MPI PARALLEL VERSION PROGRAM GWL: Version 0.91 Number of procs: 2 PROGRAM GWL: Version 0.91 Number of intervals: 97 Number of intervals for fit: 120 Maximum imaginary time: 9.8 Print whole Sigma: F Maximum state considered: 32 Prefix:si Rows together in FFT: 50 Accurate treatment of conduction states Uses contractions on single states Uses no fft grid for time/space integrations Time grid : 3 Frequency grid : 5 Max frequency : 20. Consider states from: 1 to 32 Maximum number of iterations in minpack: 20000 Number of cycles over minpack: 1 Uses LDA Hartree : T Uses LDA Exchange : T Uses SYMMETRIZED DIELECTRIC MATRIX Head of dielectric matrix from file Treatment of W divergence: 0 Wings of dielectric matrix from file Offset fit : 2 Read vcprim terms from file Calculates the polarization directly from the overlaps Polarization Calculated through Lanczos scheme Self-energy Calculated through Lanczos scheme Convolution done analytically Block length fequency 100 Block length states 5 Block length valence states 16 Block length fequency lc 1 Reduced disk I/O Uses double grid, subdivisions: 10 till : 1 t vectors from Wannier products Use truncated Extended interaction Calculate Self-energy through FT Spin multiplicity: 1 Partiallly occpuied states: F min -127 0 1 128 max 0 0 128 128 min pola 0 max pola 63 min state 1 max state 16 min state range 1 max state range 16 DB1 97 DB2 DB3 N: 127 127 Omega: 20. 20. freq: -127 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18.969072164948454 weight: 122 0.20618556701030927 0.20618556701030927 freq: 123 19.175257731958762 19.175257731958762 weight: 123 0.20618556701030927 0.20618556701030927 freq: 124 19.38144329896907 19.38144329896907 weight: 124 0.20618556701030927 0.20618556701030927 freq: 125 19.58762886597938 19.58762886597938 weight: 125 0.20618556701030927 0.20618556701030927 freq: 126 19.79381443298969 19.79381443298969 weight: 126 0.20618556701030927 0.20618556701030927 freq: 127 20. 20. weight: 127 0.20618556701030927 0.20618556701030927 ENE H (0.2378210872411728,0.) (0.30771711468696594,0.) (0.30771711468696594,0.) (0.3077172636985779,0.) (0.3077172636985779,0.) (0.3077172636985779,0.) (0.3077174425125122,0.) (0.256617933511734,0.) (0.256617933511734,0.) (0.256617933511734,0.) (0.2566167414188385,0.) (0.2566167414188385,0.) (0.2566167414188385,0.) (0.3868509531021118,0.) (0.3868509531021118,0.) (0.3868509531021118,0.) (-0.012976822443306446,0.) (-0.012976822443306446,0.) (-0.012977002188563347,0.) (-0.012977002188563347,0.) (-0.012977002188563347,0.) (-0.0129774771630764,0.) (0.16253481805324554,0.) (0.16253481805324554,0.) (0.16253481805324554,0.) (0.36384832859039307,0.) (-0.18529018759727478,0.) (0.15331920981407166,0.) (0.15331922471523285,0.) (0.2774766683578491,0.) (0.27747663855552673,0.) (0.2774742841720581,0.) Routine calculate_compact_pola_lanczos ******************************* RESTART FROM POINT 3 ******************************* Routine: do_polarization_lanczos Lanczos dimensions 247 20 Lanczos elemets: 1 6.178513738578622 2.5348364993474255 Lanczos elemets: 2 6.842518835122502 2.4675848469798827 Lanczos elemets: 3 5.261091393193509 2.32217774021342 Lanczos elemets: 4 5.166349575694816 2.3011329389148862 Lanczos elemets: 5 5.507884211869593 2.6761431466509387 Lanczos elemets: 6 5.36355880777325 2.520706280356123 Lanczos elemets: 7 5.442834579328281 2.2738076232466993 Lanczos elemets: 8 4.907170007418452 2.291721763935929 Lanczos elemets: 9 4.769376618948284 2.6710405684605796 Lanczos elemets: 10 5.710738804613744 2.4301020184292623 Lanczos elemets: 11 7.086109980518222 2.677422683826806 Lanczos elemets: 12 6.394523547111799 2.7000248692478985 Lanczos elemets: 13 5.446814903184362 2.4179421986187632 Lanczos elemets: 14 4.98229334913993 2.340417299931784 Lanczos elemets: 15 5.700419830575656 2.453226252469394 Lanczos elemets: 16 5.31319026860815 2.653651483274599 Lanczos elemets: 17 5.069102626889894 2.3804055178890033 Lanczos elemets: 18 5.048242554352829 2.3156723449185384 Lanczos elemets: 19 4.869060638749425 2.704050985800642 Lanczos elemets: 20 6.229935541064633 2.5874550911213263 Lanczos elemets: 21 5.562516482818321 2.367166914349938 Lanczos elemets: 22 6.292095701884378 2.237401972930655 Lanczos elemets: 23 6.399562362685086 2.575237752145959 Lanczos elemets: 24 5.398155808282408 2.451531599240929 Lanczos elemets: 25 4.915761920048176 2.3472690324555443 Lanczos elemets: 26 5.782010778403373 2.384970953101435 Lanczos elemets: 27 4.929420572769256 2.458010913513303 Lanczos elemets: 28 5.109903097853246 2.3510249861881882 Lanczos elemets: 29 4.8155218306457925 2.2471327464163555 Lanczos elemets: 30 4.75711483677485 2.7270378041823 Lanczos elemets: 31 5.532308113219942 2.567934043978939 Lanczos elemets: 32 5.6257246655929976 2.5539463186228595 Lanczos elemets: 33 5.285780875486749 2.2799516704308536 Lanczos elemets: 34 5.596880575630086 2.3895097257245306 Lanczos elemets: 35 5.726528001350225 2.53236755358469 Lanczos elemets: 36 4.565929968727007 2.540036505105098 Lanczos elemets: 37 4.164810614575993 2.3893327287985766 Lanczos elemets: 38 4.72610922958785 2.2312185005067158 Lanczos elemets: 39 4.545412507826402 2.327831480651616 Lanczos elemets: 40 5.165624846903305 2.1026541214573844 Lanczos elemets: 41 4.749921043623811 2.2865141802615536 Lanczos elemets: 42 4.0740942489154985 2.221438002447155 Lanczos elemets: 43 3.620658291530463 2.083245606870424 Lanczos elemets: 44 4.097547687926623 2.5362589115151395 Lanczos elemets: 45 5.468253700529775 2.5704035772615517 Lanczos elemets: 46 5.058559408956703 2.6057269117255735 Lanczos elemets: 47 5.314146572201686 2.5626848665144304 Lanczos elemets: 48 5.38524792038161 2.4626343708748535 Lanczos elemets: 49 4.582050324844863 2.2127754721876363 Lanczos elemets: 50 4.280635262855137 2.3600575599722253 Lanczos elemets: 51 4.667574631084184 2.549570275178082 Lanczos elemets: 52 3.7444537983793165 2.1879094477587726 Lanczos elemets: 53 4.350392274072061 2.0982377138897745 Lanczos elemets: 54 3.906462342448025 2.3968891023720627 Lanczos elemets: 55 5.07220923607512 2.1294779983649406 Lanczos elemets: 56 4.381982012847754 2.284934280115386 Lanczos elemets: 57 3.619694027262283 2.1381542086057777 Lanczos elemets: 58 3.180618331461835 2.0052105203986628 Lanczos elemets: 59 4.2185559975554305 2.5779531411280185 Lanczos elemets: 60 5.265163940003836 2.561038100524526 Lanczos elemets: 61 5.939438739893277 2.691573459246574 Lanczos elemets: 62 5.769807539546904 2.4540504349348016 Lanczos elemets: 63 5.8230046930446 2.4282284694017644 Lanczos elemets: 64 4.1453698715311 2.3224557165602 Lanczos elemets: 65 5.239314568228972 2.284247825548557 Lanczos elemets: 66 4.607029019881022 2.251859691952772 Lanczos elemets: 67 5.0586823196820765 2.44635417886323 Lanczos elemets: 68 5.43479706750217 2.1633706180764047 Lanczos elemets: 69 4.424830608963556 2.2002505302266124 Lanczos elemets: 70 3.905226565398183 2.1100038355058013 Lanczos elemets: 71 4.107927379480816 2.5875279528600115 Lanczos elemets: 72 5.3802700594383275 2.4270095407085197 Lanczos elemets: 73 5.2869642881484875 2.771787623053962 Lanczos elemets: 74 5.256169990791079 2.730995302887366 Lanczos elemets: 75 5.3786761654236575 2.4761626239057914 Lanczos elemets: 76 4.655953430252586 2.382868517721447 Lanczos elemets: 77 4.427526377528495 2.4298075527838634 Lanczos elemets: 78 4.158028149036635 2.3776841139230527 Lanczos elemets: 79 3.901217920312555 2.1982109083430403 Lanczos elemets: 80 4.460420625836287 2.2471731826136816 Lanczos elemets: 81 3.893754207857627 2.4621024628782284 Lanczos elemets: 82 4.998267950747968 2.3198458493517355 Lanczos elemets: 83 4.742372211886252 2.190631448135503 Lanczos elemets: 84 3.500233114898248 2.0749647423612663 Lanczos elemets: 85 3.123330803028696 1.9811901117933886 Lanczos elemets: 86 4.111485029912288 2.5873175351325166 Lanczos elemets: 87 5.586909426087612 2.5730387966765864 Lanczos elemets: 88 5.034713050078647 2.637857540708177 Lanczos elemets: 89 5.082010846939545 2.3974264757270225 Lanczos elemets: 90 5.677482019446524 2.407500925742286 Lanczos elemets: 91 4.361915623980415 2.1405586377465466 Lanczos elemets: 92 4.100567227016338 2.3951985183097637 Lanczos elemets: 93 4.2665748720081496 2.343355722120996 Lanczos elemets: 94 3.6357318191023524 2.160614066946386 Lanczos elemets: 95 4.232403084262893 2.077075012675529 Lanczos elemets: 96 3.6812295921752733 2.204778444264122 Lanczos elemets: 97 4.971145768858085 2.0799271265501247 Lanczos elemets: 98 4.260809351778748 2.2752686890195415 Lanczos elemets: 99 3.4296714553022283 2.0559268263436623 Lanczos elemets: 100 3.204499152127966 2.019383194563158 Lanczos elemets: 101 3.925941392449016 2.511356909303468 Lanczos elemets: 102 5.625454391258003 2.767010459185747 Lanczos elemets: 103 5.630051042396498 2.6382224131795327 Lanczos elemets: 104 5.303727538822894 2.522432409524432 Lanczos elemets: 105 5.887793717874382 2.658646459068051 Lanczos elemets: 106 5.559065361100581 2.4148324927482907 Lanczos elemets: 107 4.128426892698519 2.3839611871169155 Lanczos elemets: 108 4.942430498624905 2.168898020564636 Lanczos elemets: 109 4.49434152761155 2.28634794857772 Lanczos elemets: 110 5.0150211197266 2.4141314720450007 Lanczos elemets: 111 5.327978804039498 2.1488474945093747 Lanczos elemets: 112 4.55593998638917 2.2797169687272874 Lanczos elemets: 113 3.7870165692174664 2.0416061836167065 Lanczos elemets: 114 3.9298048197946542 2.5768720395283604 Lanczos elemets: 115 5.010454428831706 2.585855307397841 Lanczos elemets: 116 5.108816551925566 2.747099818532039 Lanczos elemets: 117 5.344519481787554 2.386956401538602 Lanczos elemets: 118 4.580831611815157 2.5501713213760455 Lanczos elemets: 119 5.079038292445316 2.6622499005987947 Lanczos elemets: 120 4.915602784906915 2.5382933082946812 Lanczos elemets: 121 4.201470939445444 2.176696855996302 Lanczos elemets: 122 3.99162068723292 2.3015012808311557 Lanczos elemets: 123 3.678464369273711 2.1500779999197714 Lanczos elemets: 124 3.7052364330908016 2.1834287234533836 Lanczos elemets: 125 3.600946689278012 