186 0.49219814 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.51950465 0.51950465 0.02349069 1.0 0.53900931 0.53900931 0.04698139 1.0 0.55851396 0.55851396 0.07047208 1.0 0.57801861 0.57801861 0.09396278 1.0 0.59752326 0.59752326 0.11745347 1.0 0.61702792 0.61702792 0.14094417 1.0 0.63653257 0.63653257 0.16443486 1.0 0.65603722 0.65603722 0.18792556 1.0 0.65603722 0.65603722 0.18792556 1.0 0.65157902 0.65157902 0.19684197 1.0 0.64712081 0.64712081 0.20575838 1.0 0.64266260 0.64266260 0.21467479 1.0 0.63820440 0.63820440 0.22359121 1.0 0.63374619 0.63374619 0.23250762 1.0 0.62928798 0.62928798 0.24142403 1.0 0.62482978 0.62482978 0.25034044 1.0 0.62037157 0.62037157 0.25925686 1.0 0.61591336 0.61591336 0.26817327 1.0 0.61145516 0.61145516 0.27708968 1.0 0.60699695 0.60699695 0.28600610 1.0 0.60253875 0.60253875 0.29492251 1.0 0.59808054 0.59808054 0.30383892 1.0 0.59362233 0.59362233 0.31275533 1.0 0.58916413 0.58916413 0.32167175 1.0 0.58470592 0.58470592 0.33058816 1.0 0.58024771 0.58024771 0.33950457 1.0 0.57578951 0.57578951 0.34842098 1.0 0.57133130 0.57133130 0.35733740 1.0 0.56687310 0.56687310 0.36625381 1.0 0.56241489 0.56241489 0.37517022 1.0 0.55795668 0.55795668 0.38408664 1.0 0.55349848 0.55349848 0.39300305 1.0 0.54904027 0.54904027 0.40191946 1.0 0.54458206 0.54458206 0.41083587 1.0 0.54012386 0.54012386 0.41975229 1.0 0.53566565 0.53566565 0.42866870 1.0 0.53120744 0.53120744 0.43758511 1.0 0.52674924 0.52674924 0.44650152 1.0 0.52229103 0.52229103 0.45541794 1.0 0.51783283 0.51783283 0.46433435 1.0 0.51337462 0.51337462 0.47325076 1.0 0.50891641 0.50891641 0.48216717 1.0 0.50445821 0.50445821 0.49108359 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 -0.00000000 1.0 0.52229103 0.02456877 0.02456877 1.0 0.54458206 0.04913754 0.04913754 1.0 0.56687310 0.07370631 0.07370631 1.0 0.58916413 0.09827508 0.09827508 1.0 0.61145516 0.12284385 0.12284385 1.0 0.63374619 0.14741262 0.14741262 1.0 0.65603722 0.17198139 0.17198139 1.0 0.67832825 0.19655016 0.19655016 1.0 0.70061929 0.22111893 0.22111893 1.0 0.72291032 0.24568770 0.24568770 1.0 0.74520135 0.27025647 0.27025647 1.0 0.76749238 0.29482524 0.29482524 1.0 0.78978341 0.31939401 0.31939401 1.0 0.81207444 0.34396278 0.34396278 1.0