1 2 BerkeleyGW trunk revision 5439 3 4 SAPO Complex version Run on 26-Jun-2013 at 22:59:45 -0400 5 6-------------------------------------------------------------------------------- 7 Please cite the following papers when using results from BerkeleyGW: 8 9 Jack Deslippe, Georgy Samsonidze, David A. Strubbe, Manish Jain, Marvin L. 10 Cohen, and Steven G. Louie, "BerkeleyGW: A Massively Parallel Computer Package 11 for the Calculation of the Quasiparticle and Optical Properties of Materials 12 and Nanostructures," Comput. Phys. Commun. 183, 1269 (2012) 13 14 Mark S. Hybertsen and Steven G. Louie, "Electron correlation in semiconductors 15 and insulators: Band gaps and quasiparticle energies," Phys. Rev. B 34, 5390 16 (1986) 17 18 Michael Rohlfing and Steven G. Louie, "Electron-hole excitations and optical 19 spectra from first principles," Phys. Rev. B 62, 4927 (2000) 20-------------------------------------------------------------------------------- 21 22 Running MPI version (parallel) 23 24 Running with 64 MPI task(s) 25 26 Reading parameters from file sapo.inp 27 28 nsym = 12 nk = 75 ns = 1 nb = 26 ng = 346889 ngkmax = 43371 29 ng_l = 5421 ng_g = 346944 ngk_l = 678 ngk_g = 43392 30 FFTgrid = ( 80 80 128 ) nFFTgridpts = 819200 31 nbinp = 0 nbpw = 53 b2g = 0 nbaux = 0 nbtot = 53 32 33 Reading wavefunctions from file wfn.complex.pw 34 35 Generating plane waves 36 37 Generating completely random wavefunctions 38 39 Reading potential from file vsc.complex 40 41 Reading potential from file vkb.complex 42 43 Constructing and diagonalizing Hamiltonian 44 45 46 BLACS processor grid: 8 x 8; BLOCKSIZE = 32 47 48 Memory available: 1881.7 MB per MPI task, 16 MPI tasks per node 49 Memory required for execution: 85.3 MB per MPI task 50 51 ik = 1 is = 1 idiag = 1 dE(Ry) = 241.230620540223271 residual = 262.565760357133740 52 ik = 1 is = 1 idiag = 2 dE(Ry) = 53.989595913027870 residual = 70.870483130457643 53 ik = 1 is = 1 idiag = 3 dE(Ry) = 71.600106900856304 residual = 83.524253249574187 54 ik = 1 is = 1 idiag = 4 dE(Ry) = 48.002165656046813 residual = 55.644275384006853 55 ik = 1 is = 1 idiag = 5 dE(Ry) = 30.972080419109666 residual = 35.671345954061408 56 ik = 1 is = 1 idiag = 6 dE(Ry) = 18.608156639531728 residual = 21.436683899117892 57 ik = 1 is = 1 idiag = 7 dE(Ry) = 10.559592894973266 residual = 12.323968334840044 58 ik = 1 is = 1 idiag = 8 dE(Ry) = 6.258506022781504 residual = 9.100368753751416 59 ik = 1 is = 1 idiag = 9 dE(Ry) = 6.162384474365408 residual = 9.036251781321921 60 ik = 1 is = 1 idiag = 10 dE(Ry) = 3.463579655852059 residual = 5.711874729489004 61 ik = 1 is = 1 idiag = 11 dE(Ry) = 1.616331045572043 residual = 2.911515851791331 62 ik = 1 is = 1 idiag = 12 dE(Ry) = 0.804383634259045 residual = 3.371352132354785 63 ik = 1 is = 1 idiag = 13 dE(Ry) = 0.313469034895342 residual = 0.862806021716876 64 ik = 1 is = 1 idiag = 14 dE(Ry) = 0.011291090040154 residual = 0.121795041625674 65 ik = 1 is = 1 idiag = 15 dE(Ry) = 0.000200553719936 residual = 0.015238010857739 66 ik = 1 is = 1 idiag = 16 dE(Ry) = 0.000003036730786 residual = 0.001768676218662 67 ik = 1 is = 1 idiag = 17 dE(Ry) = 0.000000034979773 residual = 0.000187019820035 68 ik = 1 is = 1 idiag = 18 dE(Ry) = 0.000000000367632 residual = 0.000013817778914 69 ik = 1 is = 1 idiag = 19 dE(Ry) = 0.000000000001977 residual = 0.000000952835682 70 ik = 1 is = 1 idiag = 20 dE(Ry) = 0.000000000000071 residual = 0.000000070008516 71 ik = 2 is = 1 idiag = 1 dE(Ry) = 241.193162530109788 residual = 262.514983604727263 72 ik = 2 is = 1 idiag = 2 dE(Ry) = 54.112848603221835 residual = 70.820298545979341 73 ik = 2 is = 1 idiag = 3 dE(Ry) = 71.596030837072760 residual = 83.479135219596330 74 ik = 2 is = 1 idiag = 4 dE(Ry) = 47.935368019892493 residual = 55.580406674072933 75 ik = 2 is = 1 idiag = 5 dE(Ry) = 31.110776148527506 residual = 35.887024715385493 76 ik = 2 is = 1 idiag = 6 dE(Ry) = 18.589913788566740 residual = 21.556330016201649 77 ik = 2 is = 1 idiag = 7 dE(Ry) = 10.799172024696171 residual = 12.441150144899805 78 ik = 2 is = 1 idiag = 8 dE(Ry) = 6.652649340776295 residual = 10.070306398404385 79 ik = 2 is = 1 idiag = 9 dE(Ry) = 6.733367684603802 residual = 9.384150375289485 80 ik = 2 is = 1 idiag = 10 dE(Ry) = 3.549562173493788 residual = 5.500118422355611 81 ik = 2 is = 1 idiag = 11 dE(Ry) = 2.107163684642721 residual = 2.722044712050489 82 ik = 2 is = 1 idiag = 12 dE(Ry) = 0.759721402251495 residual = 3.604729444024110 83 ik = 2 is = 1 idiag = 13 dE(Ry) = 0.330880150109301 residual = 1.042861654756148 84 ik = 2 is = 1 idiag = 14 dE(Ry) = 0.016497236203132 residual = 0.146605720751183 85 ik = 2 is = 1 idiag = 15 dE(Ry) = 0.000278690933023 residual = 0.018089581926288 86 ik = 2 is = 1 idiag = 16 dE(Ry) = 0.000004156521369 residual = 0.001884268558770 87 ik = 2 is = 1 idiag = 17 dE(Ry) = 0.000000041760324 residual = 0.000195523963577 88 ik = 2 is = 1 idiag = 18 dE(Ry) = 0.000000000418888 residual = 0.000015654656667 89 ik = 2 is = 1 idiag = 19 dE(Ry) = 0.000000000002568 residual = 0.000001087841581 90 ik = 2 is = 1 idiag = 20 dE(Ry) = 0.000000000000075 residual = 0.000000080357335 91 ik = 3 is = 1 idiag = 1 dE(Ry) = 241.626724720706193 residual = 262.889796216177672 92 ik = 3 is = 1 idiag = 2 dE(Ry) = 54.157848145551839 residual = 71.081058420131143 93 ik = 3 is = 1 idiag = 3 dE(Ry) = 71.765892661952620 residual = 83.711055682050997 94 ik = 3 is = 1 idiag = 4 dE(Ry) = 47.970960432523796 residual = 55.608018632465686 95 ik = 3 is = 1 idiag = 5 dE(Ry) = 30.835561676997514 residual = 35.519114309710730 96 ik = 3 is = 1 idiag = 6 dE(Ry) = 18.555863766521099 residual = 21.404192838951385 97 ik = 3 is = 1 idiag = 7 dE(Ry) = 10.675747718513568 residual = 12.452621425130246 98 ik = 3 is = 1 idiag = 8 dE(Ry) = 6.105410354316759 residual = 8.856901266889631 99 ik = 3 is = 1 idiag = 9 dE(Ry) = 6.649892757183664 residual = 9.322177652479489 100 ik = 3 is = 1 idiag = 10 dE(Ry) = 3.448613073512959 residual = 5.584645687595313 101 ik = 3 is = 1 idiag = 11 dE(Ry) = 2.299597609613064 residual = 2.848790830640604 102 ik = 3 is = 1 idiag = 12 dE(Ry) = 0.786264626325284 residual = 3.409139812728202 103 ik = 3 is = 1 idiag = 13 dE(Ry) = 0.284367221514504 residual = 0.997076958797296 104 ik = 3 is = 1 idiag = 14 dE(Ry) = 0.013595076451192 residual = 0.144945832028277 105 ik = 3 is = 1 idiag = 15 dE(Ry) = 0.000277471672952 residual = 0.028071403040964 106 ik = 3 is = 1 idiag = 16 dE(Ry) = 0.000018250188227 residual = 0.003658971355263 107 