2.2832870740571076 Lanczos elemets: 126 3.432909964604634 2.1228575852680134 Lanczos elemets: 127 4.883609880595314 2.1449694664746173 Lanczos elemets: 128 3.495537704564546 2.2378256165402557 Lanczos elemets: 129 3.1752539444959003 2.0681494981044937 Lanczos elemets: 130 2.928025295070669 1.8379983346352495 Lanczos elemets: 131 3.7541381718555566 2.484545768233507 Lanczos elemets: 132 4.812169953088537 2.574751926556199 Lanczos elemets: 133 5.129371763511106 2.642864679218382 Lanczos elemets: 134 5.376177815466657 2.6137343794511683 Lanczos elemets: 135 4.5681294578628595 2.606350971796566 Lanczos elemets: 136 4.3812890737014225 2.092709630525512 Lanczos elemets: 137 5.10380659641685 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4.504752498961476 2.6486649927048194 Lanczos elemets: 207 5.035083147260767 2.492755846469417 Lanczos elemets: 208 4.379732918688163 2.6331397307446824 Lanczos elemets: 209 4.704770355331753 2.5265584041912215 Lanczos elemets: 210 4.0237002722384805 1.933643310769114 Lanczos elemets: 211 4.033009944357246 2.619726178884166 Lanczos elemets: 212 3.470962122553903 1.9836028268011514 Lanczos elemets: 213 3.73223816751948 2.0475015699562005 Lanczos elemets: 214 3.1574483439798096 1.9076222164412586 Lanczos elemets: 215 3.319913577943359 1.9834371246294868 Lanczos elemets: 216 3.0661100511038217 2.0243255433560936 Lanczos elemets: 217 2.975257358642888 1.9449631782715353 Lanczos elemets: 218 4.68230696737364 2.0852520771383913 Lanczos elemets: 219 3.234852455140741 2.1711393606137053 Lanczos elemets: 220 2.6694932888626655 1.903611051788077 Lanczos elemets: 221 2.501879719830564 1.6579808818513886 Lanczos elemets: 222 3.515243464875504 2.4636398819801326 Lanczos elemets: 223 0.21816657467363956 1.343557742744175 Lanczos elemets: 224 4.259375029919029 1.8421895462410016 Lanczos elemets: 225 4.585237016123962 1.7133738704379091 Lanczos elemets: 226 4.587675216447947 2.744345898937432 Lanczos elemets: 227 4.633823783644029 2.7629096819122445 Lanczos elemets: 228 5.061544848688339 2.307286769084679 Lanczos elemets: 229 5.081704833594099 2.2964345306282823 Lanczos elemets: 230 5.2082493788322815 2.4518860572984438 Lanczos elemets: 231 4.004184269306958 2.4298315199571734 Lanczos elemets: 232 4.738444916068477 2.3729649464609928 Lanczos elemets: 233 3.940124739377845 2.778666981425446 Lanczos elemets: 234 3.913462507451057 2.459175893219779 Lanczos elemets: 235 3.6515121359433866 1.9888210449378496 Lanczos elemets: 236 3.689365092200554 2.1000425179175126 Lanczos elemets: 237 3.3739381742587105 1.8703889880152929 Lanczos elemets: 238 3.408328062187948 1.897955568265541 Lanczos elemets: 239 2.8190548726575946 1.646820614107762 Lanczos elemets: 240 2.951626021319614 1.7377366922382267 Lanczos elemets: 241 2.6829787409897756 1.7686626307732494 Lanczos elemets: 242 2.6359240271650664 1.7389172010726028 Lanczos elemets: 243 4.510345220755703 2.0330933597160215 Lanczos elemets: 244 2.482023256914065 1.8702587454924864 Lanczos elemets: 245 2.4856457363804028 1.8733661197242935 Lanczos elemets: 246 2.187075200741922 1.464459782796022 Lanczos elemets: 247 3.385486617702168 2.4012844239740785 do_polarization_lanczos1 0 F do_polarization_lanczos iv 1 do_polarization_lanczos1 1 F do_polarization_lanczos iv 1 do_polarization_lanczos1 2 F do_polarization_lanczos iv 1 do_polarization_lanczos1 3 F do_polarization_lanczos iv 1 do_polarization_lanczos1 4 F do_polarization_lanczos iv 1 do_polarization_lanczos1 5 F do_polarization_lanczos iv 1 do_polarization_lanczos1 6 F do_polarization_lanczos iv 1 do_polarization_lanczos1 7 F do_polarization_lanczos iv 1 do_polarization_lanczos1 8 F do_polarization_lanczos iv 1 do_polarization_lanczos1 9 F do_polarization_lanczos iv 1 do_polarization_lanczos1 10 F do_polarization_lanczos iv 1 do_polarization_lanczos1 11 F do_polarization_lanczos iv 1 do_polarization_lanczos1 12 F do_polarization_lanczos iv 1 do_polarization_lanczos1 13 F do_polarization_lanczos iv 1 do_polarization_lanczos1 14 F do_polarization_lanczos iv 1 do_polarization_lanczos1 15 F do_polarization_lanczos iv 1 do_polarization_lanczos1 16 F do_polarization_lanczos iv 1 do_polarization_lanczos1 17 F do_polarization_lanczos iv 1 do_polarization_lanczos1 18 F do_polarization_lanczos iv 1 do_polarization_lanczos1 19 F do_polarization_lanczos iv 1 do_polarization_lanczos1 20 F do_polarization_lanczos iv 1 do_polarization_lanczos1 21 F do_polarization_lanczos iv 1 do_polarization_lanczos1 22 F do_polarization_lanczos iv 1 do_polarization_lanczos1 23 F do_polarization_lanczos iv 1 do_polarization_lanczos1 24 F do_polarization_lanczos iv 1 do_polarization_lanczos1 25 F do_polarization_lanczos iv 1 do_polarization_lanczos1 26 F do_polarization_lanczos iv 1 do_polarization_lanczos1 27 F do_polarization_lanczos iv 1 do_polarization_lanczos1 28 F do_polarization_lanczos iv 1 do_polarization_lanczos1 29 F do_polarization_lanczos iv 1 do_polarization_lanczos1 30 F do_polarization_lanczos iv 1 do_polarization_lanczos1 31 F do_polarization_lanczos iv 1 do_polarization_lanczos1 32 F do_polarization_lanczos iv 1 do_polarization_lanczos1 33 F do_polarization_lanczos iv 1 do_polarization_lanczos1 34 F do_polarization_lanczos iv 1 do_polarization_lanczos1 35 F do_polarization_lanczos iv 1 do_polarization_lanczos1 36 F do_polarization_lanczos iv 1 do_polarization_lanczos1 37 F do_polarization_lanczos iv 1 do_polarization_lanczos1 38 F do_polarization_lanczos iv 1 do_polarization_lanczos1 39 F do_polarization_lanczos iv 1 do_polarization_lanczos1 40 F do_polarization_lanczos iv 1 do_polarization_lanczos1 41 F do_polarization_lanczos iv 1 do_polarization_lanczos1 42 F do_polarization_lanczos iv 1 do_polarization_lanczos1 43 F do_polarization_lanczos iv 1 do_polarization_lanczos1 44 F do_polarization_lanczos iv 1 do_polarization_lanczos1 45 F do_polarization_lanczos iv 1 do_polarization_lanczos1 46 F do_polarization_lanczos iv 1 do_polarization_lanczos1 47 F do_polarization_lanczos iv 1 do_polarization_lanczos1 48 F do_polarization_lanczos iv 1 do_polarization_lanczos1 49 F do_polarization_lanczos iv 1 do_polarization_lanczos1 50 F do_polarization_lanczos iv 1 do_polarization_lanczos1 51 F do_polarization_lanczos iv 1 do_polarization_lanczos1 52 F do_polarization_lanczos iv 1 do_polarization_lanczos1 53 F do_polarization_lanczos iv 1 do_polarization_lanczos1 54 F do_polarization_lanczos iv 1 do_polarization_lanczos1 55 F do_polarization_lanczos iv 1 do_polarization_lanczos1 56 F do_polarization_lanczos iv 1 do_polarization_lanczos1 57 F do_polarization_lanczos iv 1 do_polarization_lanczos1 58 F do_polarization_lanczos iv 1 do_polarization_lanczos1 59 F do_polarization_lanczos iv 1 do_polarization_lanczos1 60 F do_polarization_lanczos iv 1 do_polarization_lanczos1 61 F do_polarization_lanczos iv 1 do_polarization_lanczos1 62 F do_polarization_lanczos iv 1 do_polarization_lanczos1 63 F do_polarization_lanczos iv 1 Call go_dressed_w 0 Read polaw 101 call calculate_w 0 INV EPSI G=0,G=0 -0.930954522762334 0.6899269623975546 INV EPSI G=0,G=0 -0.9309582623784023 0.6899269623975546 INV EPSI G=0,G=0 -0.9309435592169932 0.6899269623975546 1 Read polaw 101 call calculate_w 1 INV EPSI G=0,G=0 -0.9309308411725703 0.6899269623975546 INV EPSI G=0,G=0 -0.9309333970700664 0.6899269623975546 INV EPSI G=0,G=0 -0.9309211538576957 0.6899269623975546 2 Read polaw 101 call calculate_w 2 INV EPSI G=0,G=0 -0.9307383380181771 0.6899269623975546 INV EPSI G=0,G=0 -0.9307421577191846 0.6899269623975546 INV EPSI G=0,G=0 -0.9307286637322114 0.6899269623975546 3 Read polaw 101 call calculate_w 3 INV EPSI G=0,G=0 -0.9303549170961413 0.6899269623975546 INV EPSI G=0,G=0 -0.9303589154663172 0.6899269623975546 INV EPSI G=0,G=0 -0.9303450247291526 0.6899269623975546 4 Read polaw 101 call calculate_w 4 INV EPSI G=0,G=0 -0.929782041591936 0.6899269623975546 INV EPSI G=0,G=0 -0.9297860710746919 0.6899269623975546 INV EPSI G=0,G=0 -0.9297718790962506 0.6899269623975546 5 Read polaw 101 call calculate_w 5 INV EPSI G=0,G=0 -0.9290221719973718 0.6899269623975546 INV EPSI G=0,G=0 -0.9290262107936957 0.6899269623975546 INV EPSI G=0,G=0 -0.9290116949554548 0.6899269623975546 6 Read polaw 101 call calculate_w 6 INV EPSI G=0,G=0 -0.9280784628203759 0.6899269623975546 INV EPSI G=0,G=0 -0.9280825122004106 0.6899269623975546 INV EPSI G=0,G=0 -0.9280676358571621 0.6899269623975546 7 Read polaw 101 call calculate_w 7 INV EPSI G=0,G=0 -0.9269546387963447 0.6899269623975546 INV EPSI G=0,G=0 -0.9269587040713495 0.6899269623975546 INV EPSI G=0,G=0 -0.9269434340748537 0.6899269623975546 8 Read polaw 101 call calculate_w 8 INV EPSI G=0,G=0 -0.9256548846441123 0.6899269623975546 INV EPSI G=0,G=0 -0.925658971079785 0.6899269623975546 INV EPSI G=0,G=0 -0.9256432792514036 0.6899269623975546 9 Read polaw 101 call calculate_w 9 INV EPSI G=0,G=0 -0.9241837373801571 0.6899269623975546 INV EPSI G=0,G=0 -0.9241878494268765 0.6899269623975546 INV EPSI G=0,G=0 -0.924171711465616 0.6899269623975546 10 Read polaw 101 call calculate_w 10 INV EPSI G=0,G=0 -0.9225459847946753 0.6899269623975546 INV EPSI G=0,G=0 -0.9225501260635871 0.6899269623975546 INV EPSI G=0,G=0 -0.9225335205458295 0.6899269623975546 11 Read polaw 101 call calculate_w 11 INV EPSI G=0,G=0 -0.9207465744411859 0.6899269623975546 INV EPSI G=0,G=0 -0.9207507478135735 0.6899269623975546 INV EPSI G=0,G=0 -0.9207336556046604 0.6899269623975546 12 Read polaw 101 call calculate_w 12 INV EPSI G=0,G=0 -0.9187905358930616 0.6899269623975546 INV EPSI G=0,G=0 -0.9187947436266198 0.6899269623975546 INV EPSI G=0,G=0 -0.9187771475908 0.6899269623975546 13 Read polaw 101 call calculate_w 13 INV EPSI G=0,G=0 -0.916682917258239 0.6899269623975546 INV EPSI G=0,G=0 -0.9166871610700194 0.6899269623975546 INV EPSI G=0,G=0 -0.9166690459451095 0.6899269623975546 14 Read polaw 101 call calculate_w 14 INV EPSI G=0,G=0 -0.9144287355650967 0.6899269623975546 INV EPSI G=0,G=0 -0.9144330166955665 0.6899269623975546 INV EPSI G=0,G=0 -0.9144143690442128 0.6899269623975546 15 Read polaw 101 call calculate_w 15 INV EPSI G=0,G=0 -0.9120329397330874 0.6899269623975546 INV EPSI G=0,G=0 -0.912037258998113 0.6899269623975546 INV EPSI G=0,G=0 -0.9120180671867388 0.6899269623975546 16 Read polaw 101 call calculate_w 16 INV EPSI G=0,G=0 -0.9095003843676459 0.6899269623975546 INV EPSI G=0,G=0 -0.909504742203206 0.6899269623975546 INV EPSI G=0,G=0 -0.9094849963843255 0.6899269623975546 17 Read polaw 101 call calculate_w 17 INV EPSI G=0,G=0 -0.9068358124686616 0.6899269623975546 INV EPSI G=0,G=0 -0.9068402089710303 0.6899269623975546 INV EPSI G=0,G=0 -0.9068199010583547 0.6899269623975546 18 Read polaw 101 call calculate_w 18 INV EPSI G=0,G=0 -0.9040438452085559 0.6899269623975546 INV EPSI G=0,G=0 -0.9040482801713197 0.6899269623975546 INV EPSI G=0,G=0 -0.9040274038042294 0.6899269623975546 19 Read polaw 101 call calculate_w 19 INV EPSI G=0,G=0 -0.9011289771276466 0.6899269623975546 INV EPSI G=0,G=0 -0.9011334500761428 0.6899269623975546 INV EPSI G=0,G=0 -0.901112000573535 0.6899269623975546 20 Read polaw 101 call calculate_w 20 INV EPSI G=0,G=0 -0.8980955753416058 0.6899269623975546 INV EPSI G=0,G=0 -0.8981000855649782 0.6899269623975546 INV EPSI G=0,G=0 -0.8980780598699606 0.6899269623975546 21 Read polaw 101 call calculate_w 21 INV EPSI G=0,G=0 -0.8965357546562762 0.6899269623975546 INV EPSI G=0,G=0 -0.8965402831848953 0.6899269623975546 INV EPSI G=0,G=0 -0.8965179687379613 0.6899269623975546 22 Read polaw 101 call calculate_w 22 INV EPSI G=0,G=0 -0.8949478816118921 0.6899269623975546 INV EPSI G=0,G=0 -0.8949524281928083 0.6899269623975546 INV EPSI G=0,G=0 -0.8949298248101605 0.6899269623975546 23 Read polaw 101 call calculate_w 23 INV EPSI G=0,G=0 -0.8916900163678776 0.6899269623975546 INV EPSI G=0,G=0 -0.8916945982099006 0.6899269623975546 INV EPSI G=0,G=0 -0.8916714171382074 0.6899269623975546 24 Read polaw 101 call calculate_w 24 INV EPSI G=0,G=0 -0.8883259839758649 0.6899269623975546 INV EPSI G=0,G=0 -0.8883305998284906 0.6899269623975546 INV EPSI G=0,G=0 -0.8883068424886305 0.6899269623975546 25 Read polaw 101 call calculate_w 25 INV EPSI G=0,G=0 -0.8848596787215256 0.6899269623975546 INV EPSI G=0,G=0 -0.8848643272029294 0.6899269623975546 INV EPSI G=0,G=0 -0.8848399963643208 0.6899269623975546 26 Read polaw 101 call calculate_w 26 INV EPSI G=0,G=0 -0.88129489111002 0.6899269623975546 INV EPSI G=0,G=0 -0.8812995707275896 0.6899269623975546 INV EPSI G=0,G=0 -0.8812746704333371 0.6899269623975546 27 Read polaw 101 call calculate_w 27 INV EPSI G=0,G=0 -0.8776353141963292 0.6899269623975546 INV EPSI G=0,G=0 -0.8776400233650964 0.6899269623975546 INV EPSI G=0,G=0 -0.8776145588569286 0.6899269623975546 28 Read polaw 101 call calculate_w 28 INV EPSI G=0,G=0 -0.8738845497421015 0.6899269623975546 INV EPSI G=0,G=0 -0.8738892868012017 0.6899269623975546 INV EPSI G=0,G=0 -0.8738632644449024 0.6899269623975546 29 Read polaw 101 call calculate_w 29 INV EPSI G=0,G=0 -0.8700461140594155 0.6899269623975546 INV EPSI G=0,G=0 -0.8700508772867283 0.6899269623975546 INV EPSI G=0,G=0 -0.8700243044985951 0.6899269623975546 30 Read polaw 101 call calculate_w 30 INV EPSI G=0,G=0 -0.8661234434505242 0.6899269623975546 INV EPSI G=0,G=0 -0.8661282310756424 0.6899269623975546 INV EPSI G=0,G=0 -0.8661011162503826 0.6899269623975546 31 Read polaw 101 call calculate_w 31 INV EPSI G=0,G=0 -0.8621198991893038 0.6899269623975546 INV EPSI G=0,G=0 -0.8621247094049935 0.6899269623975546 INV EPSI G=0,G=0 -0.8620970618453561 0.6899269623975546 32 Read polaw 101 call calculate_w 32 INV EPSI G=0,G=0 -0.8159910393570851 0.6899269623975546 INV EPSI G=0,G=0 -0.8159959752962156 0.6899269623975546 INV EPSI G=0,G=0 -0.8159634696116518 0.6899269623975546 33 Read polaw 101 call calculate_w 33 INV EPSI G=0,G=0 -0.7161577744485843 0.6899269623975546 INV EPSI G=0,G=0 -0.7161624594827998 0.6899269623975546 INV EPSI G=0,G=0 -0.7161253468180604 0.6899269623975546 34 Read polaw 101 call calculate_w 34 INV EPSI G=0,G=0 -0.6146730369553146 0.6899269623975546 INV EPSI G=0,G=0 -0.6146770879480935 0.6899269623975546 INV EPSI G=0,G=0 -0.6146408397483161 0.6899269623975546 35 Read polaw 101 call calculate_w 35 INV EPSI G=0,G=0 -0.5216187081886885 0.6899269623975546 INV EPSI G=0,G=0 -0.5216220246598207 0.6899269623975546 INV EPSI G=0,G=0 -0.5215898059702304 0.6899269623975546 36 Read polaw 101 call calculate_w 36 INV EPSI G=0,G=0 -0.4410949061888514 0.6899269623975546 INV EPSI G=0,G=0 -0.44109754947832125 0.6899269623975546 INV EPSI G=0,G=0 -0.4410704550881137 0.6899269623975546 37 Read polaw 101 call calculate_w 37 INV EPSI G=0,G=0 -0.3735768267975498 0.6899269623975546 INV EPSI G=0,G=0 -0.3735789152197079 0.6899269623975546 INV EPSI G=0,G=0 -0.3735568240667383 0.6899269623975546 38 Read polaw 101 call calculate_w 38 INV EPSI G=0,G=0 -0.3178344017684558 0.6899269623975546 INV EPSI G=0,G=0 -0.3178360548084369 0.6899269623975546 INV EPSI G=0,G=0 -0.31781832234322926 0.6899269623975546 39 Read polaw 101 call calculate_w 39 INV EPSI G=0,G=0 -0.27207794807352215 0.6899269623975546 INV EPSI G=0,G=0 -0.2720792660741088 0.6899269623975546 INV EPSI G=0,G=0 -0.27206511935925826 0.6899269623975546 40 Read polaw 101 call calculate_w 40 INV EPSI G=0,G=0 -0.23451533656373136 0.6899269623975546 INV EPSI G=0,G=0 -0.23451639760514065 0.6899269623975546 INV EPSI G=0,G=0 -0.2345051150150912 0.6899269623975546 41 Read polaw 101 call calculate_w 41 INV EPSI G=0,G=0 -0.20357108237634436 0.6899269623975546 INV EPSI G=0,G=0 -0.20357194532587441 0.6899269623975546 INV EPSI G=0,G=0 -0.2035629180800087 0.6899269623975546 42 Read polaw 101 call calculate_w 42 INV EPSI G=0,G=0 -0.1779405541521255 0.6899269623975546 INV EPSI G=0,G=0 -0.17794126297171242 0.6899269623975546 INV EPSI G=0,G=0 -0.17793400210360455 0.6899269623975546 43 Read polaw 101 call calculate_w 43 INV EPSI G=0,G=0 -0.15657474627681112 0.6899269623975546 INV EPSI G=0,G=0 -0.15657533386418998 0.6899269623975546 INV EPSI G=0,G=0 -0.1565694562205071 0.6899269623975546 44 Read polaw 101 call calculate_w 44 INV EPSI G=0,G=0 -0.13864185560960984 0.6899269623975546 INV EPSI G=0,G=0 -0.1386423467801423 0.6899269623975546 INV EPSI G=0,G=0 -0.1386375555968561 0.6899269623975546 45 Read polaw 101 call calculate_w 45 INV EPSI G=0,G=0 -0.12348578777594177 0.6899269623975546 INV EPSI G=0,G=0 -0.12348620145045042 0.6899269623975546 INV EPSI G=0,G=0 -0.12348226782525773 0.6899269623975546 46 Read polaw 101 call calculate_w 46 INV EPSI G=0,G=0 -0.11058917528318857 0.6899269623975546 INV EPSI G=0,G=0 -0.11058952605766281 0.6899269623975546 INV EPSI G=0,G=0 -0.11058627337402582 0.6899269623975546 47 Read polaw 101 call calculate_w 47 INV EPSI G=0,G=0 -0.09954293109422874 0.6899269623975546 INV EPSI G=0,G=0 -0.09954323035986079 0.6899269623975546 INV EPSI G=0,G=0 -0.0995405219289921 0.6899269623975546 48 Read polaw 101 call calculate_w 48 INV EPSI G=0,G=0 -0.09002212942409826 0.6899269623975546 INV EPSI G=0,G=0 -0.09002238616936364 0.6899269623975546 INV EPSI G=0,G=0 -0.0900201157072873 0.6899269623975546 49 Read polaw 101 call calculate_w 49 INV EPSI G=0,G=0 -0.08176726444842186 0.6899269623975546 INV EPSI G=0,G=0 -0.0817674858383971 0.6899269623975546 INV EPSI G=0,G=0 -0.08176557023438014 0.6899269623975546 50 Read polaw 101 call calculate_w 50 INV EPSI G=0,G=0 -0.07456981880717173 0.6899269623975546 INV EPSI G=0,G=0 -0.07457001060662727 0.6899269623975546 INV EPSI G=0,G=0 -0.07456838446716374 0.6899269623975546 51 Read polaw 101 call calculate_w 51 INV EPSI G=0,G=0 -0.06826118512234525 0.6899269623975546 INV EPSI G=0,G=0 -0.06826135200850891 0.6899269623975546 INV EPSI G=0,G=0 -0.06825996354760155 0.6899269623975546 52 Read polaw 101 call calculate_w 52 INV EPSI G=0,G=0 -0.06270415724140666 0.6899269623975546 INV EPSI G=0,G=0 -0.0627043030380463 0.6899269623975546 INV EPSI G=0,G=0 -0.06270311097731374 0.6899269623975546 53 Read polaw 101 call calculate_w 53 INV EPSI G=0,G=0 -0.05778637734879222 0.6899269623975546 INV EPSI G=0,G=0 -0.05778650520351514 0.6899269623975546 INV EPSI G=0,G=0 -0.05778547642635523 0.6899269623975546 54 Read polaw 101 call calculate_w 54 INV EPSI G=0,G=0 -0.053415268640779834 0.6899269623975546 INV EPSI G=0,G=0 -0.05341538116083622 0.6899269623975546 INV EPSI G=0,G=0 -0.05341448892929823 0.6899269623975546 55 Read polaw 101 call calculate_w 55 INV EPSI G=0,G=0 -0.04951409737523882 0.6899269623975546 INV EPSI G=0,G=0 -0.049514196732656335 0.6899269623975546 INV EPSI G=0,G=0 -0.049513419324986985 0.6899269623975546 56 Read polaw 101 call calculate_w 56 INV EPSI G=0,G=0 -0.04601889591206221 0.6899269623975546 INV EPSI G=0,G=0 -0.046018983925808166 0.6899269623975546 INV EPSI G=0,G=0 -0.04601830358956993 0.6899269623975546 57 Read polaw 101 call calculate_w 57 INV EPSI G=0,G=0 -0.04287604476161411 0.6899269623975546 INV EPSI G=0,G=0 -0.042876122962383856 0.6899269623975546 INV EPSI G=0,G=0 -0.04287552510532544 0.6899269623975546 58 Read polaw 101 call calculate_w 58 INV EPSI G=0,G=0 -0.040040361436580296 0.6899269623975546 INV EPSI G=0,G=0 -0.0400404311182907 0.6899269623975546 INV EPSI G=0,G=0 -0.040039903679244926 0.6899269623975546 59 Read polaw 101 call calculate_w 59 INV EPSI G=0,G=0 -0.03747358108260601 0.6899269623975546 INV EPSI G=0,G=0 -0.03747364334363268 0.6899269623975546 INV EPSI G=0,G=0 -0.03747317630046898 0.6899269623975546 60 Read polaw 101 call calculate_w 60 INV EPSI G=0,G=0 -0.03514314162054777 0.6899269623975546 INV EPSI G=0,G=0 -0.035143197396951376 0.6899269623975546 INV EPSI G=0,G=0 -0.035142782379473325 0.6899269623975546 61 Read polaw 101 call calculate_w 61 INV EPSI G=0,G=0 -0.03302120688927224 0.6899269623975546 INV EPSI G=0,G=0 -0.03302125698176106 0.6899269623975546 INV EPSI G=0,G=0 -0.033020886965366536 0.6899269623975546 62 Read polaw 101 call calculate_w 62 INV EPSI G=0,G=0 -0.031083876844613667 0.6899269623975546 INV EPSI G=0,G=0 -0.03108392194052223 0.6899269623975546 INV EPSI G=0,G=0 -0.031083591002448174 0.6899269623975546 63 Read polaw 101 call calculate_w 63 INV EPSI G=0,G=0 -0.02931054558975532 0.6899269623975546 INV EPSI G=0,G=0 -0.029310586281073525 0.6899269623975546 INV EPSI G=0,G=0 -0.02931028940534197 0.6899269623975546 Trasform W to Pgreek Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Done ******************************* RESTART FROM POINT 6 ******************************* Routine do_self_lanczos_time Lanczos dimensions 386 40 1 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Read polaw 101 Fourier trasform Pgreek Loop on KS: 1 1 Fourier trasform: Products in imaginary time: Loop on KS: 2 1 Fourier trasform: Products in imaginary time: Loop on KS: 3 1 Fourier trasform: Products in imaginary time: Loop on KS: 4 1 Fourier trasform: Products in imaginary time: Loop on KS: 5 1 Fourier trasform: Products in imaginary time: Loop on KS: 6 1 Fourier trasform: Products in imaginary time: Loop on KS: 7 1 Fourier trasform: Products in imaginary time: Loop on KS: 8 1 Fourier trasform: Products in imaginary time: Loop on KS: 9 1 Fourier trasform: Products in imaginary time: Loop on KS: 10 1 Fourier trasform: Products in imaginary time: Loop on KS: 11 1 Fourier trasform: Products in imaginary time: Loop on KS: 12 1 Fourier trasform: Products in imaginary time: Loop on KS: 13 1 Fourier trasform: Products in imaginary time: Loop on KS: 14 1 Fourier trasform: Products in imaginary time: Loop on KS: 15 1 Fourier trasform: Products in imaginary time: Loop on KS: 16 1 Fourier trasform: Products in imaginary time: Loop on KS: 17 1 Fourier trasform: Products in imaginary time: Loop on KS: 18 1 Fourier trasform: Products in imaginary time: Loop on KS: 19 1 Fourier trasform: Products in imaginary time: Loop on KS: 20 1 Fourier trasform: Products in imaginary time: Loop on KS: 21 1 Fourier trasform: Products in imaginary time: Loop on KS: 22 1 Fourier trasform: Products in imaginary time: Loop on KS: 23 1 Fourier trasform: Products in imaginary time: Loop on KS: 24 1 Fourier trasform: Products in imaginary time: Loop on KS: 25 1 Fourier trasform: Products in imaginary time: Loop on KS: 26 1 Fourier trasform: Products in imaginary time: Loop on KS: 27 1 Fourier trasform: Products in imaginary time: Loop on KS: 28 1 Fourier trasform: Products in imaginary time: Loop on KS: 29 1 Fourier trasform: Products in imaginary time: Loop on KS: 30 1 Fourier trasform: Products in imaginary time: Loop on KS: 31 1 Fourier trasform: Products in imaginary time: Loop on KS: 32 1 Fourier trasform: Products in imaginary time: Call fit_multipole a_0 (0.,0.) a (0.009999999776482582,0.) (0.019999999552965164,0.) b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582) z,s (0.,0.1666666716337204) (0.14822238757677983,-0.03644417047626431) (-0.001614434534243439,-0.009708741989780289) z,s (0.,10.083333015441895) (0.006375266969757287,-0.106257895955215) (-0.0001454505572673048,-0.0029505723811431095) Grad a_0 (-4.9547867147297655,17.39916200488121) Grad a (-6.95144003430716,-1.145989323680728) Grad a (-2.5130192279694326,-3.6897106461096394) Routine fit_multipole: chi1 > chi0 Routine fit_multipole: chi1 > chi0 Routine fit_multipole: maxiter reached 0.029349327120344736 Done Calling minpack Allocated Chi0 initial: 0.029349327120344736 INFO : 2 0.00001 Minpack fit chi0 : 0.00015425426763544797 Done FIT state : 1 1 FIT a_0: (-0.034035988046462115,0.0035142505688871128) FIT a: 1 (0.4804120004725168,0.3421856176997529) FIT b: 1 (-1.669423377005128,-0.45717039705991946) FIT a: 2 (0.8151516580630014,0.3004638666499571) FIT b: 2 (4.295461637755818,-1.529246961841686) Call fit_multipole a_0 (0.,0.) a (0.009999999776482582,0.) (0.019999999552965164,0.) b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582) z,s (0.,0.1666666716337204) (0.11742796575925069,-0.03923560693567372) (-0.001614434534243439,-0.009708741989780289) z,s (0.,10.083333015441895) (-0.0016996462937081598,-0.10888843939074877) (-0.0001454505572673048,-0.0029505723811431095) Grad a_0 (-2.389258347147106,17.98664987932665) Grad a (-6.703312826975753,-0.03603512205048043) Grad a (-3.2004633293057374,-3.0800628254387794) Routine fit_multipole: chi1 > chi0 Routine fit_multipole: chi1 > chi0 Routine fit_multipole: maxiter reached 0.022451477208486743 Done Calling minpack Allocated Chi0 initial: 0.022451477208486743 INFO : 2 0.00001 Minpack fit chi0 : 0.00009858976910634618 Done FIT state : 2 1 FIT a_0: (-0.023115415807386228,0.0030557581458940256) FIT a: 1 (0.45861230795797703,0.2912932721799506) FIT b: 1 (-1.5522826058711159,-0.40909481687761035) FIT a: 2 (0.8984268787118401,0.12981443625911687) FIT b: 2 (3.9099290014171313,-1.492562309199855) Call fit_multipole a_0 (0.,0.) a (0.009999999776482582,0.) (0.019999999552965164,0.) b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582) z,s (0.,0.1666666716337204) (0.11791572122987874,-0.03930648014733877) (-0.001614434534243439,-0.009708741989780289) z,s (0.,10.083333015441895) (-0.0016923589949937728,-0.10904086580741008) (-0.0001454505572673048,-0.0029505723811431095) Grad a_0 (-2.406780798955858,18.018338305077346) Grad a (-6.719654316605027,-0.0425616933477282) Grad a (-3.2024791970695645,-3.09030528357678) Routine fit_multipole: chi1 > chi0 Routine fit_multipole: chi1 > chi0 Routine fit_multipole: maxiter reached 0.02277304744123414 Done Calling minpack Allocated Chi0 initial: 0.02277304744123414 INFO : 2 0.00001 Minpack fit chi0 : 0.00009680851270347481 Done FIT state : 3 1 FIT a_0: (-0.022809407059091936,0.002950651324006208) FIT a: 1 (0.4622917303194509,0.29078337036062507) FIT b: 1 (-1.557573143760482,-0.408583290498453) FIT a: 2 (0.8960014026355723,0.12379635413753698) FIT b: 2 (3.890455542232985,-1.489167380415369) Call fit_multipole a_0 (0.,0.) a (0.009999999776482582,0.) (0.019999999552965164,0.) b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582) z,s (0.,0.1666666716337204) (0.11739553506275649,-0.03925568440178375) (-0.001614434534243439,-0.009708741989780289) z,s (0.,10.083333015441895) (-0.0016951942958244412,-0.1089959020894779) (-0.0001454505572673048,-0.0029505723811431095) Grad a_0 (-2.3930484305522466,18.003600469435003) Grad a (-6.708390665497497,-0.03637380273371921) Grad a (-3.2037262435765212,-3.0829410927421868) Routine fit_multipole: chi1 > chi0 Routine fit_multipole: chi1 > chi0 Routine fit_multipole: maxiter reached 0.0232370610206251 Done Calling minpack Allocated Chi0 initial: 0.0232370610206251 INFO : 2 0.00001 Minpack fit chi0 : 0.00009342516532190384 Done FIT state : 4 1 FIT a_0: (-0.022213855704904653,0.001347062469644266) FIT a: 1 (0.4638950393267678,0.2827131528385965) FIT b: 1 (-1.5666186507265916,-0.39916388235389855) FIT a: 2 (0.8699448794596087,0.1155598458362041) FIT b: 2 (3.8480709392925894,-1.4275936758924719) Call fit_multipole a_0 (0.,0.) a (0.009999999776482582,0.) (0.019999999552965164,0.) b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582) z,s (0.,0.1666666716337204) (0.11722068545242811,-0.03919937050811998) (-0.001614434534243439,-0.009708741989780289) z,s (0.,10.083333015441895) (-0.0016986786693177652,-0.10890735955284285) (-0.0001454505572673048,-0.0029505723811431095) Grad a_0 (-2.3877764106397783,17.988668042285873) Grad a (-6.702069234874897,-0.035062694835812154) Grad a (-3.201879698370107,-3.0793178316449743) Routine fit_multipole: chi1 > chi0 Routine fit_multipole: chi1 > chi0 Routine fit_multipole: maxiter reached 0.02238773261762263 Done Calling minpack Allocated Chi0 initial: 0.02238773261762263 INFO : 2 0.00001 Minpack fit chi0 : 0.00009264962581739675 Done FIT state : 5 1 FIT a_0: (-0.02239571463127718,0.0030514785065951853) FIT a: 1 (0.46245631189000025,0.2914898178724074) FIT b: 1 (-1.5583211115176991,-0.4117509123563229) FIT a: 2 (0.8980560947572963,0.11717644079967766) FIT b: 2 (3.8745811434402717,-1.5009326459312562) Call fit_multipole a_0 (0.,0.) a (0.009999999776482582,0.) (0.019999999552965164,0.) b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582) z,s (0.,0.1666666716337204) (0.11723390270018737,-0.039205268543577386) (-0.001614434534243439,-0.009708741989780289) z,s (0.,10.083333015441895) (-0.0016962758183402225,-0.10900355306896901) (-0.0001454505572673048,-0.0029505723811431095) Grad a_0 (-2.3869331816912087,18.00423611518679) Grad a (-6.706221534219101,-0.03360176034874195) Grad a (-3.2057084445164605,-3.0805698990721573) Routine fit_multipole: chi1 > chi0 Routine fit_multipole: chi1 > chi0 Routine fit_multipole: maxiter reached 0.022157171505665145 Done Calling minpack Allocated Chi0 initial: 0.022157171505665145 INFO : 2 0.00001 Minpack fit chi0 : 0.00008734006458917338 Done FIT state : 6 1 FIT a_0: (-0.021655213778342456,0.0028707515277791858) FIT a: 1 (0.4672691442334978,0.2909317960478336) FIT b: 1 (-1.5656668252708457,-0.4140582115023568) FIT a: 2 (0.8944413712803796,0.1041333241667421) FIT b: 2 (3.836191310733113,-1.4973079718335196) Call fit_multipole a_0 (0.,0.) a (0.009999999776482582,0.) (0.019999999552965164,0.) b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582) z,s (0.,0.1666666716337204) (0.11718911908935853,-0.03916211379361507) (-0.001614434534243439,-0.009708741989780289) z,s (0.,10.083333015441895) (-0.0016878989974540824,-0.10892040701611022) (-0.0001454505572673048,-0.0029505723811431095) Grad a_0 (-2.387323871660594,17.98891299883535) Grad a (-6.701763335190157,-0.03471933885704229) Grad a (-3.202231663779584,-3.0789818981806674) Routine fit_multipole: chi1 > chi0 Routine fit_multipole: chi1 > chi0 Routine fit_multipole: maxiter reached 0.023417339866392387 Done Calling minpack Allocated Chi0 initial: 0.023417339866392387 INFO : 2 0.00001 Minpack fit chi0 : 0.00007606715290067789 Done FIT state : 7 1 FIT a_0: (-0.01991116929076973,0.0010487968543119574) FIT a: 1 (0.475601338911836,0.2812031227114902) FIT b: 1 (-1.5845903926698353,-0.40657653370439495) FIT a: 2 (0.8622878401004548,0.07702690301424549) FIT b: 2 (3.7379536280625323,-1.4406801492852428) Call fit_multipole a_0 (0.,0.) a (0.009999999776482582,0.) (0.019999999552965164,0.) b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582) z,s (0.,0.1666666716337204) (0.10240519341074251,-0.043388950109198306) (-0.001614434534243439,-0.009708741989780289) z,s (0.,10.083333015441895) (-0.00970145609919128,-0.10541296651032901) (-0.0001454505572673048,-0.0029505723811431095) Grad a_0 (0.052269450114592546,17.662116681615604) Grad a (-6.381204958881783,0.9479855598488618) Grad a (-3.597950284776105,-2.4648130152297907) Routine fit_multipole: chi1 > chi0 Routine fit_multipole: chi1 > chi0 Routine fit_multipole: maxiter reached 0.016711986375727596 Done Calling minpack Allocated Chi0 initial: 0.016711986375727596 INFO : 2 0.00001 Minpack fit chi0 : 0.00004533384301652409 Done FIT state : 8 1 FIT a_0: (-0.01301631928357916,0.006929402887842249) FIT a: 1 (0.3901775778027951,0.24029920010168296) FIT b: 1 (-1.3028701164523708,-0.34948159638164616) FIT a: 2 (1.019904144010858,0.01212187776473826) FIT b: 2 (3.9104657792905426,-1.7757037728575076) Call fit_multipole a_0 (0.,0.) a (0.009999999776482582,0.) (0.019999999552965164,0.) b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582) z,s (0.,0.1666666716337204) (0.10219328883866237,-0.043477811257523945) (-0.001614434534243439,-0.009708741989780289) z,s (0.,10.083333015441895) (-0.00972353627738431,-0.10542230098667098) (-0.0001454505572673048,-0.0029505723811431095) Grad a_0 (0.06724041462761196,17.66488510181507) Grad a (-6.378999296408325,0.9562039669590394) Grad a (-3.6028274190666916,-2.4611768975029986) Routine fit_multipole: chi1 > chi0 Routine fit_multipole: chi1 > chi0 Routine fit_multipole: maxiter reached 0.016779421358565177 Done Calling minpack Allocated Chi0 initial: 0.016779421358565177 INFO : 2 0.00001 Minpack fit chi0 : 0.00004550279109644961 Done FIT state : 9 1 FIT a_0: (-0.012885062438345876,0.006962556697090245) FIT a: 1 (0.3901782256076771,0.24042016447773845) FIT b: 1 (-1.3021085163217672,-0.35035444013316064) FIT a: 2 (1.021002578660465,0.00998657150445051) FIT b: 2 (3.90518560715603,-1.7777144228295751) Call fit_multipole a_0 (0.,0.) a (0.009999999776482582,0.) (0.019999999552965164,0.) b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582) z,s (0.,0.1666666716337204) (0.10282672756987371,-0.043416061851289725) (-0.001614434534243439,-0.009708741989780289) z,s (0.,10.083333015441895) (-0.00970393683008988,-0.10531344591245266) (-0.0001454505572673048,-0.0029505723811431095) Grad a_0 (0.044232038563691484,17.654578711499777) Grad a (-6.384892908993063,0.9429962870876255) Grad a (-3.5931962897840277,-2.468183490640755) Routine fit_multipole: chi1 > chi0 Routine fit_multipole: chi1 > chi0 Routine fit_multipole: maxiter reached 0.017261201373982554 Done Calling minpack Allocated Chi0 initial: 0.017261201373982554 INFO : 2 0.00001 Minpack fit chi0 : 0.000042329191955371046 Done FIT state : 10 1 FIT a_0: (-0.012019943387864095,0.007423302031798727) FIT a: 1 (0.39439888797449013,0.2433612060970558) FIT b: 1 (-1.3058859742524085,-0.3566764822458207) FIT a: 2 (1.027481186834314,-0.006728868481765771) FIT b: 2 (3.8710918398232286,-1.8147137504615403) Call fit_multipole a_0 (0.,0.) a (0.009999999776482582,0.) (0.019999999552965164,0.) b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582) z,s (0.,0.1666666716337204) (0.10262396912965033,-0.04348001939815623) (-0.001614434534243439,-0.009708741989780289) z,s (0.,10.083333015441895) (-0.009669900828044866,-0.10537420427863434) (-0.0001454505572673048,-0.0029505723811431095) Grad a_0 (0.04436785383063861,17.662822723669287) Grad a (-6.384440682526617,0.9461603105418699) Grad a (-3.5970114804386952,-2.4680299882633743) Routine fit_multipole: chi1 > chi0 Routine fit_multipole: chi1 > chi0 Routine fit_multipole: maxiter reached 0.016012914626106663 Done Calling minpack Allocated Chi0 initial: 0.016012914626106663 INFO : 2 0.00001 Minpack fit chi0 : 0.000042666807477976825 Done FIT state : 11 1 FIT a_0: (-0.012506401891438876,0.006588500196298813) FIT a: 1 (0.3935686856431439,0.23969664738488933) FIT b: 1 (-1.308020120555618,-0.3514352772223142) FIT a: 2 (1.012238651670212,0.00166344206524323) FIT b: 2 (3.874512219722166,-1.7656580512226703) Call fit_multipole a_0 (0.,0.) a (0.009999999776482582,0.) (0.019999999552965164,0.) b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582) z,s (0.,0.1666666716337204) (0.10191616724561027,-0.043460814147296176) (-0.001614434534243439,-0.009708741989780289) z,s (0.,10.083333015441895) (-0.009693911191077827,-0.10532277585429456) (-0.0001454505572673048,-0.0029505723811431095) Grad a_0 (0.06695413740587194,17.650881854911912) Grad a (-6.371812850943171,0.9573267988675597) Grad a (-3.6018099658825236,-2.458523361373046) Routine fit_multipole: chi1 > chi0 Routine fit_multipole: chi1 > chi0 Routine fit_multipole: maxiter reached 0.016231330489394083 Done Calling minpack Allocated Chi0 initial: 0.016231330489394083 INFO : 2 0.00001 Minpack fit chi0 : 0.000044633888114499766 Done FIT state : 12 1 FIT a_0: (-0.012818414939676469,0.006698036442941457) FIT a: 1 (0.3907787436541169,0.23983541659450702) FIT b: 1 (-1.304085659442401,-0.3510726214078914) FIT a: 2 (1.0147312781111373,0.007561854748838391) FIT b: 2 (3.8887869152188115,-1.7636850106377822) Call fit_multipole a_0 (0.,0.) a (0.009999999776482582,0.) (0.019999999552965164,0.) b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582) z,s (0.,0.1666666716337204) (0.103837312375969,-0.043527410944230134) (-0.001614434534243439,-0.009708741989780289) z,s (0.,10.083333015441895) (-0.009671590309884851,-0.10530207311685957) (-0.0001454505572673048,-0.0029505723811431095) Grad a_0 (0.013225672365778205,17.668155542478242) Grad a (-6.403160867747332,0.9289536628214012) Grad a (-3.5869017625795094,-2.4822156595293743) Routine fit_multipole: chi1 > chi0 Routine fit_multipole: chi1 > chi0 Routine fit_multipole: maxiter reached 0.016680288255838765 Done Calling minpack Allocated Chi0 initial: 0.016680288255838765 INFO : 2 0.00001 Minpack fit chi0 : 0.00004223179719073243 Done FIT state : 13 1 FIT a_0: (-0.01226030953909138,0.006807600162590998) FIT a: 1 (0.3963425046449491,0.2393208243998102) FIT b: 1 (-1.3110300277971991,-0.34995193201667374) FIT a: 2 (1.012502702876901,-0.0024166309804082944) FIT b: 2 (3.8694522609804416,-1.7771029309262265) Call fit_multipole a_0 (0.,0.) a (0.009999999776482582,0.) (0.019999999552965164,0.) b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582) z,s (0.,0.1666666716337204) (0.1358245377339818,-0.04926237350170841) (-0.001614434534243439,-0.009708741989780289) z,s (0.,10.083333015441895) (-0.013015301785141127,-0.10985628628958696) (-0.0001454505572673048,-0.0029505723811431095) Grad a_0 (0.5839282622703383,18.419348351203602) Grad a (-6.875593940082038,1.1201422277213386) Grad a (-3.7058441424909856,-2.5151198544596896) Routine fit_multipole: chi1 > chi0 Routine fit_multipole: chi1 > chi0 Routine fit_multipole: maxiter reached 0.016415663504698027 Done Calling minpack Allocated Chi0 initial: 0.016415663504698027 INFO : 2 0.00001 Minpack fit chi0 : 0.00004203254495861768 Done FIT state : 14 1 FIT a_0: (-0.013666941527849264,0.00005001595185037498) FIT a: 1 (0.4043961908361368,0.20484788464086406) FIT b: 1 (-1.201358050101447,-0.31671759684101297) FIT a: 2 (0.9345452972585466,0.030420441566491655) FIT b: 2 (4.113046123708077,-1.2914326030072407) Call fit_multipole a_0 (0.,0.) a (0.009999999776482582,0.) (0.019999999552965164,0.) b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582) z,s (0.,0.1666666716337204) (0.13592772404895606,-0.049292876777580735) (-0.001614434534243439,-0.009708741989780289) z,s (0.,10.083333015441895) (-0.013046574045622103,-0.10977790370122857) (-0.0001454505572673048,-0.0029505723811431095) Grad a_0 (0.5882264203982479,18.412766093579293) Grad a (-6.87531248765845,1.120968541460189) Grad a (-3.7047138200631267,-2.5144339352955156) Routine fit_multipole: chi1 > chi0 Routine fit_multipole: chi1 > chi0 Routine fit_multipole: maxiter reached 0.016909117866788833 Done Calling minpack Allocated Chi0 initial: 0.016909117866788833 INFO : 2 0.00001 Minpack fit chi0 : 0.000044525469696884446 Done FIT state : 15 1 FIT a_0: (-0.013923506214420015,0.0005943728842939975) FIT a: 1 (0.40318530895153315,0.20557921840747342) FIT b: 1 (-1.1987378869455128,-0.3163715784308973) FIT a: 2 (0.9410532734943463,0.03622302283385106) FIT b: 2 (4.137711256409133,-1.30077752596412) Call fit_multipole a_0 (0.,0.) a (0.009999999776482582,0.) (0.019999999552965164,0.) b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582) z,s (0.,0.1666666716337204) (0.1357958563049163,-0.04920886923184545) (-0.001614434534243439,-0.009708741989780289) z,s (0.,10.083333015441895) (-0.012920018944299186,-0.10973212931321383) (-0.0001454505572673048,-0.0029505723811431095) Grad a_0 (0.566877116000863,18.39028787228962) Grad a (-6.866401586306749,1.1124423873305973) Grad a (-3.696643006853439,-2.5147113543592483) Routine fit_multipole: chi1 > chi0 Routine fit_multipole: chi1 > chi0 Routine fit_multipole: maxiter reached 0.016704311775339944 Done Calling minpack Allocated Chi0 initial: 0.016704311775339944 INFO : 2 0.00001 Minpack fit chi0 : 0.000040415802421251385 Done FIT state : 16 1 FIT a_0: (-0.013532466823814607,-0.00024921934014079673) FIT a: 1 (0.4039765455896989,0.20465037718458093) FIT b: 1 (-1.2015720497317819,-0.3177090127700842) FIT a: 2 (0.9302049607563571,0.028382514711022176) FIT b: 2 (4.104592094867384,-1.2890484408260632) Out of create_self_energy_fit value, zeta: 1 (0.4943952148384264,0.03787852777117307) (-0.6802912154067343,-0.2996208781197531) 1 XC-DFT energy 1 -0.7679509363297908 H-DFT energy 1 3.235720382037882 (3.2357204475186956,0.) GW-PERT energy 1 -5.531223377741176 Iteration energy 1 (0.4842493829325708,0.019045022431681546) Iteration energy 2 (0.48470585073195105,0.01883147651842275) Iteration energy 3 (0.48433951984781143,0.018862416723017153) Iteration energy 4 (0.4845980064086237,0.018933725513345268) Iteration energy 5 (0.48443910010809443,0.018819661603552043) Iteration energy 6 (0.4845190514639238,0.01893783113685886) Iteration energy 7 (0.48449416994730116,0.018836773658631525) Iteration energy 8 (0.48448568759507055,0.018912213657521743) Iteration energy 9 (0.4845105385280925,0.01886272744870203) Iteration energy 10 (0.48448103905783957,0.018890320543197434) value, zeta: 