ik = 3 is = 1 idiag = 17 dE(Ry) = 0.000000234770672 residual = 0.000436184988626 108 ik = 3 is = 1 idiag = 18 dE(Ry) = 0.000000002700039 residual = 0.000039569488282 109 ik = 3 is = 1 idiag = 19 dE(Ry) = 0.000000000018581 residual = 0.000002939804573 110 ik = 3 is = 1 idiag = 20 dE(Ry) = 0.000000000000072 residual = 0.000000224129594 111 ik = 3 is = 1 idiag = 21 dE(Ry) = 0.000000000000055 residual = 0.000000069133410 112 ik = 4 is = 1 idiag = 1 dE(Ry) = 241.527980182781562 residual = 262.897000692618519 113 ik = 4 is = 1 idiag = 2 dE(Ry) = 53.953337968970800 residual = 70.840649536656684 114 ik = 4 is = 1 idiag = 3 dE(Ry) = 72.019822833775493 residual = 83.913242889799122 115 ik = 4 is = 1 idiag = 4 dE(Ry) = 47.833798199010801 residual = 55.552657655241646 116 ik = 4 is = 1 idiag = 5 dE(Ry) = 31.074440656926555 residual = 35.670041607180892 117 ik = 4 is = 1 idiag = 6 dE(Ry) = 18.386569639571992 residual = 21.189727487027881 118 ik = 4 is = 1 idiag = 7 dE(Ry) = 10.670694890237019 residual = 12.410633169265175 119 ik = 4 is = 1 idiag = 8 dE(Ry) = 6.838572993964399 residual = 9.682216206755351 120 ik = 4 is = 1 idiag = 9 dE(Ry) = 6.276976031868302 residual = 9.009053376299144 121 ik = 4 is = 1 idiag = 10 dE(Ry) = 3.432294705022121 residual = 5.619784990168051 122 ik = 4 is = 1 idiag = 11 dE(Ry) = 1.819643905116068 residual = 2.767078895916227 123 ik = 4 is = 1 idiag = 12 dE(Ry) = 0.795058075008503 residual = 3.350376633318681 124 ik = 4 is = 1 idiag = 13 dE(Ry) = 0.291016562148783 residual = 0.959177257910078 125 ik = 4 is = 1 idiag = 14 dE(Ry) = 0.013568387481063 residual = 0.131413732164939 126 ik = 4 is = 1 idiag = 15 dE(Ry) = 0.000224051727810 residual = 0.015046151708212 127 ik = 4 is = 1 idiag = 16 dE(Ry) = 0.000003013826810 residual = 0.001690961981013 128 ik = 4 is = 1 idiag = 17 dE(Ry) = 0.000000033297910 residual = 0.000184957956552 129 ik = 4 is = 1 idiag = 18 dE(Ry) = 0.000000000353296 residual = 0.000013847271277 130 ik = 4 is = 1 idiag = 19 dE(Ry) = 0.000000000001967 residual = 0.000000989297007 131 ik = 4 is = 1 idiag = 20 dE(Ry) = 0.000000000000078 residual = 0.000000071879467 132 ik = 5 is = 1 idiag = 1 dE(Ry) = 241.187731927749326 residual = 262.407469214770231 133 ik = 5 is = 1 idiag = 2 dE(Ry) = 53.839302339057696 residual = 70.693109532011817 134 ik = 5 is = 1 idiag = 3 dE(Ry) = 71.764708501972365 residual = 83.711652708189291 135 ik = 5 is = 1 idiag = 4 dE(Ry) = 48.233827398095613 residual = 55.741940669971775 136 ik = 5 is = 1 idiag = 5 dE(Ry) = 30.776989481381122 residual = 35.510153999926281 137 ik = 5 is = 1 idiag = 6 dE(Ry) = 18.447294583117483 residual = 21.308308329504634 138 ik = 5 is = 1 idiag = 7 dE(Ry) = 10.623222300178082 residual = 12.449309200111099 139 ik = 5 is = 1 idiag = 8 dE(Ry) = 5.901791064222605 residual = 8.605246045303947 140 ik = 5 is = 1 idiag = 9 dE(Ry) = 6.758049362900991 residual = 9.222036399098549 141 ik = 5 is = 1 idiag = 10 dE(Ry) = 3.497250162620063 residual = 5.657388201455273 142 ik = 5 is = 1 idiag = 11 dE(Ry) = 1.642595013018717 residual = 2.864449708451649 143 ik = 5 is = 1 idiag = 12 dE(Ry) = 0.781875583811494 residual = 3.509315976673056 144 ik = 5 is = 1 idiag = 13 dE(Ry) = 0.293135942803416 residual = 0.906327089926514 145 ik = 5 is = 1 idiag = 14 dE(Ry) = 0.011326008849029 residual = 0.128322551425403 146 ik = 5 is = 1 idiag = 15 dE(Ry) = 0.000217314497093 residual = 0.016212044852814 147 ik = 5 is = 1 idiag = 16 dE(Ry) = 0.000003466314558 residual = 0.001827329756129 148 ik = 5 is = 1 idiag = 17 dE(Ry) = 0.000000037610142 residual = 0.000185725405521 149 ik = 5 is = 1 idiag = 18 dE(Ry) = 0.000000000364936 residual = 0.000014634274893 150 ik = 5 is = 1 idiag = 19 dE(Ry) = 0.000000000002175 residual = 0.000001074825662 151 ik = 5 is = 1 idiag = 20 dE(Ry) = 0.000000000000060 residual = 0.000000076200819 152 ik = 6 is = 1 idiag = 1 dE(Ry) = 241.362896652005304 residual = 262.729975624532528 153 ik = 6 is = 1 idiag = 2 dE(Ry) = 53.821861554260209 residual = 70.557755222130311 154 ik = 6 is = 1 idiag = 3 dE(Ry) = 71.731864725357667 residual = 83.427464470786219 155 ik = 6 is = 1 idiag = 4 dE(Ry) = 48.106827569530523 residual = 55.641640156335058 156 ik = 6 is = 1 idiag = 5 dE(Ry) = 30.614197699455644 residual = 35.384661407168110 157 ik = 6 is = 1 idiag = 6 dE(Ry) = 18.734757392327531 residual = 21.542937409654552 158 ik = 6 is = 1 idiag = 7 dE(Ry) = 10.744362971752205 residual = 12.602795292257596 159 ik = 6 is = 1 idiag = 8 dE(Ry) = 6.007965021460611 residual = 8.796825469582108 160 ik = 6 is = 1 idiag = 9 dE(Ry) = 6.387572599808782 residual = 8.962688236266208 161 ik = 6 is = 1 idiag = 10 dE(Ry) = 3.433208827871838 residual = 5.561334703475531 162 ik = 6 is = 1 idiag = 11 dE(Ry) = 1.464710506347819 residual = 2.701497871933214 163 ik = 6 is = 1 idiag = 12 dE(Ry) = 0.773612349259252 residual = 3.503655298291901 164 ik = 6 is = 1 idiag = 13 dE(Ry) = 0.280016690318063 residual = 0.939828131102661 165 ik = 6 is = 1 idiag = 14 dE(Ry) = 0.013134317256709 residual = 0.143318612573759 166 ik = 6 is = 1 idiag = 15 dE(Ry) = 0.000279767602981 residual = 0.018857781251548 167 ik = 6 is = 1 idiag = 16 dE(Ry) = 0.000004645187667 residual = 0.002150326746924 168 ik = 6 is = 1 idiag = 17 dE(Ry) = 0.000000053162927 residual = 0.000213131812719 169 ik = 6 is = 1 idiag = 18 dE(Ry) = 0.000000000495591 residual = 0.000016663008774 170 ik = 6 is = 1 idiag = 19 dE(Ry) = 0.000000000002784 residual = 0.000001077459445 171 ik = 6 is = 1 idiag = 20 dE(Ry) = 0.000000000000057 residual = 0.000000078540411 172 ik = 7 is = 1 idiag = 1 dE(Ry) = 241.308488489292131 residual = 262.568106079650136 173 ik = 7 is = 1 idiag = 2 dE(Ry) = 53.947617626226560 residual = 70.778970674635659 174 ik = 7 is = 1 idiag = 3 dE(Ry) = 71.671115682557087 residual = 83.503695535798585 175 ik = 7 is = 1 idiag = 4 dE(Ry) = 48.082755884197425 residual = 55.830915875206379 176 ik = 7 is = 1 idiag = 5 dE(Ry) = 30.726994507488939 residual = 35.442210265564178 177 ik = 7 is = 1 idiag = 6 dE(Ry) = 18.574303539355299 residual = 21.386630458659393 178 ik = 7 is = 1 idiag = 7 dE(Ry) = 10.498293339054332 residual = 12.359623952100836 179 ik = 7 is = 1 idiag = 8 dE(Ry) = 6.070678897281494 residual = 8.905030094390449 180 ik = 7 is = 1 idiag = 9 dE(Ry) = 6.508889642575049 residual = 9.059283897399293 181 ik = 7 is = 1 idiag = 10 dE(Ry) = 3.407417200727443 residual = 5.575432777182969 182 ik = 7 is = 1 idiag = 11 dE(Ry) = 1.608882917828758 residual = 2.604269446004562 183 ik = 7 is = 1 idiag = 12 dE(Ry) = 0.790812513853336 residual = 3.555445492810402 184 ik = 7 is = 1 idiag = 13 dE(Ry) = 0.266660334343395 residual = 0.979866333622424 185 ik = 7 is = 1 idiag = 14 dE(Ry) = 0.012120142883198 residual = 0.139693464479852 186 ik = 7 is = 1 idiag = 15 dE(Ry) = 0.000281773656979 residual = 0.019380914534936 187 ik = 7 is = 1 idiag = 16 dE(Ry) = 0.000004944181901 residual = 0.002135252628030 188 ik = 7 is = 1 idiag = 17 dE(Ry) = 0.000000053520411 residual = 0.000231737066507 189 ik = 7 is = 1 idiag = 18 dE(Ry) = 0.000000000562097 residual = 0.000017711727277 190 ik = 7 is = 1 idiag = 19 dE(Ry) = 0.000000000003222 residual = 0.000001277612800 191 ik = 7 is = 1 idiag = 20 dE(Ry) = 0.000000000000073 residual = 0.000000092323328 192 ik = 8 is = 1 idiag = 1 dE(Ry) = 241.726167548224083 residual = 262.841543368305906 193 ik = 8 is = 1 idiag = 2 dE(Ry) = 53.867015535543118 residual = 70.750590230376204 194 ik = 8 is = 1 idiag = 3 dE(Ry) = 71.778050361913671 residual = 83.753343986959365 195 ik = 8 is = 1 idiag = 4 dE(Ry) = 48.238320286585520 residual = 55.847486050667733 196 ik = 8 is = 1 idiag = 5 dE(Ry) = 30.773997532684234 residual = 35.515183272654689 197 ik = 8 is = 1 idiag = 6 dE(Ry) = 18.754303635640301 residual = 21.529132170448634 198 ik = 8 is = 1 idiag = 7 dE(Ry) = 10.592010093830240 residual = 12.457687890588678 199 ik = 8 is = 1 idiag = 8 dE(Ry) = 5.756992233156478 residual = 8.701989094766009 200 ik = 8 is = 1 idiag = 9 dE(Ry) = 6.748132004013615 residual = 9.144012599570697 201 ik = 8 is = 1 idiag = 10 dE(Ry) = 3.476250910763488 residual = 5.554471450594410 202 ik = 8 is = 1 idiag = 11 dE(Ry) = 1.655489550351182 residual = 2.714684674429270 203 ik = 8 is = 1 idiag = 12 dE(Ry) = 0.797354759768239 residual = 3.419564740419221 204 ik = 8 is = 1 idiag = 13 dE(Ry) = 0.250425060062865 residual = 0.883840162323202 205 ik = 8 is = 1 idiag = 14 dE(Ry) = 0.010506131661910 residual = 0.119701878490350 206 ik = 8 is = 1 idiag = 15 dE(Ry) = 0.000202103328365 residual = 0.015554932348651 207 ik = 8 is = 1 idiag = 16 dE(Ry) = 0.000003126862521 residual = 0.001780818720098 208 ik = 8 is = 1 idiag = 17 dE(Ry) = 0.000000034980299 residual = 0.000179672963651 209 ik = 8 is = 1 idiag = 18 dE(Ry) = 0.000000000342750 residual = 0.000013292312259 210 ik = 8 is = 1 idiag = 19 dE(Ry) = 0.000000000001812 residual = 0.000000942661678 211 ik = 8 is = 1 idiag = 20 dE(Ry) = 0.000000000000057 residual = 0.000000073644370 212 ik = 9 is = 1 idiag = 1 dE(Ry) = 241.506359944701813 residual = 262.698578770982010 213 ik = 9 is = 1 idiag = 2 dE(Ry) = 54.130858052200779 residual = 70.999332279260386 214 ik = 9 is = 1 idiag = 3 dE(Ry) = 71.724608025604368 residual = 83.560859295816968 215 ik = 9 is = 1 idiag = 4 dE(Ry) = 48.060479087056152 residual = 55.820698363249029 216 ik = 9 is = 1 idiag = 5 dE(Ry) = 30.792008492305328 residual = 35.439448016127557 217 ik = 9 is = 1 idiag = 6 dE(Ry) = 18.480932261691304 residual = 21.485031277495928 218 ik = 9 is = 1 idiag = 7 dE(Ry) = 10.909811954003393 residual = 12.688425369611020 219 ik = 9 is = 1 idiag = 8 dE(Ry) = 6.732058637664315 residual = 9.932172608111363 220 ik = 9 is = 1 idiag = 9 dE(Ry) = 6.744235801013808 residual = 9.289702925207539 221 ik = 9 is = 1 idiag = 10 dE(Ry) = 3.534210029146124 residual = 5.507192506138332 222 ik = 9 is = 1 idiag = 11 dE(Ry) = 1.821068624971674 residual = 2.640426607656897 223 ik = 9 is = 1 idiag = 12 dE(Ry) = 0.792415032009883 residual = 3.399038086111053 224 ik = 9 is = 1 idiag = 13 dE(Ry) = 0.270214209822044 residual = 0.883443369872292 225 ik = 9 is = 1 idiag = 14 dE(Ry) = 0.010322852978270 residual = 0.124443907294237 226 ik = 9 is = 1 idiag = 15 dE(Ry) = 0.000230131359499 residual = 0.017236696001779 227 ik = 9 is = 1 idiag = 16 dE(Ry) = 0.000003979741880 residual = 0.001940939644757 228 ik = 9 is = 1 idiag = 17 dE(Ry) = 0.000000042082421 residual = 0.000198927708818 229 ik = 9 is = 1 idiag = 18 dE(Ry) = 0.000000000430062 residual = 0.000016341868473 230 ik = 9 is = 1 idiag = 19 dE(Ry) = 0.000000000002779 residual = 0.000001108383939 231 ik = 9 is = 1 idiag = 20 dE(Ry) = 0.000000000000060 residual = 0.000000079333194 232 ik = 10 is = 1 idiag = 1 dE(Ry) = 241.579432973237772 residual = 262.753092719621918 233 ik = 10 is = 1 idiag = 2 dE(Ry) = 53.954777978450835 residual = 70.751585126979251 234 ik = 10 is = 1 idiag = 3 dE(Ry) = 71.706603939616457 residual = 83.561241167731453 235 ik = 10 is = 1 idiag = 4 dE(Ry) = 48.012660986531259 residual = 55.599639289526309 236 ik = 10 is = 1 idiag = 5 dE(Ry) = 30.686908706768364 residual = 35.395258493335767 237 ik = 10 is = 1 idiag = 6 dE(Ry) = 18.915076484849255 residual = 21.616383682442400 238 ik = 10 is = 1 idiag = 7 dE(Ry) = 10.614291389076289 residual = 12.393208328288351 239 ik = 10 is = 1 idiag = 8 dE(Ry) = 5.950809271644305 residual = 8.227585236505556 240 ik = 10 is = 1 idiag = 9 dE(Ry) = 6.705359714157856 residual = 9.216206094326848 241 ik = 10 is = 1 idiag = 10 dE(Ry) = 3.597734143246556 residual = 5.586088503367570 242 ik = 10 is = 1 idiag = 11 dE(Ry) = 1.808227206720356 residual = 2.879012777327674 243 ik = 10 is = 1 idiag = 12 dE(Ry) = 0.801292577800351 residual = 3.451640086998241 244 ik = 10 is = 1 idiag = 13 dE(Ry) = 0.292722771571990 residual = 0.787360098167531 245 ik = 10 is = 1 idiag = 14 dE(Ry) = 0.009096206579490 residual = 0.117278088702051 246 ik = 10 is = 1 idiag = 15 dE(Ry) = 0.000187219146824 residual = 0.015601692058550 247 ik = 10 is = 1 idiag = 16 dE(Ry) = 0.000003266234837 residual = 0.001764887881176 248 ik = 10 is = 1 idiag = 17 dE(Ry) = 0.000000036956311 residual = 0.000181505254391 249 ik = 10 is = 1 idiag = 18 dE(Ry) = 0.000000000340849 residual = 0.000013457889731 250 ik = 10 is = 1 idiag = 19 dE(Ry) = 0.000000000001794 residual = 0.000000941805968 251 ik = 10 is = 1 idiag = 20 dE(Ry) = 0.000000000000059 residual = 0.000000066776364 252 ik = 11 is = 1 idiag = 1 dE(Ry) = 241.745589256694956 residual = 263.108327622068259 253 ik = 11 is = 1 idiag = 2 dE(Ry) = 54.053589740358518 residual = 70.924605939817880 254 ik = 11 is = 1 idiag = 3 dE(Ry) = 71.914534214035370 residual = 83.644508425451221 255 ik = 11 is = 1 idiag = 4 dE(Ry) = 47.975685672384614 residual = 55.499051813185083 256 ik = 11 is = 1 idiag = 5 dE(Ry) = 30.942091647480453 residual = 35.539832357820060 257 ik = 11 is = 1 idiag = 6 dE(Ry) = 18.468296295194726 residual = 21.369332957531128 258 ik = 11 is = 1 idiag = 7 dE(Ry) = 10.743438071098137 residual = 12.549291462868450 259 ik = 11 is = 1 idiag = 8 dE(Ry) = 6.357391969259047 residual = 9.497702839592222 260 ik = 11 is = 1 idiag = 9 dE(Ry) = 6.553028556440402 residual = 9.091893843694944 261 ik = 11 is = 1 idiag = 10 dE(Ry) = 3.497632272110627 residual = 5.387928861220148 262 ik = 11 is = 1 idiag = 11 dE(Ry) = 2.021748416254083 residual = 2.741367400481487 263 ik = 11 is = 1 idiag = 12 dE(Ry) = 0.802480652320151 residual = 3.358902717777133 264 ik = 11 is = 1 idiag = 13 dE(Ry) = 0.270954875127012 residual = 0.925476388121652 265 ik = 11 is = 1 idiag = 14 dE(Ry) = 0.013514598002905 residual = 0.148327826880578 266 ik = 11 is = 1 idiag = 15 dE(Ry) = 0.000323509457415 residual = 0.019104431200191 267 ik = 11 is = 1 idiag = 16 dE(Ry) = 0.000004998045484 residual = 0.002112201190185 268 ik = 11 is = 1 idiag = 17 dE(Ry) = 0.000000053775162 residual = 0.000217655244023 269 ik = 11 is = 1 idiag = 18 dE(Ry) = 0.000000000539680 residual = 0.000017485415303 270 ik = 11 is = 1 idiag = 19 dE(Ry) = 0.000000000003192 residual = 0.000001209541352 271 ik = 11 is = 1 idiag = 20 dE(Ry) = 0.000000000000067 residual = 0.000000087603666 272 ik = 12 is = 1 idiag = 1 dE(Ry) = 241.267747382833505 residual = 262.554933055600031 273 ik = 12 is = 1 idiag = 2 dE(Ry) = 54.034414899855847 residual = 70.784196198043460 274 ik = 12 is = 1 idiag = 3 dE(Ry) = 71.863908138939735 residual = 83.573453334272529 275 ik = 12 is = 1 idiag = 4 dE(Ry) = 47.922118408341120 residual = 55.566364824517400 276 ik = 12 is = 1 idiag = 5 dE(Ry) = 30.806688805068958 residual = 35.542027975176566 277 ik = 12 is = 1 idiag = 6 dE(Ry) = 18.514869361051279 residual = 21.414317483078381 278 ik = 12 is = 1 idiag = 7 dE(Ry) = 10.611509137294739 residual = 12.479242004592342 279 ik = 12 is = 1 idiag = 8 dE(Ry) = 6.393178392277419 residual = 9.721480881074207 280 ik = 12 is = 1 idiag = 9 dE(Ry) = 6.829180499558696 residual = 9.232672904224275 281 ik = 12 is = 1 idiag = 10 dE(Ry) = 3.426796769991304 residual = 5.598775257472980 282 ik = 12 is = 1 idiag = 11 dE(Ry) = 1.571376947929905 residual = 2.726739775958919 283 ik = 12 is = 1 idiag = 12 dE(Ry) = 0.804656585052069 residual = 3.399321230513736 284 ik = 12 is = 1 idiag = 13 dE(Ry) = 0.290884529960091 residual = 1.032335929511166 285 ik = 12 is = 1 idiag = 14 dE(Ry) = 0.012890195802616 residual = 0.146259482621675 286 ik = 12 is = 1 idiag = 15 dE(Ry) = 0.000289353327508 residual = 0.018197779795419 287 ik = 12 is = 1 idiag = 16 dE(Ry) = 0.000004344612183 residual = 0.002000731120845 288 ik = 12 is = 1 idiag = 17 dE(Ry) = 0.000000047312713 residual = 0.000224641969292 289 ik = 12 is = 1 idiag = 18 dE(Ry) = 0.000000000535571 residual = 0.000017774682230 290 ik = 12 is = 1 idiag = 19 dE(Ry) = 0.000000000003057 residual = 0.000001181107033 291 ik = 12 is = 1 idiag = 20 dE(Ry) = 0.000000000000056 residual = 0.000000091472346 292 ik = 13 is = 1 idiag = 1 dE(Ry) = 241.010695750902613 residual = 262.337033420718114 293 ik = 13 is = 1 idiag = 2 dE(Ry) = 53.900157291183149 residual = 70.690930902567260 294 ik = 13 is = 1 idiag = 3 dE(Ry) = 71.945855089537076 residual = 83.746460474507089 295 ik = 13 is = 1 idiag = 4 dE(Ry) = 47.988879172228494 residual = 55.494046117765954 296 ik = 13 is = 1 idiag = 5 dE(Ry) = 30.848825849676757 residual = 35.567487074712339 297 ik = 13 is = 1 idiag = 6 dE(Ry) = 18.845340374431178 residual = 21.623177203077574 298 ik = 13 is = 1 idiag = 7 dE(Ry) = 10.615798429063487 residual = 12.345482781657173 299 ik = 13 is = 1 idiag = 8 dE(Ry) = 6.094176393636104 residual = 8.832169759157722 300 ik = 13 is = 1 idiag = 9 dE(Ry) = 6.744053576380449 residual = 9.283963488744481 301 ik = 13 is = 1 idiag = 10 dE(Ry) = 3.498382468107653 residual = 5.561157892087715 302 ik = 13 is = 1 idiag = 11 dE(Ry) = 1.433068868336718 residual = 2.794762318592783 303 ik = 13 is = 1 idiag = 12 dE(Ry) = 0.810946708846595 residual = 3.643253170846331 304 ik = 13 is = 1 idiag = 13 dE(Ry) = 0.300163532878965 residual = 1.027773015046630 305 ik = 13 is = 1 idiag = 14 dE(Ry) = 0.014701470133245 residual = 0.172353793518626 306 ik = 13 is = 1 idiag = 15 dE(Ry) = 0.000390972530235 residual = 0.020767877508584 307 ik = 13 is = 1 idiag = 16 dE(Ry) = 0.000005523394379 residual = 0.002181695658271 308 ik = 13 is = 1 idiag = 17 dE(Ry) = 0.000000054350085 residual = 0.000213696669952 309 ik = 13 is = 1 idiag = 18 dE(Ry) = 0.000000000493025 residual = 0.000016614503799 310 ik = 13 is = 1 idiag = 19 dE(Ry) = 0.000000000002785 residual = 0.000001152087296 311 ik = 13 is = 1 idiag = 20 dE(Ry) = 0.000000000000075 residual = 0.000000085647053 312 ik = 14 is = 1 idiag = 1 dE(Ry) = 241.153195935115150 residual = 262.389549466125004 313 ik = 14 is = 1 idiag = 2 dE(Ry) = 53.551914254376612 residual = 70.510816135015332 314 ik = 14 is = 1 idiag = 3 dE(Ry) = 71.778111675479835 residual = 83.570161064998459 315 ik = 14 is = 1 idiag = 4 dE(Ry) = 47.835638404515294 residual = 55.354772182884410 316 ik = 14 is = 1 idiag = 5 dE(Ry) = 30.753058011013280 residual = 35.494459134078234 317 ik = 14 is = 1 idiag = 6 dE(Ry) = 18.602605741371676 residual = 21.462648587572801 318 ik = 14 is = 1 idiag = 7 dE(Ry) = 10.638331491176499 residual = 12.487207612968483 319 ik = 14 is = 1 idiag = 8 dE(Ry) = 6.599947822058551 residual = 9.428587160824263 320 ik = 14 is = 1 idiag = 9 dE(Ry) = 6.431228622624691 residual = 9.187603431480662 321 ik = 14 is = 1 idiag = 10 dE(Ry) = 3.501832134105967 residual = 5.568011914776471 322 ik = 14 is = 1 idiag = 11 dE(Ry) = 1.755607946627217 residual = 2.756187605842597 323 ik = 14 is = 1 idiag = 12 dE(Ry) = 0.832431154433785 residual = 3.361148666101677 324 ik = 14 is = 1 idiag = 13 dE(Ry) = 0.303846162641513 residual = 0.955888183018338 325 ik = 14 is = 1 idiag = 14 dE(Ry) = 0.014082473769324 residual = 0.149086960282431 326 ik = 14 is = 1 idiag = 15 dE(Ry) = 0.000307275733580 residual = 0.018635808397574 327 ik = 14 is = 1 idiag = 16 dE(Ry) = 0.000004468134224 residual = 0.001989516135539 328 ik = 14 is = 1 idiag = 17 dE(Ry) = 0.000000043874788 residual = 0.000194007017575 329 ik = 14 is = 1 idiag = 18 dE(Ry) = 0.000000000394870 residual = 0.000015271613525 330 ik = 14 is = 1 idiag = 19 dE(Ry) = 0.000000000002377 residual = 0.000001080637178 331 ik = 14 is = 1 idiag = 20 dE(Ry) = 0.000000000000069 residual = 0.000000080095431 332 ik = 15 is = 1 idiag = 1 dE(Ry) = 241.235615076476392 residual = 262.494445192544788 333 ik = 15 is = 1 idiag = 2 dE(Ry) = 53.884651833347505 residual = 70.868406562728239 