2 (0.32142375806569534,-0.0016292368782249156) (-0.5161556369367698,-0.09230095568106036) 1 XC-DFT energy 2 -0.7936247979553683 H-DFT energy 2 4.186704075955013 (4.186704264093924,0.) GW-PERT energy 2 -1.9659554790063967 Iteration energy 1 (0.3319276361339076,0.00026504972060080456) Iteration energy 2 (0.33185698686843834,0.0001844441495086474) Iteration energy 3 (0.33188613195920286,0.00023469034797317379) Iteration energy 4 (0.33187588567807597,0.00020492441982078446) Iteration energy 5 (0.33187822334484784,0.00022182390794163453) Iteration energy 6 (0.3318787466288939,0.00021259296248510307) Iteration energy 7 (0.3318775035556173,0.00021744700291001506) Iteration energy 8 (0.3318786719301979,0.00021499570562476256) Iteration energy 9 (0.33187779441576737,0.00021617711121039995) Iteration energy 10 (0.3318783845310017,0.00021564059497344856) value, zeta: 3 (0.32170264938751614,-0.001486321903371654) (-0.5146674516710584,-0.09162435131004866) 1 XC-DFT energy 3 -0.7936247978925728 H-DFT energy 3 4.18670407319588 (4.186704264093924,0.) GW-PERT energy 3 -1.9636568161255126 Iteration energy 1 (0.33209389664121136,0.00033574410734572846) Iteration energy 2 (0.33202433467916004,0.0002582317850874094) Iteration energy 3 (0.3320531849278381,0.0003065215372067276) Iteration energy 4 (0.3320428915463573,0.0002779358911493002) Iteration energy 5 (0.33204538856744914,0.00029415477686277336) Iteration energy 6 (0.3320457441703724,0.0002852986485902126) Iteration energy 7 (0.33204463875534374,0.0002899564547345773) Iteration energy 8 (0.33204570698347247,0.00028760181219861236) Iteration energy 9 (0.332044896929424,0.00028873940573787005) Iteration energy 10 (0.33204544411866954,0.00028822023890133497) value, zeta: 4 (0.31924244830777887,-0.001781603966595699) (-0.5093730538974678,-0.08639975031533415) 1 XC-DFT energy 4 -0.7936247019333617 H-DFT energy 4 4.186706320825397 (4.18670629150001,0.) GW-PERT energy 4 -1.986915515607385 Iteration energy 1 (0.33040882996583276,0.00018798639171675735) Iteration energy 2 (0.3303281564952776,0.00009978325726878179) Iteration energy 3 (0.33036186424059744,0.0001541544376036097) Iteration energy 4 (0.33034951397610823,0.00012222164107847378) Iteration energy 5 (0.3303528511283764,0.000140239154395691) Iteration energy 6 (0.3303528783029218,0.00013043228051569378) Iteration energy 7 (0.3303518938814213,0.00013558776150586482) Iteration energy 8 (0.33035292166951397,0.00013297349782689927) Iteration energy 9 (0.3303521224646001,0.0001342468607253705) Iteration energy 10 (0.330352668792928,0.00013365616609588293) value, zeta: 5 (0.32079971241120686,-0.0011008063409329166) (-0.5130366593227728,-0.09311654811507797) 1 XC-DFT energy 5 -0.7936247020095932 H-DFT energy 5 4.186706322786992 (4.18670629150001,0.) GW-PERT energy 5 -1.971798978680049 Iteration energy 1 (0.3315068680332994,0.0006501438302171231) Iteration energy 2 (0.33143180274481054,0.0005697241356540095) Iteration energy 3 (0.3314630502487317,0.0006201607000640846) Iteration energy 4 (0.33145182806373225,0.000590192764691827) Iteration energy 5 (0.3314546114551281,0.0006072258568183969) Iteration energy 6 (0.3314549312760916,0.0005979228607188997) Iteration energy 7 (0.3314537832993504,0.000602810305851742) Iteration energy 8 (0.3314549047877585,0.0006003457373597726) Iteration energy 9 (0.3314540522359567,0.0006015314463252291) Iteration energy 10 (0.33145462797168057,0.0006009939324800179) value, zeta: 6 (0.320336729584479,-0.00030301546293352855) (-0.50942186126463,-0.09413712179133382) 1 XC-DFT energy 6 -0.7936247016270466 H-DFT energy 6 4.186706312702618 (4.18670629150001,0.) GW-PERT energy 6 -1.9761554440651898 Iteration energy 1 (0.3311956176266089,0.0012074209971742467) Iteration energy 2 (0.3311158054485849,0.0011296651128935992) Iteration energy 3 (0.3311495283359317,0.0011789884892806773) Iteration energy 4 (0.3311370240130188,0.0011494892792883182) Iteration energy 5 (0.3311404738735101,0.0011663202339712853) Iteration energy 6 (0.33114044254761865,0.0011571073304698226) Iteration energy 7 (0.33113948352544054,0.0011619536484987342) Iteration energy 8 (0.3311405008114239,0.0011595076069019217) Iteration energy 9 (0.3311397070523087,0.0011606857170011198) Iteration energy 10 (0.33114024905523615,0.0011601504605541352) value, zeta: 7 (0.3178660076527986,0.00046140609082667705) (-0.499949360954247,-0.09031534279417311) 1 XC-DFT energy 7 -0.7936244253820617 H-DFT energy 7 4.1867085366084895 (4.186708724387313,0.) GW-PERT energy 7 -1.9999163532382007 Iteration energy 1 (0.32947979994351473,0.0017798491800784383) Iteration energy 2 (0.3293853843255694,0.0016986996640512009) Iteration energy 3 (0.3294259615628911,0.0017503125749887966) Iteration energy 4 (0.32941022994358893,0.001719469283531866) Iteration energy 5 (0.329415224664278,0.0017370319865785966) Iteration energy 6 (0.32941443129215664,0.0017274355434317434) Iteration energy 7 (0.3294138632416346,0.0017324817426845052) Iteration energy 8 (0.3294146717281071,0.0017299287165806199) Iteration energy 9 (0.32941399307403707,0.0017311672359475727) Iteration energy 10 (0.3294144705100289,0.0017305956174253206) value, zeta: 8 (0.17716152211712557,-0.01066711351236585) (-0.3966303252206216,0.007192643572979104) 1 XC-DFT energy 8 -0.7766137518722036 H-DFT energy 8 3.491464472844262 (3.491464547136077,0.) GW-PERT energy 8 2.715802183754657 Iteration energy 1 (0.19175100153195548,-0.007475590883036634) Iteration energy 2 (0.19163361470848475,-0.0076223876681359715) Iteration energy 3 (0.19168127948393548,-0.007560358894976721) Iteration energy 4 (0.1916619467251724,-0.007586555790457167) Iteration energy 5 (0.1916697800247154,-0.0075754987732395) Iteration energy 6 (0.19166660974246397,-0.007580163077338914) Iteration energy 7 (0.19166789129722217,-0.007578196576292134) Iteration energy 8 (0.19166737389766958,-0.007579025223224817) Iteration energy 9 (0.19166758250640378,-0.007578676229816603) Iteration energy 10 (0.19166749851841733,-0.0075788231370351455) value, zeta: 9 (0.1770597587555538,-0.010539796293779796) (-0.3970336683021156,0.006648853223679831) 1 XC-DFT energy 9 -0.776613752305674 H-DFT energy 9 3.4914644877893473 (3.491464547136077,0.) GW-PERT energy 9 2.714903804023291 Iteration energy 1 (0.1916873992909899,-0.00736830808791171) Iteration energy 2 (0.19156906847343338,-0.007515547121877422) Iteration energy 3 (0.1916170931378046,-0.007453190430571202) Iteration energy 4 (0.19159762668861582,-0.007479583229785425) Iteration energy 5 (0.19160550796264766,-0.007468420179539095) Iteration energy 6 (0.19160232130787008,-0.007473138704043106) Iteration energy 7 (0.1916036080149028,-0.007471145487128572) Iteration energy 8 (0.1916030892313572,-0.007471986957391763) Iteration energy 9 (0.19160329807134377,-0.007471631927979325) Iteration energy 10 (0.1916032141422688,-0.007471781633618321) value, zeta: 10 (0.17813397724309038,-0.010421656725356651) (-0.3975221433107613,0.004401550540292669) 1 XC-DFT energy 10 -0.7766137518562396 H-DFT energy 10 3.4914644723243833 (3.491464547136077,0.) GW-PERT energy 10 2.725357937169083 Iteration energy 1 (0.19243803199413897,-0.007232882175292568) Iteration energy 2 (0.19232774229317118,-0.007375444217698063) Iteration energy 3 (0.1923721353396097,-0.007314899617866313) Iteration energy 4 (0.1923543023977589,-0.007340588052489827) Iteration energy 5 (0.19236145161678742,-0.007329699852318891) Iteration energy 6 (0.19235859190305513,-0.007334310534959268) Iteration energy 7 (0.1923597330626888,-0.0073323599230856185) Iteration energy 8 (0.19235927887988694,-0.007333184418512578) Iteration energy 9 (0.1923594591274855,-0.007332836219515221) Iteration energy 10 (0.19235938782004966,-0.007332983145759614) value, zeta: 11 (0.17748911986701615,-0.010167302796992114) (-0.3955569700048699,0.005407372482001092) 1 XC-DFT energy 11 -0.7766121364635084 H-DFT energy 11 3.4914484144041618 (3.4914483278873885,0.) GW-PERT energy 11 2.718476839744924 Iteration energy 1 (0.19194401490627264,-0.007088772156715967) Iteration energy 2 (0.19182845183677125,-0.007230519239955074) Iteration energy 3 (0.1918750357954812,-0.007170627612646557) Iteration energy 4 (0.19185628560774384,-0.007195914142329077) Iteration energy 5 (0.19186382168055913,-0.007185247174374215) Iteration energy 6 (0.19186079764545522,-0.007189743468116017) Iteration energy 7 (0.19186200906532097,-0.007187849674843566) Iteration energy 8 (0.19186152465885653,-0.007188646729089948) Iteration energy 9 (0.19186171797772933,-0.007188311510207518) Iteration energy 10 (0.19186164099066094,-0.0071884523947328555) value, zeta: 12 (0.17672332984539904,-0.010338918075938619) (-0.39607529813917225,0.005996382657536652) 1 XC-DFT energy 12 -0.7766121366059361 H-DFT energy 12 3.491448419285038 (3.4914483278873885,0.) GW-PERT energy 12 2.711244768356645 Iteration energy 1 (0.19142271757400217,-0.007214071255387783) Iteration energy 2 (0.19130264858408735,-0.007361226075615027) Iteration energy 3 (0.1913512028900173,-0.007298946405688414) Iteration energy 4 (0.19133159572773878,-0.007325286258938635) Iteration energy 5 (0.19133950280824724,-0.007314155375629447) Iteration energy 6 (0.19133631884986788,-0.007318855706914304) Iteration energy 7 (0.1913375989317045,-0.0073168723045971) Iteration energy 8 (0.19133708515530265,-0.007317708656928892) Iteration energy 9 (0.1913372909931977,-0.007317356228521754) Iteration energy 10 (0.19133720868757587,-0.007317504638825786) value, zeta: 13 (0.17875670520978312,-0.0101671247183793) (-0.3956876398804051,0.005582696152700628) 1 XC-DFT energy 13 -0.7766121365952099 H-DFT energy 13 3.4914484189288824 (3.4914483278873885,0.) GW-PERT energy 13 2.7308919152431548 Iteration energy 1 (0.19283953291562936,-0.007103660450076793) Iteration energy 2 (0.19273081122044172,-0.007238794118073877) Iteration energy 3 (0.19277464609496756,-0.007181825742524156) Iteration energy 4 (0.19275699652342243,-0.007205825927666484) Iteration energy 5 (0.192764093624262,-0.007195722590973078) Iteration energy 6 (0.1927612439230436,-0.007199972841182289) Iteration energy 7 (0.19276238643177668,-0.007198186087524025) Iteration energy 8 (0.19276192912117673,-0.007198936719074067) Iteration energy 9 (0.1927621118494284,-0.007198621576244804) Iteration energy 10 (0.19276203897346583,-0.007198753801424734) value, zeta: 14 (0.14683347719931272,-0.005190937546250815) (-0.34487441675759073,0.0122017999405643) 1 XC-DFT energy 14 -0.8265853015435485 H-DFT energy 14 5.263374843475083 (5.263374890827979,0.) GW-PERT energy 14 5.411237571950003 Iteration energy 1 (0.16434145191068383,-0.0039776563643044716) Iteration energy 2 (0.16414558029156354,-0.004097741215379341) Iteration energy 3 (0.16421770069507952,-0.00405371550825033) Iteration energy 4 (0.16419114568010593,-0.004069859475923018) Iteration energy 5 (0.16420092326155786,-0.004063940112007738) Iteration energy 6 (0.16419732315899224,-0.004066110546489171) Iteration energy 7 (0.16419864870882608,-0.004065314738735504) Iteration energy 8 (0.1641981606464742,-0.004065606525597093) Iteration energy 9 (0.16419834034830746,-0.0040654995420401074) Iteration energy 10 (0.16419827418340036,-0.004065538767034013) value, zeta: 15 (0.14680621693072565,-0.0052752262087884805) (-0.3453253607006216,0.012908862960123793) 1 XC-DFT energy 15 -0.8265853016739972 H-DFT energy 15 5.263374847259217 (5.263374890827979,0.) GW-PERT energy 15 5.411227812236415 Iteration energy 1 (0.1643433230766248,-0.0040621669653633785) Iteration energy 2 (0.1641459710626059,-0.004183010264582343) Iteration energy 3 (0.16421883031893633,-0.004138765932020269) Iteration energy 4 (0.16419193207054764,-0.004154967757818234) Iteration energy 5 (0.16420186217670385,-0.004149035574355614) Iteration energy 6 (0.16419819630998214,-0.004151207556007841) Iteration energy 7 (0.16419954960187183,-0.004150412365752351) Iteration energy 8 (0.16419905002916482,-0.004150703481319684) Iteration energy 9 (0.16419923444501144,-0.0041505969109108115) Iteration energy 10 (0.16419916636961712,-0.004150635921746637) value, zeta: 16 (0.14691848968748775,-0.005119872631854108) (-0.34433522739659894,0.011694988017093965) 1 XC-DFT energy 16 -0.8265853016282303 H-DFT energy 16 5.26337484888803 (5.263374890827979,0.) GW-PERT energy 16 5.41179981262583 Iteration energy 1 (0.1643806940235445,-0.0039092239636207005) Iteration energy 2 (0.1641860794303,-0.0040287924652988305) Iteration energy 3 (0.16425755715753834,-0.00398493456440617) Iteration energy 4 (0.16423130472512323,-0.004001025045946266) Iteration energy 5 (0.16424094671890913,-0.003995122266690826) Iteration energy 6 (0.16423740540444143,-0.003997287755033843) Iteration energy 7 (0.16423870605848018,-0.003996493334898404) Iteration energy 8 (0.16423822835433843,-0.003996784772688389) Iteration energy 9 (0.16423840380541438,-0.003996677857241199) Iteration energy 10 (0.1642383393658023,-0.003996717079702908) value, zeta: 17 (-0.3358523267078703,0.0029843084866602865) (-0.32582220188078614,-0.04434451569021092) 1 XC-DFT energy 17 -0.6696558184284294 H-DFT energy 17 -0.17655865048358635 (-0.17655864839708282,0.) GW-PERT energy 17 7.093356662306679 Iteration energy 1 (-0.34396711015256215,0.0013139314655825074) Iteration energy 2 (-0.3439410921231769,0.0013547263076982285) Iteration energy 3 (-0.3439476370871577,0.001339734965119202) Iteration energy 4 (-0.3439462393421405,0.0013450855207486206) Iteration energy 5 (-0.34394642489788996,0.0013432251726353678) Iteration energy 6 (-0.34394646071506957,0.0013438562099691714) Iteration energy 7 (-0.3439464155844242,0.001343647350579083) Iteration energy 8 (-0.34394644163456134,0.0013437147293195034) Iteration energy 9 (-0.34394642939320563,0.0013436935967009594) Iteration energy 10 (-0.3439464345921349,0.0013437000107356656) value, zeta: 18 (-0.33436979879301953,0.0033975912737270048) (-0.32686335893832547,-0.03776803079803004) 1 XC-DFT energy 18 -0.6696558184551326 H-DFT energy 18 -0.1765586496329225 (-0.17655864839708282,0.) GW-PERT energy 18 7.108353511925193 Iteration energy 1 (-0.34287895517848666,0.0017032619374231783) Iteration energy 2 (-0.34284794710927413,0.0017485754590709501) Iteration energy 3 (-0.34285625929258057,0.001731914927533773) Iteration energy 4 (-0.34285424077184834,0.001737897231317384) Iteration energy 5 (-0.34285464105157065,0.0017357940256796794) Iteration energy 6 (-0.34285460424734593,0.0017365190879862352) Iteration energy 7 (-0.342854582945695,0.0017362738269975225) Iteration energy 8 (-0.3428546014884317,0.001736355222386854) Iteration energy 9 (-0.3428545914806671,0.001736328742191276) Iteration energy 10 (-0.3428545960717946,0.001736337172367028) value, zeta: 19 (-0.3343789700516213,0.0027389746886350153) (-0.32301851732706793,-0.036599684135850095) 1 XC-DFT energy 19 -0.6696556378820301 H-DFT energy 19 -0.17656109155127972 (-0.17656109395567413,0.) GW-PERT energy 19 7.1090845663941336 Iteration energy 1 (-0.34283007849525354,0.0012408255247013111) Iteration energy 2 (-0.3427972476317321,0.0012828503346028614) Iteration energy 3 (-0.3428062758728327,0.0012674198475659537) Iteration energy 4 (-0.3428039665551164,0.0012729502830738093) Iteration energy 5 (-0.3428044864376274,0.0012710095690829648) Iteration energy 6 (-0.34280440051763106,0.0012716776022743126) Iteration energy 7 (-0.3428043991837445,0.0012714518128885688) Iteration energy 8 (-0.3428044097260524,0.0012715267691438548) Iteration energy 9 (-0.3428044028708404,0.0012715023373290057) Iteration energy 10 (-0.3428044062411947,0.001271510147897087) value, zeta: 20 (-0.3354242246709652,0.0030671889534843177) (-0.3259913642286805,-0.04588370688981755) 1 XC-DFT energy 20 -0.6696556378776299 H-DFT energy 20 -0.1765610921393172 (-0.17656109395567413,0.) GW-PERT energy 20 7.097739353946989 Iteration energy 1 (-0.3436456722532364,0.0013325858750995456) Iteration energy 2 (-0.3436197833322637,0.001374846347234962) Iteration energy 3 (-0.3436261388786889,0.0013593216186912616) Iteration energy 4 (-0.34362485832898,0.0013648535260824685) Iteration energy 5 (-0.3436249858453408,0.0013629357761871103) Iteration energy 6 (-0.3436250473553897,0.0013635834255007473) Iteration energy 7 (-0.3436249916442751,0.0013633703829669663) Iteration energy 8 (-0.34362502182348154,0.0013634385366777801) Iteration energy 9 (-0.3436250080404885,0.001363417404699141) Iteration energy 10 (-0.3436250137926738,0.0013634237166957053) value, zeta: 21 (-0.33611062743738485,0.0027988119758137198) (-0.32494841810039904,-0.045688186565990746) 1 XC-DFT energy 21 -0.6696556379390806 H-DFT energy 21 -0.1765610896590573 (-0.17656109395567413,0.) GW-PERT energy 21 7.090872435872805 Iteration energy 1 (-0.34414788629464177,0.0011593301428159536) Iteration energy 2 (-0.34412250029255276,0.0011989287979646268) Iteration energy 3 (-0.3441288240031062,0.0011843801300974455) Iteration energy 4 (-0.34412750065969294,0.0011895639700342797) Iteration energy 5 (-0.34412766260264616,0.0011877669012761854) Iteration energy 6 (-0.3441277052874618,0.0011883739306800395) Iteration energy 7 (-0.34412765844459325,0.0011881741180705535) Iteration energy 8 (-0.3441276847817177,0.0011882381265176517) Iteration energy 9 (-0.3441276725721041,0.0011882182310217343) Iteration energy 10 (-0.3441276777067223,0.0011882241987834496) value, zeta: 22 (-0.33695147490331745,0.0026235776679429113) (-0.3249033125448363,-0.051927795592955996) 1 XC-DFT energy 22 -0.6696551880030623 H-DFT energy 22 -0.17656755742229077 (-0.17656755631257345,0.) GW-PERT energy 22 7.082211791384708 Iteration energy 1 (-0.3447745835259766,0.0009416363855182935) Iteration energy 2 (-0.34475281714480843,0.000979302474276661) Iteration energy 3 (-0.3447577942162276,0.0009654867436746789) Iteration energy 4 (-0.3447569676241859,0.0009703743711572399) Iteration energy 5 (-0.3447569497214524,0.0009687011683284508) Iteration energy 6 (-0.34475705580543026,0.0009692559562464453) Iteration energy 7 (-0.3447569873605789,0.0009690779973274971) Iteration energy 8 (-0.34475702074915304,0.0009691330213495164) Iteration energy 9 (-0.34475700636401435,0.0009691167398664102) Iteration energy 10 (-0.3447570121173411,0.0009691212878771699) value, zeta: 23 (-0.3474090815112212,-0.0030048644642129696) (-0.3438559369081602,-0.05806223967394509) 1 XC-DFT energy 23 -0.738597513819375 H-DFT energy 23 2.2113987104484614 (2.2113986623704576,0.) GW-PERT energy 23 8.909971148596144 Iteration energy 1 (-0.35440844489597834,-0.0031267859458962988) Iteration energy 2 (-0.3543816566725157,-0.0031058034022072717) Iteration energy 3 (-0.35438973581698896,-0.003114889980387364) Iteration energy 4 (-0.3543874752747997,-0.003111179684992707) Iteration energy 5 (-0.3543880332444295,-0.003112628421577196) Iteration energy 6 (-0.35438792953336284,-0.0031120834638685146) Iteration energy 7 (-0.354387931216418,-0.0031122816793128782) Iteration energy 8 (-0.3543879432750075,-0.0031122118832226237) Iteration energy 9 (-0.35438793458098444,-0.0031122356525735695) Iteration energy 10 (-0.35438793915461775,-0.0031122278505956585) value, zeta: 24 (-0.3454926881265711,-0.0017247642586447898) (-0.3472700229091139,-0.049623980522745664) 1 XC-DFT energy 24 -0.7385975137390192 H-DFT energy 24 2.2113987073613273 (2.2113986623704576,0.) GW-PERT energy 24 8.929426666366028 Iteration energy 1 (-0.3529904782060858,-0.002113935489588256) Iteration energy 2 (-0.352959576340395,-0.0020873539746964626) Iteration energy 3 (-0.35296907961194723,-0.002098546987888819) Iteration energy 4 (-0.3529663265740218,-0.0020940307131317587) Iteration energy 5 (-0.352967052609338,-0.0020957922625901015) Iteration energy 6 (-0.3529668931696889,-0.0020951247037478554) Iteration energy 7 (-0.35296691242298217,-0.0020953711868840486) Iteration energy 8 (-0.35296691941057395,-0.002095282401983367) Iteration energy 9 (-0.352966911939584,-0.002095313601243584) Iteration energy 10 (-0.3529669163495439,-0.002095302919324679) value, zeta: 25 (-0.34778406692919817,-0.0037299081028907694) (-0.3407794908063575,-0.05957916801734384) 1 XC-DFT energy 25 -0.7385975137839579 H-DFT energy 25 2.211398709287317 (2.2113986623704576,0.) GW-PERT