334 ik = 15 is = 1 idiag = 3 dE(Ry) = 71.721122922776686 residual = 83.733433401450029 335 ik = 15 is = 1 idiag = 4 dE(Ry) = 47.939075296606319 residual = 55.647675065887512 336 ik = 15 is = 1 idiag = 5 dE(Ry) = 30.800173500702456 residual = 35.600842203371108 337 ik = 15 is = 1 idiag = 6 dE(Ry) = 18.751951151954945 residual = 21.563133854157684 338 ik = 15 is = 1 idiag = 7 dE(Ry) = 10.471469789406537 residual = 12.315398686426738 339 ik = 15 is = 1 idiag = 8 dE(Ry) = 5.872386814575163 residual = 8.218730948146469 340 ik = 15 is = 1 idiag = 9 dE(Ry) = 6.475595917695943 residual = 9.141245629830822 341 ik = 15 is = 1 idiag = 10 dE(Ry) = 3.466332760750135 residual = 5.597682114456705 342 ik = 15 is = 1 idiag = 11 dE(Ry) = 2.100948285266290 residual = 3.013452703492824 343 ik = 15 is = 1 idiag = 12 dE(Ry) = 0.793002483764130 residual = 3.348457751307738 344 ik = 15 is = 1 idiag = 13 dE(Ry) = 0.295759601688650 residual = 0.912024608614974 345 ik = 15 is = 1 idiag = 14 dE(Ry) = 0.012752908909740 residual = 0.137077588853705 346 ik = 15 is = 1 idiag = 15 dE(Ry) = 0.000243524614699 residual = 0.017179609335257 347 ik = 15 is = 1 idiag = 16 dE(Ry) = 0.000003978703010 residual = 0.001894832884201 348 ik = 15 is = 1 idiag = 17 dE(Ry) = 0.000000043284601 residual = 0.000183909308181 349 ik = 15 is = 1 idiag = 18 dE(Ry) = 0.000000000367577 residual = 0.000013391018102 350 ik = 15 is = 1 idiag = 19 dE(Ry) = 0.000000000001988 residual = 0.000000959415960 351 ik = 15 is = 1 idiag = 20 dE(Ry) = 0.000000000000056 residual = 0.000000072476725 352 ik = 16 is = 1 idiag = 1 dE(Ry) = 241.425891116774835 residual = 262.657034179995321 353 ik = 16 is = 1 idiag = 2 dE(Ry) = 54.120506434649656 residual = 70.950403104185298 354 ik = 16 is = 1 idiag = 3 dE(Ry) = 72.300684598598821 residual = 83.978731292746900 355 ik = 16 is = 1 idiag = 4 dE(Ry) = 47.996649847037318 residual = 55.680464293517460 356 ik = 16 is = 1 idiag = 5 dE(Ry) = 30.625375786865661 residual = 35.443818420873022 357 ik = 16 is = 1 idiag = 6 dE(Ry) = 18.698838319507544 residual = 21.446760852642598 358 ik = 16 is = 1 idiag = 7 dE(Ry) = 10.696305651365771 residual = 12.288733797585721 359 ik = 16 is = 1 idiag = 8 dE(Ry) = 6.090611860125531 residual = 8.903325672070000 360 ik = 16 is = 1 idiag = 9 dE(Ry) = 6.811012644055903 residual = 9.284635977114432 361 ik = 16 is = 1 idiag = 10 dE(Ry) = 3.488198786337021 residual = 5.584095706942310 362 ik = 16 is = 1 idiag = 11 dE(Ry) = 1.631547958958957 residual = 2.800238661205924 363 ik = 16 is = 1 idiag = 12 dE(Ry) = 0.819109923933779 residual = 3.379353644705541 364 ik = 16 is = 1 idiag = 13 dE(Ry) = 0.266604611470573 residual = 0.904557216956046 365 ik = 16 is = 1 idiag = 14 dE(Ry) = 0.011853371222653 residual = 0.137396383560070 366 ik = 16 is = 1 idiag = 15 dE(Ry) = 0.000252605986491 residual = 0.015597878022284 367 ik = 16 is = 1 idiag = 16 dE(Ry) = 0.000003220955753 residual = 0.001821043208414 368 ik = 16 is = 1 idiag = 17 dE(Ry) = 0.000000038571963 residual = 0.000179963146422 369 ik = 16 is = 1 idiag = 18 dE(Ry) = 0.000000000330307 residual = 0.000014114459673 370 ik = 16 is = 1 idiag = 19 dE(Ry) = 0.000000000001979 residual = 0.000000985556519 371 ik = 16 is = 1 idiag = 20 dE(Ry) = 0.000000000000043 residual = 0.000000076077200 372 ik = 17 is = 1 idiag = 1 dE(Ry) = 241.261631018773926 residual = 262.620460051063105 373 ik = 17 is = 1 idiag = 2 dE(Ry) = 53.878437091980175 residual = 70.662159645961168 374 ik = 17 is = 1 idiag = 3 dE(Ry) = 71.355400769977763 residual = 83.254171399903015 375 ik = 17 is = 1 idiag = 4 dE(Ry) = 48.194018711757465 residual = 55.754609504651491 376 ik = 17 is = 1 idiag = 5 dE(Ry) = 30.653565651469307 residual = 35.476722948026840 377 ik = 17 is = 1 idiag = 6 dE(Ry) = 18.481759704134099 residual = 21.421939087925089 378 ik = 17 is = 1 idiag = 7 dE(Ry) = 10.751144203322761 residual = 12.482005634670873 379 ik = 17 is = 1 idiag = 8 dE(Ry) = 6.391208616640860 residual = 9.338096819583745 380 ik = 17 is = 1 idiag = 9 dE(Ry) = 6.526463998787145 residual = 9.186509459730127 381 ik = 17 is = 1 idiag = 10 dE(Ry) = 3.526621417004669 residual = 5.469017537857021 382 ik = 17 is = 1 idiag = 11 dE(Ry) = 1.737708121241113 residual = 2.782728863384476 383 ik = 17 is = 1 idiag = 12 dE(Ry) = 0.823613563101465 residual = 3.402420693636638 384 ik = 17 is = 1 idiag = 13 dE(Ry) = 0.318081722066085 residual = 0.926274576769588 385 ik = 17 is = 1 idiag = 14 dE(Ry) = 0.011478822869884 residual = 0.131989232647545 386 ik = 17 is = 1 idiag = 15 dE(Ry) = 0.000237878230701 residual = 0.017247098768972 387 ik = 17 is = 1 idiag = 16 dE(Ry) = 0.000004033717032 residual = 0.002015321456831 388 ik = 17 is = 1 idiag = 17 dE(Ry) = 0.000000044977128 residual = 0.000192612289753 389 ik = 17 is = 1 idiag = 18 dE(Ry) = 0.000000000390830 residual = 0.000014305079435 390 ik = 17 is = 1 idiag = 19 dE(Ry) = 0.000000000002116 residual = 0.000000957116318 391 ik = 17 is = 1 idiag = 20 dE(Ry) = 0.000000000000068 residual = 0.000000069919508 392 ik = 18 is = 1 idiag = 1 dE(Ry) = 241.539022753403032 residual = 262.667148029797090 393 ik = 18 is = 1 idiag = 2 dE(Ry) = 53.674549011932157 residual = 70.727327553365285 394 ik = 18 is = 1 idiag = 3 dE(Ry) = 71.562952190396885 residual = 83.366236400129210 395 ik = 18 is = 1 idiag = 4 dE(Ry) = 48.269068833214874 residual = 55.945735968679557 396 ik = 18 is = 1 idiag = 5 dE(Ry) = 31.024187239594241 residual = 35.677634385928897 397 ik = 18 is = 1 idiag = 6 dE(Ry) = 18.620251630393831 residual = 21.471206184290835 398 ik = 18 is = 1 idiag = 7 dE(Ry) = 10.658814805833146 residual = 12.413140118127398 399 ik = 18 is = 1 idiag = 8 dE(Ry) = 6.326259178757116 residual = 9.129023084002382 400 ik = 18 is = 1 idiag = 9 dE(Ry) = 6.180467735210897 residual = 8.928130765202729 401 ik = 18 is = 1 idiag = 10 dE(Ry) = 3.489285984631777 residual = 5.556726862334742 402 ik = 18 is = 1 idiag = 11 dE(Ry) = 1.704731765550501 residual = 3.160953198249212 403 ik = 18 is = 1 idiag = 12 dE(Ry) = 0.834029385494695 residual = 3.251788028557772 404 ik = 18 is = 1 idiag = 13 dE(Ry) = 0.256646272900868 residual = 0.816450509016211 405 ik = 18 is = 1 idiag = 14 dE(Ry) = 0.009704331883854 residual = 0.127856928220728 406 ik = 18 is = 1 idiag = 15 dE(Ry) = 0.000224124723263 residual = 0.015912122022825 407 ik = 18 is = 1 idiag = 16 dE(Ry) = 0.000003389496683 residual = 0.001828456124278 408 ik = 18 is = 1 idiag = 17 dE(Ry) = 0.000000039271125 residual = 0.000194490831777 409 