energy 25 8.906392526739669 Iteration energy 1 (-0.3546702940082557,-0.0036785188598814217) Iteration energy 2 (-0.3546438055172967,-0.003659952064512126) Iteration energy 3 (-0.3546518284328004,-0.00366814059402) Iteration energy 4 (-0.35464956500420824,-0.003664766754584367) Iteration energy 5 (-0.354650134497588,-0.003666089165039868) Iteration energy 6 (-0.3546500219586938,-0.003665591461046197) Iteration energy 7 (-0.3546500288485487,-0.0036657721673724053) Iteration energy 8 (-0.354650038182307,-0.003665708762428596) Iteration energy 9 (-0.354650030813255,-0.003665730246437862) Iteration energy 10 (-0.3546500347756746,-0.00366572323998135) value, zeta: 26 (-0.39813237346039626,-0.010033694039044215) (-0.34353135665771656,-0.0933302327643061) 1 XC-DFT energy 26 -0.7965792524959168 H-DFT energy 26 4.9504082856646985 (4.950408268134492,0.) GW-PERT energy 26 9.64541981397638 Iteration energy 1 (-0.4063519802281782,-0.008951527556393966) Iteration energy 2 (-0.40631326856909944,-0.008935830000148096) Iteration energy 3 (-0.4063253623311542,-0.00894516087609061) Iteration energy 4 (-0.4063220189337697,-0.008940686493370605) Iteration energy 5 (-0.40632275715319977,-0.0089425908651573) Iteration energy 6 (-0.40632268415931155,-0.008941847585251982) Iteration energy 7 (-0.4063226368721184,-0.008942116560330525) Iteration energy 8 (-0.40632267994434346,-0.008942026463060797) Iteration energy 9 (-0.4063226559244611,-0.008942053967970827) Iteration energy 10 (-0.40632266708628356,-0.008942046638893954) value, zeta: 27 (-0.434423699258775,0.02148484193533698) (-0.572819602782938,-0.055301509009775554) 1 XC-DFT energy 27 -0.5943495349827251 H-DFT energy 27 -2.5210012342390145 (-2.52100121014534,0.) GW-PERT energy 27 13.740456811749533 Iteration energy 1 (-0.43224213308715387,0.013889837549440093) Iteration energy 2 (-0.4322906719669322,0.013799267741004123) Iteration energy 3 (-0.4322704694087549,0.013853055814708803) Iteration energy 4 (-0.43227768993770044,0.013821750679671146) Iteration energy 5 (-0.43227600317711057,0.013839635160107944) Iteration energy 6 (-0.4322756156559914,0.01382959811956741) Iteration energy 7 (-0.4322765726514722,0.013835132378356096) Iteration energy 8 (-0.43227563301972216,0.013832135831262554) Iteration energy 9 (-0.43227637538308733,0.013833727153281211) Iteration energy 10 (-0.4322758462650993,0.013832900072793669) value, zeta: 28 (-0.39405900317089754,-0.02532824660987862) (-0.2791877171071631,-0.10851815626503636) 1 XC-DFT energy 28 -0.7396537793876615 H-DFT energy 28 2.0860140358629624 (2.086013935718454,0.) GW-PERT energy 28 14.46323973803433 Iteration energy 1 (-0.40663046708401085,-0.022735152349648145) Iteration energy 2 (-0.40653962557044565,-0.02271469400770029) Iteration energy 3 (-0.4065638306666664,-0.022731057284453533) Iteration energy 4 (-0.4065586286521563,-0.022723508362468874) Iteration energy 5 (-0.4065592856429896,-0.02272630895153356) Iteration energy 6 (-0.4065594138615224,-0.022725415488205374) Iteration energy 7 (-0.4065592742446804,-0.02272566190429487) Iteration energy 8 (-0.4065593432145891,-0.022725605862579108) Iteration energy 9 (-0.4065593166538526,-0.022725614352901758) Iteration energy 10 (-0.40655932538576833,-0.022725614908696543) value, zeta: 29 (-0.3950588961482357,-0.02445521416149776) (-0.28404061006479053,-0.10969332849153818) 1 XC-DFT energy 29 -0.7396537795150564 H-DFT energy 29 2.086014040231119 (2.086014138459063,0.) GW-PERT energy 29 14.451494004742461 Iteration energy 1 (-0.4074901349204639,-0.02193366070035085) Iteration energy 2 (-0.4073995717261526,-0.021911605899318173) Iteration energy 3 (-0.40742392845959663,-0.021928642605603364) Iteration energy 4 (-0.40741866332652943,-0.021920760514674013) Iteration energy 5 (-0.40741931535711684,-0.021923712139971865) Iteration energy 6 (-0.4074194633083261,-0.021922759602868932) Iteration energy 7 (-0.40741930907469515,-0.02192302551498819) Iteration energy 8 (-0.4074193856876033,-0.021922964356029487) Iteration energy 9 (-0.40741935584251326,-0.021922973659845905) Iteration energy 10 (-0.40741936578783344,-0.021922974350316655) value, zeta: 30 (-0.4662846353077639,-0.04715535908211864) (-0.29981422155191173,-0.14521573334708862) 1 XC-DFT energy 30 -0.7753825590660082 H-DFT energy 30 3.7752618740087365 (3.7752620675069313,0.) GW-PERT energy 30 16.323868010711486 Iteration energy 1 (-0.4766156611544451,-0.037734333164589046) Iteration energy 2 (-0.4765492927137422,-0.03782151607695142) Iteration energy 3 (-0.4765826259402226,-0.03780351467565397) Iteration energy 4 (-0.4765695597204127,-0.03780443378495485) Iteration energy 5 (-0.47657380662708576,-0.03780600676272519) Iteration energy 6 (-0.4765726930534062,-0.037804905896278884) Iteration energy 7 (-0.4765728869117071,-0.037805411406247644) Iteration energy 8 (-0.4765728979029847,-0.037805224535391244) Iteration energy 9 (-0.47657286780339997,-0.03780528183367804) Iteration energy 10 (-0.4765728854524015,-0.03780526807501339) value, zeta: 31 (-0.46612695773089063,-0.04758623325535655) (-0.2992343094685601,-0.14629001418162363) 1 XC-DFT energy 31 -0.7753825567229851 H-DFT energy 31 3.7752618049992956 (3.775261662025714,0.) GW-PERT energy 31 16.324623175252565 Iteration energy 1 (-0.4765620855823684,-0.03809865518210286) Iteration energy 2 (-0.47649426602728057,-0.038186453491664496) Iteration energy 3 (-0.4765282103225774,-0.03816858779976676) Iteration energy 4 (-0.4765149677436749,-0.03816932894306854) Iteration energy 5 (-0.4765192389327225,-0.0381709987108416) Iteration energy 6 (-0.47651813560390865,-0.03816985983857304) Iteration energy 7 (-0.47651831894636015,-0.038170376546817535) Iteration energy 8 (-0.4765183355335597,-0.038170187700366974) Iteration energy 9 (-0.4765183031811336,-0.03817024470792454) Iteration energy 10 (-0.47651832154733753,-0.03817023142821652) value, zeta: 32 (-0.465140688716042,-0.04703489976061457) (-0.2989244357029341,-0.14370754832542468) 1 XC-DFT energy 32 -0.7753781133758924 H-DFT energy 32 3.775229684682949 (3.775229629009554,0.) GW-PERT energy 32 16.33659246021179 Iteration energy 1 (-0.4756918755191992,-0.03775137628520996) Iteration energy 2 (-0.475622546458901,-0.03783723931981565) Iteration energy 3 (-0.47565645023068426,-0.037820053543841964) Iteration energy 4 (-0.4756433720400279,-0.03782066589891494) Iteration energy 5 (-0.4756475672626158,-0.037822320042831724) Iteration energy 6 (-0.47564648280043537,-0.037821208025893255) Iteration energy 7 (-0.47564666649829296,-0.03782171050574239) Iteration energy 8 (-0.47564667973210606,-0.03782152670487057) Iteration energy 9 (-0.47564664962321185,-0.03782158258111771) Iteration energy 10 (-0.4756466669718122,-0.03782156927760449) QUASI-PARTICLES ENERGIES IN Ev, Spin: 1 1 State: 1DFT : -5.83560 GW-PERT : -5.53122 GW : -5.53468 HF-pert : -12.12638 State: 2DFT : -1.69356 GW-PERT : -1.96596 GW : -1.96449 HF-pert : -6.47993 State: 3DFT : -1.69356 GW-PERT : -1.96366 GW : -1.96222 HF-pert : -6.47993 State: 4DFT : -1.69355 GW-PERT : -1.98692 GW : -1.98525 HF-pert : -6.47993 State: 5DFT : -1.69355 GW-PERT : -1.97180 GW : -1.97026 HF-pert : -6.47993 State: 6DFT : -1.69355 GW-PERT : -1.97616 GW : -1.97453 HF-pert : -6.47993 State: 7DFT : -1.69354 GW-PERT : -1.99992 GW : -1.99801 HF-pert : -6.47992 State: 8DFT : 3.20443 GW-PERT : 2.71580 GW : 2.71860 HF-pert : 0.11083 State: 9DFT : 3.20443 GW-PERT : 2.71490 GW : 2.71772 HF-pert : 0.11083 State: 10DFT : 3.20443 GW-PERT : 2.72536 GW : 2.72801 HF-pert : 0.11083 State: 11DFT : 3.20444 GW-PERT : 2.71848 GW : 2.72125 HF-pert : 0.11084 State: 12DFT : 3.20444 GW-PERT : 2.71124 GW : 2.71412 HF-pert : 0.11084 State: 13DFT : 3.20444 GW-PERT : 2.73089 GW : 2.73350 HF-pert : 0.11084 State: 14DFT : 6.07889 GW-PERT : 5.41124 GW : 5.41653 HF-pert : 3.18250 State: 15DFT : 6.07889 GW-PERT : 5.41123 GW : 5.41654 HF-pert : 3.18250 State: 16DFT : 6.07889 GW-PERT : 5.41180 GW : 5.41707 HF-pert : 3.18250 State: 17DFT : 6.75583 GW-PERT : 7.09336 GW : 7.09235 HF-pert : 11.77198 State: 18DFT : 6.75583 GW-PERT : 7.10835 GW : 7.10720 HF-pert : 11.77198 State: 19DFT : 6.75583 GW-PERT : 7.10908 GW : 7.10789 HF-pert : 11.77198 State: 20DFT : 6.75583 GW-PERT : 7.09774 GW : 7.09672 HF-pert : 11.77198 State: 21DFT : 6.75583 GW-PERT : 7.09087 GW : 7.08988 HF-pert : 11.77198 State: 22DFT : 6.75583 GW-PERT : 7.08221 GW : 7.08132 HF-pert : 11.77198 State: 23DFT : 8.64344 GW-PERT : 8.90997 GW : 8.90910 HF-pert : 13.73080 State: 24DFT : 8.64344 GW-PERT : 8.92943 GW : 8.92844 HF-pert : 13.73080 State: 25DFT : 8.64344 GW-PERT : 8.90639 GW : 8.90554 HF-pert : 13.73080 State: 26DFT : 9.35741 GW-PERT : 9.64542 GW : 9.64427 HF-pert : 15.17258 State: 27DFT : 13.77167 GW-PERT : 13.74046 GW : 13.74146 HF-pert : 19.62287 State: 28DFT : 13.98536 GW-PERT : 14.46324 GW : 14.46022 HF-pert : 19.99174 State: 29DFT : 13.98536 GW-PERT : 14.45149 GW : 14.44852 HF-pert : 19.99174 State: 30DFT : 16.10896 GW-PERT : 16.32387 GW : 16.32348 HF-pert : 22.80759 State: 31DFT : 16.10896 GW-PERT : 16.32462 GW : 16.32423 HF-pert : 22.80759 State: 32DFT : 16.10901 GW-PERT : 16.33659 GW : 16.33610 HF-pert : 22.80760 IMAGINARY ENERGIES IN Ev: State: 1 GW (Im) : 0.25702 State: 2 GW (Im) : 0.00293 State: 3 GW (Im) : 0.00392 State: 4 GW (Im) : 0.00182 State: 5 GW (Im) : 0.00818 State: 6 GW (Im) : 0.01578 State: 7 GW (Im) : 0.02355 State: 8 GW (Im) : -0.10312 State: 9 GW (Im) : -0.10166 State: 10 GW (Im) : -0.09977 State: 11 GW (Im) : -0.09780 State: 12 GW (Im) : -0.09956 State: 13 GW (Im) : -0.09794 State: 14 GW (Im) : -0.05531 State: 15 GW (Im) : -0.05647 State: 16 GW (Im) : -0.05438 State: 17 GW (Im) : 0.01828 State: 18 GW (Im) : 0.02362 State: 19 GW (Im) : 0.01730 State: 20 GW (Im) : 0.01855 State: 21 GW (Im) : 0.01617 State: 22 GW (Im) : 0.01319 State: 23 GW (Im) : -0.04234 State: 24 GW (Im) : -0.02851 State: 25 GW (Im) : -0.04987 State: 26 GW (Im) : -0.12166 State: 27 GW (Im) : 0.18821 State: 28 GW (Im) : -0.30920 State: 29 GW (Im) : -0.29828 State: 30 GW (Im) : -0.51437 State: 31 GW (Im) : -0.51933 State: 32 GW (Im) : -0.51459 Stopping MPI environment