ik = 18 is = 1 idiag = 18 dE(Ry) = 0.000000000411933 residual = 0.000015477583284 410 ik = 18 is = 1 idiag = 19 dE(Ry) = 0.000000000002522 residual = 0.000001156465590 411 ik = 18 is = 1 idiag = 20 dE(Ry) = 0.000000000000065 residual = 0.000000081136382 412 ik = 19 is = 1 idiag = 1 dE(Ry) = 241.009842303336626 residual = 262.328340313816511 413 ik = 19 is = 1 idiag = 2 dE(Ry) = 53.979158758640239 residual = 70.670692424201391 414 ik = 19 is = 1 idiag = 3 dE(Ry) = 71.624990951308973 residual = 83.327263473517135 415 ik = 19 is = 1 idiag = 4 dE(Ry) = 47.959278043130922 residual = 55.580931086246856 416 ik = 19 is = 1 idiag = 5 dE(Ry) = 30.784900669320464 residual = 35.538066960297904 417 ik = 19 is = 1 idiag = 6 dE(Ry) = 18.598952157491738 residual = 21.443579016051174 418 ik = 19 is = 1 idiag = 7 dE(Ry) = 10.505160835123107 residual = 12.279517738658821 419 ik = 19 is = 1 idiag = 8 dE(Ry) = 5.940358964104458 residual = 8.922004744203136 420 ik = 19 is = 1 idiag = 9 dE(Ry) = 6.486119933521829 residual = 9.107717686604111 421 ik = 19 is = 1 idiag = 10 dE(Ry) = 3.413185973052994 residual = 5.518601094349697 422 ik = 19 is = 1 idiag = 11 dE(Ry) = 1.677309389430062 residual = 2.724439958314103 423 ik = 19 is = 1 idiag = 12 dE(Ry) = 0.812245749113405 residual = 3.480151050906431 424 ik = 19 is = 1 idiag = 13 dE(Ry) = 0.276722617547342 residual = 0.885206288220707 425 ik = 19 is = 1 idiag = 14 dE(Ry) = 0.012560400734419 residual = 0.138883929795971 426 ik = 19 is = 1 idiag = 15 dE(Ry) = 0.000255211178377 residual = 0.017331245454437 427 ik = 19 is = 1 idiag = 16 dE(Ry) = 0.000003812829627 residual = 0.002038520031479 428 ik = 19 is = 1 idiag = 17 dE(Ry) = 0.000000046589659 residual = 0.000204271602818 429 ik = 19 is = 1 idiag = 18 dE(Ry) = 0.000000000423463 residual = 0.000014924764681 430 ik = 19 is = 1 idiag = 19 dE(Ry) = 0.000000000002264 residual = 0.000001002736545 431 ik = 19 is = 1 idiag = 20 dE(Ry) = 0.000000000000078 residual = 0.000000075995350 432 ik = 20 is = 1 idiag = 1 dE(Ry) = 241.708345401333077 residual = 262.956475969745213 433 ik = 20 is = 1 idiag = 2 dE(Ry) = 53.800247856528159 residual = 70.822614018906222 434 ik = 20 is = 1 idiag = 3 dE(Ry) = 71.719248147393870 residual = 83.705537033399537 435 ik = 20 is = 1 idiag = 4 dE(Ry) = 48.153026964408596 residual = 55.875015325553640 436 ik = 20 is = 1 idiag = 5 dE(Ry) = 30.708968464536582 residual = 35.464091172056293 437 ik = 20 is = 1 idiag = 6 dE(Ry) = 18.719677967943731 residual = 21.573394227651818 438 ik = 20 is = 1 idiag = 7 dE(Ry) = 10.534051909820869 residual = 12.367162739529496 439 ik = 20 is = 1 idiag = 8 dE(Ry) = 6.029137952562110 residual = 8.800452584516480 440 ik = 20 is = 1 idiag = 9 dE(Ry) = 6.733979940948593 residual = 9.403610512494092 441 ik = 20 is = 1 idiag = 10 dE(Ry) = 3.431353130581774 residual = 5.564847880287449 442 ik = 20 is = 1 idiag = 11 dE(Ry) = 1.868182696542103 residual = 2.842772006513005 443 ik = 20 is = 1 idiag = 12 dE(Ry) = 0.814540293941195 residual = 3.195585188131586 444 ik = 20 is = 1 idiag = 13 dE(Ry) = 0.249726209996291 residual = 0.875472522490905 445 ik = 20 is = 1 idiag = 14 dE(Ry) = 0.010547518745488 residual = 0.132024170046017 446 ik = 20 is = 1 idiag = 15 dE(Ry) = 0.000252150223175 residual = 0.015979758180231 447 ik = 20 is = 1 idiag = 16 dE(Ry) = 0.000003426970155 residual = 0.001667848068027 448 ik = 20 is = 1 idiag = 17 dE(Ry) = 0.000000033041482 residual = 0.000177545261976 449 ik = 20 is = 1 idiag = 18 dE(Ry) = 0.000000000340559 residual = 0.000013471685269 450 ik = 20 is = 1 idiag = 19 dE(Ry) = 0.000000000001918 residual = 0.000000936054403 451 ik = 20 is = 1 idiag = 20 dE(Ry) = 0.000000000000060 residual = 0.000000071666270 452 ik = 21 is = 1 idiag = 1 dE(Ry) = 241.152084569628101 residual = 262.517558125566779 453 ik = 21 is = 1 idiag = 2 dE(Ry) = 53.930484883134397 residual = 70.721518067831852 454 ik = 21 is = 1 idiag = 3 dE(Ry) = 71.659727801188239 residual = 83.521688487380558 455 ik = 21 is = 1 idiag = 4 dE(Ry) = 47.790612218931955 residual = 55.441949103593771 456 ik = 21 is = 1 idiag = 5 dE(Ry) = 31.036502681445953 residual = 35.697903418742335 457 ik = 21 is = 1 idiag = 6 dE(Ry) = 18.566558558559009 residual = 21.556567047124020 458 ik = 21 is = 1 idiag = 7 dE(Ry) = 10.777583934304252 residual = 12.660398229466081 459 ik = 21 is = 1 idiag = 8 dE(Ry) = 6.056187840090118 residual = 8.399714891327882 460 ik = 21 is = 1 idiag = 9 dE(Ry) = 6.679815109148285 residual = 9.270705627627949 461 ik = 21 is = 1 idiag = 10 dE(Ry) = 3.512905754468572 residual = 5.534287884071513 462 ik = 21 is = 1 idiag = 11 dE(Ry) = 1.744281715237386 residual = 2.843644480550616 463 ik = 21 is = 1 idiag = 12 dE(Ry) = 0.790648302716731 residual = 3.488026506394433 464 ik = 21 is = 1 idiag = 13 dE(Ry) = 0.310282567170609 residual = 1.045077341208526 465 ik = 21 is = 1 idiag = 14 dE(Ry) = 0.014209223209941 residual = 0.142926900652442 466 ik = 21 is = 1 idiag = 15 dE(Ry) = 0.000263936975161 residual = 0.017435743354434 467 ik = 21 is = 1 idiag = 16 dE(Ry) = 0.000004215440483 residual = 0.001841694205359 468 ik = 21 is = 1 idiag = 17 dE(Ry) = 0.000000040937352 residual = 0.000185534358722 469 ik = 21 is = 1 idiag = 18 dE(Ry) = 0.000000000366976 residual = 0.000014463091712 470 ik = 21 is = 1 idiag = 19 dE(Ry) = 0.000000000002285 residual = 0.000000994005025 471 ik = 21 is = 1 idiag = 20 dE(Ry) = 0.000000000000078 residual = 0.000000076505092 472 ik = 22 is = 1 idiag = 1 dE(Ry) = 241.123497292925890 residual = 262.450984816374216 473 ik = 22 is = 1 idiag = 2 dE(Ry) = 53.944408474060481 residual = 70.710357260151127 474 ik = 22 is = 1 idiag = 3 dE(Ry) = 71.367599299979986 residual = 83.098142273088541 475 ik = 22 is = 1 idiag = 4 dE(Ry) = 47.970795687228289 residual = 55.599050929323610 476 ik = 22 is = 1 idiag = 5 dE(Ry) = 31.091635091815405 residual = 35.860216506667712 477 ik = 22 is = 1 idiag = 6 dE(Ry) = 18.552150714316021 residual = 21.415653278041148 478 ik = 22 is = 1 idiag = 7 dE(Ry) = 10.659199362250792 residual = 12.562167095593910 479 ik = 22 is = 1 idiag = 8 dE(Ry) = 5.930377633608038 residual = 9.019528714061471 480 ik = 22 is = 1 idiag = 9 dE(Ry) = 6.693040839562451 residual = 9.071826440743015 481 ik = 22 is = 1 idiag = 10 dE(Ry) = 3.451425935929183 residual = 5.553459145917795 482 ik = 22 is = 1 idiag = 11 dE(Ry) = 1.962263332627554 residual = 2.742636054796327 483 ik = 22 is = 1 idiag = 12 dE(Ry) = 0.874762735653348 residual = 3.268446726464946 484 ik = 22 is = 1 idiag = 13 dE(Ry) = 0.276934716723442 residual = 0.891893034867796 485 ik = 22 is = 1 idiag = 14 dE(Ry) = 0.011434077835617 residual = 0.130717719191223 486 ik = 22 is = 1 idiag = 15 dE(Ry) = 0.000236202374605 residual = 0.016276045594471 487 ik = 22 is = 1 idiag = 16 dE(Ry) = 0.000003480305914 residual = 0.001695388678188 488 ik = 22 is = 1 idiag = 17 dE(Ry) = 0.000000033961580 residual = 0.000179099417798 489 ik = 22 is = 1 idiag = 18 dE(Ry) = 0.000000000339304 residual = 0.000013882878015 490 ik = 22 is = 1 idiag = 19 dE(Ry) = 0.000000000001978 residual = 0.000000877393683 491 ik = 22 is = 1 idiag = 20 dE(Ry) = 0.000000000000068 residual = 0.000000063775843 492 ik = 23 is = 1 idiag = 1 dE(Ry) = 241.583112121402223 residual = 262.950962928099443 493 ik = 23 is = 1 idiag = 2 dE(Ry) = 53.673817348324349 residual = 70.604060674085687 494 ik = 23 is = 1 idiag = 3 dE(Ry) = 71.739098605011861 residual = 83.407313691944864 495 ik = 23 is = 1 idiag = 4 dE(Ry) = 47.912955192734970 residual = 55.596982865770542 496 ik = 23 is = 1 idiag = 5 dE(Ry) = 31.028117203510732 residual = 35.711297532619170 497 ik = 23 is = 1 idiag = 6 dE(Ry) = 18.534250803424605 residual = 21.329413388756993 498 ik = 23 is = 1 idiag = 7 dE(Ry) = 10.551983932191149 residual = 12.549178364395503 499 ik = 23 is = 1 idiag = 8 dE(Ry) = 5.774570747546351 residual = 7.837164126974540 500 ik = 23 is = 1 idiag = 9 dE(Ry) = 6.590226681104970 residual = 9.231560933394816 501 ik = 23 is = 1 idiag = 10 dE(Ry) = 3.607920129678940 residual = 5.607908149760473 502 ik = 23 is = 1 idiag = 11 dE(Ry) = 1.803471924712273 residual = 2.786595332920027 503 ik = 23 is = 1 idiag = 12 dE(Ry) = 0.781455792503164 residual = 3.529015116075136 504 ik = 23 is = 1 idiag = 13 dE(Ry) = 0.285170261964126 residual = 0.966008230684617 505 ik = 23 is = 1 idiag = 14 dE(Ry) = 0.014553709564327 residual = 0.156837493152017 506 ik = 23 is = 1 idiag = 15 dE(Ry) = 0.000324441582736 residual = 0.018954913032378 507 ik = 23 is = 1 idiag = 16 dE(Ry) = 0.000004481178420 residual = 0.001947700710638 508 ik = 23 is = 1 idiag = 17 dE(Ry) = 0.000000042558534 residual = 0.000187039868416 509 ik = 23 is = 1 idiag = 18 dE(Ry) = 0.000000000359823 residual = 0.000013740134659 510 ik = 23 is = 1 idiag = 19 dE(Ry) = 0.000000000001986 residual = 0.000000942880178 511 ik = 23 is = 1 idiag = 20 dE(Ry) = 0.000000000000065 residual = 0.000000068765124 512 ik = 24 is = 1 idiag = 1 dE(Ry) = 241.498744663721368 residual = 262.963686238549428 513 ik = 24 is = 1 idiag = 2 dE(Ry) = 54.025426700954654 residual = 70.937631124652896 514 ik = 24 is = 1 idiag = 3 dE(Ry) = 71.517393850088354 residual = 83.420926448114756 515 ik = 24 is = 1 idiag = 4 dE(Ry) = 47.993356107944550 residual = 55.568767813713578 516 ik = 24 is = 1 idiag = 5 dE(Ry) = 31.105419329149690 residual = 35.834151384183478 517 ik = 24 is = 1 idiag = 6 dE(Ry) = 18.634640069063124 residual = 21.404622762921953 518 ik = 24 is = 1 idiag = 7 dE(Ry) = 10.601169779988430 residual = 12.360419727689653 519 ik = 24 is = 1 idiag = 8 dE(Ry) = 6.259268837027239 residual = 9.216069454625682 520 ik = 24 is = 1 idiag = 9 dE(Ry) = 6.769423150011248 residual = 9.224285327611483 521 ik = 24 is = 1 idiag = 10 dE(Ry) = 3.525130450533720 residual = 5.622002366005968 522 ik = 24 is = 1 idiag = 11 dE(Ry) = 1.536010595007296 residual = 2.895728590235964 523 ik = 24 is = 1 idiag = 12 dE(Ry) = 0.822375161115184 residual = 3.333550665484913 524 ik = 24 is = 1 idiag = 13 dE(Ry) = 0.267760269372241 residual = 0.896242353017973 525 ik = 24 is = 1 idiag = 14 dE(Ry) = 0.011396376492552 residual = 0.122699826043730 526 ik = 24 is = 1 idiag = 15 dE(Ry) = 0.000209117667760 residual = 0.014963827896607 527 ik = 24 is = 1 idiag = 16 dE(Ry) = 0.000002975619900 residual = 0.001776451710339 528 ik = 24 is = 1 idiag = 17 dE(Ry) = 0.000000035821340 residual = 0.000183061253758 529 ik = 24 is = 1 idiag = 18 dE(Ry) = 0.000000000371509 residual = 0.000015743377744 530 ik = 24 is = 1 idiag = 19 dE(Ry) = 0.000000000002540 residual = 0.000001038410682 531 ik = 24 is = 1 idiag = 20 dE(Ry) = 0.000000000000051 residual = 0.000000070454533 532 ik = 25 is = 1 idiag = 1 dE(Ry) = 241.473961863636106 residual = 262.750625770487773 533 ik = 25 is = 1 idiag = 2 dE(Ry) = 54.179746643526357 residual = 71.039261816330239 534 ik = 25 is = 1 idiag = 3 dE(Ry) = 71.621205032623180 residual = 83.443175278021002 535 ik = 25 is = 1 idiag = 4 dE(Ry) = 48.160500318725070 residual = 55.759574689387762 536 ik = 25 is = 1 idiag = 5 dE(Ry) = 30.707348123403321 residual = 35.438229738446402 537 ik = 25 is = 1 idiag = 6 dE(Ry) = 18.623961176524205 residual = 21.534955820352785 538 ik = 25 is = 1 idiag = 7 dE(Ry) = 10.750284452126916 residual = 12.551081234356239 539 ik = 25 is = 1 idiag = 8 dE(Ry) = 6.330386593452236 residual = 9.777698241838367 540 ik = 25 is = 1 idiag = 9 dE(Ry) = 6.702909929957615 residual = 9.148205360144752 541 ik = 25 is = 1 idiag = 10 dE(Ry) = 3.542811082496156 residual = 5.571005615264660 542 ik = 25 is = 1 idiag = 11 dE(Ry) = 2.053704641628135 residual = 2.722555026157345 543 ik = 25 is = 1 idiag = 12 dE(Ry) = 0.826743025246214 residual = 3.392899396251054 544 ik = 25 is = 1 idiag = 13 dE(Ry) = 0.283157390226668 residual = 0.936938762448451 545 ik = 25 is = 1 idiag = 14 dE(Ry) = 0.012156115125721 residual = 0.138499394688750 546 ik = 25 is = 1 idiag = 15 dE(Ry) = 0.000250350211091 residual = 0.017905494560886 547 ik = 25 is = 1 idiag = 16 dE(Ry) = 0.000004354450254 residual = 0.001987895584999 548 ik = 25 is = 1 idiag = 17 dE(Ry) = 0.000000047684749 residual = 0.000222017506900 549 ik = 25 is = 1 idiag = 18 dE(Ry) = 0.000000000523530 residual = 0.000017013187347 550 ik = 25 is = 1 idiag = 19 dE(Ry) = 0.000000000003025 residual = 0.000001127555838 551 ik = 25 is = 1 idiag = 20 dE(Ry) = 0.000000000000055 residual = 0.000000086959292 552 ik = 26 is = 1 idiag = 1 dE(Ry) = 241.182204645467152 residual = 262.491667905811596 553 ik = 26 is = 1 idiag = 2 dE(Ry) = 53.840307711288943 residual = 70.759675824342722 554 ik = 26 is = 1 idiag = 3 dE(Ry) = 71.701611425332203 residual = 83.414997531543335 555 ik = 26 is = 1 idiag = 4 dE(Ry) = 48.097968351761196 residual = 55.899840294266497 556 ik = 26 is = 1 idiag = 5 dE(Ry) = 30.836797839427604 residual = 35.664153198130762 557 ik = 26 is = 1 idiag = 6 dE(Ry) = 18.546531100853077 residual = 21.526056270367853 558 ik = 26 is = 1 idiag = 7 dE(Ry) = 10.631410461008560 residual = 12.411382600070947 559 ik = 26 is = 1 idiag = 8 dE(Ry) = 6.087558265164760 residual = 8.903639002872028 560 ik = 26 is = 1 idiag = 9 dE(Ry) = 6.464978434521076 residual = 9.099127588382947 561 ik = 26 is = 1 idiag = 10 dE(Ry) = 3.496904279729460 residual = 5.591737971762756 562 ik = 26 is = 1 idiag = 11 dE(Ry) = 1.814192413017535 residual = 2.927128412525848 563 ik = 26 is = 1 idiag = 12 dE(Ry) = 0.795566442300934 residual = 3.214280064914780 564 ik = 26 is = 1 idiag = 13 dE(Ry) = 0.236165669994264 residual = 0.870275515483727 565 ik = 26 is = 1 idiag = 14 dE(Ry) = 0.010894091434638 residual = 0.126805272847962 566 ik = 26 is = 1 idiag = 15 dE(Ry) = 0.000215122997747 residual = 0.015911067010144 567 ik = 26 is = 1 idiag = 16 dE(Ry) = 0.000003299406642 residual = 0.001852860019700 568 ik = 26 is = 1 idiag = 17 dE(Ry) = 0.000000039114562 residual = 0.000189642367556 569 ik = 26 is = 1 idiag = 18 dE(Ry) = 0.000000000386971 residual = 0.000014208156729 570 ik = 26 is = 1 idiag = 19 dE(Ry) = 0.000000000002125 residual = 0.000000968699999 571 ik = 26 is = 1 idiag = 20 dE(Ry) = 0.000000000000051 residual = 0.000000072006862 572 ik = 27 is = 1 idiag = 1 dE(Ry) = 241.300617996035214 residual = 262.523534019885574 573 ik = 27 is = 1 idiag = 2 dE(Ry) = 53.882472349741107 residual = 70.951238069649690 574 ik = 27 is = 1 idiag = 3 dE(Ry) = 71.835129183840166 residual = 83.719665226779767 575 ik = 27 is = 1 idiag = 4 dE(Ry) = 48.088340841689430 residual = 55.793154673730562 576 ik = 27 is = 1 idiag = 5 dE(Ry) = 30.715323076325120 residual = 35.421881954983576 577 ik = 27 is = 1 idiag = 6 dE(Ry) = 18.600396693134755 residual = 21.551927030767434 578 ik = 27 is = 1 idiag = 7 dE(Ry) = 10.786641445458482 residual = 12.545799326370229 579 ik = 27 is = 1 idiag = 8 dE(Ry) = 6.156796229329999 residual = 8.920424070297855 580 ik = 27 is = 1 idiag = 9 dE(Ry) = 6.575394966838901 residual = 9.062698227593172 581 ik = 27 is = 1 idiag = 10 dE(Ry) = 3.478675105079574 residual = 5.529707334842187 582 ik = 27 is = 1 idiag = 11 dE(Ry) = 1.522547916600290 residual = 2.643574648045450 583 ik = 27 is = 1 idiag = 12 dE(Ry) = 0.827893389765363 residual = 3.544906869035840 584 ik = 27 is = 1 idiag = 13 dE(Ry) = 0.320723361651603 residual = 0.956582847122945 585 ik = 27 is = 1 idiag = 14 dE(Ry) = 0.011321178549457 residual = 0.151210754587716 586 ik = 27 is = 1 idiag = 15 dE(Ry) = 0.000310265291950 residual = 0.018334064522198 587 ik = 27 is = 1 idiag = 16 dE(Ry) = 0.000004352516635 residual = 0.001909075152423 588 ik = 27 is = 1 idiag = 17 dE(Ry) = 0.000000043039412 residual = 0.000189343105851 589 ik = 27 is = 1 idiag = 18 dE(Ry) = 0.000000000395944 residual = 0.000015243549534 590 ik = 27 is = 1 idiag = 19 dE(Ry) = 0.000000000002414 residual = 0.000001026808893 591 ik = 27 is = 1 idiag = 20 dE(Ry) = 0.000000000000064 residual = 0.000000078957357 592 ik = 28 is = 1 idiag = 1 dE(Ry) = 241.472025569618978 residual = 262.931162145920553 593 ik = 28 is = 1 idiag = 2 dE(Ry) = 54.260513953296368 residual = 71.112295705422753 594 ik = 28 is = 1 idiag = 3 dE(Ry) = 71.925996198285105 residual = 83.674142862832369 595 ik = 28 is = 1 idiag = 4 dE(Ry) = 48.106899558756439 residual = 55.806374832077736 596 ik = 28 is = 1 idiag = 5 dE(Ry) = 30.682092952047242 residual = 35.449049193262056 597 ik = 28 is = 1 idiag = 6 dE(Ry) = 18.541231485216507 residual = 21.350850688343751 598 ik = 28 is = 1 idiag = 7 dE(Ry) = 10.704008001337185 residual = 12.514233509408196 599 ik = 28 is = 1 idiag = 8 dE(Ry) = 5.971905051455755 residual = 8.615540466154648 600 ik = 28 is = 1 idiag = 9 dE(Ry) = 6.619067363456603 residual = 9.127355049684745 601 ik = 28 is = 1 idiag = 10 dE(Ry) = 3.502080912531325 residual = 5.547610697630049 602 ik = 28 is = 1 idiag = 11 dE(Ry) = 1.644252058748513 residual = 2.950153714464978 603 ik = 28 is = 1 idiag = 12 dE(Ry) = 0.812312375341085 residual = 3.357260390128306 604 ik = 28 is = 1 idiag = 13 dE(Ry) = 0.260130385138148 residual = 0.829145850899823 605 ik = 28 is = 1 idiag = 14 dE(Ry) = 0.009485170593811 residual = 0.119403153404477 606 ik = 28 is = 1 idiag = 15 dE(Ry) = 0.000194933416467 residual = 0.015931623473867 607 ik = 28 is = 1 idiag = 16 dE(Ry) = 0.000003213721114 residual = 0.001717861896645 608 ik = 28 is = 1 idiag = 17 dE(Ry) = 0.000000032002716 residual = 0.000172437851701 609 ik = 28 is = 1 idiag = 18 dE(Ry) = 0.000000000304314 residual = 0.000013145857500 610 ik = 28 is = 1 idiag = 19 dE(Ry) = 0.000000000001787 residual = 0.000000886949126 611 ik = 28 is = 1 idiag = 20 dE(Ry) = 0.000000000000053 residual = 0.000000061553973 612 ik = 29 is = 1 idiag = 1 dE(Ry) = 241.437545856068510 residual = 262.798278531598498 613 ik = 29 is = 1 idiag = 2 dE(Ry) = 53.834449114874900 residual = 70.705862416544093 614 ik = 29 is = 1 idiag = 3 dE(Ry) = 71.648340266192577 residual = 83.588456152821351 615 ik = 29 is = 1 idiag = 4 dE(Ry) = 48.092676689471801 residual = 55.974752045239981 616 ik = 29 is = 1 idiag = 5 dE(Ry) = 30.911164642116496 residual = 35.609642649013352 617 ik = 29 is = 1 idiag = 6 dE(Ry) = 18.553603906603254 residual = 21.509257937079852 618 ik = 29 is = 1 idiag = 7 dE(Ry) = 10.526154191282103 residual = 12.311752988097634 619 ik = 29 is = 1 idiag = 8 dE(Ry) = 6.082805474177223 residual = 9.028876325900212 620 ik = 29 is = 1 idiag = 9 dE(Ry) = 6.599774867997100 residual = 9.048957591785120 621 ik = 29 is = 1 idiag = 10 dE(Ry) = 3.427044430257415 residual = 5.536624967783083 622 ik = 29 is = 1 idiag = 11 dE(Ry) = 1.841510541402568 residual = 2.718475211202312 623 ik = 29 is = 1 idiag = 12 dE(Ry) = 0.845356251967015 residual = 3.514211822921775 624 ik = 29 is = 1 idiag = 13 dE(Ry) = 0.268569985345337 residual = 0.960039631784580 625 ik = 29 is = 1 idiag = 14 dE(Ry) = 0.010604442865820 residual = 0.134614626110694 626 ik = 29 is = 1 idiag = 15 dE(Ry) = 0.000255628825670 residual = 0.016283438325026 627 ik = 29 is = 1 idiag = 16 dE(Ry) = 0.000003514454117 residual = 0.001752510847173 628 ik = 29 is = 1 idiag = 17 dE(Ry) = 0.000000036266009 residual = 0.000178365527051 629 ik = 29 is = 1 idiag = 18 dE(Ry) = 0.000000000339254 residual = 0.000014313118995 630 ik = 29 is = 1 idiag = 19 dE(Ry) = 0.000000000002066 residual = 0.000001005925702 631 ik = 29 is = 1 idiag = 20 dE(Ry) = 0.000000000000046 residual = 0.000000077478033 632 ik = 30 is = 1 idiag = 1 dE(Ry) = 240.921846478355349 residual = 262.310085012247441 633 ik = 30 is = 1 idiag = 2 dE(Ry) = 53.733305670803588 residual = 70.697692959783325 634 ik = 30 is = 1 idiag = 3 dE(Ry) = 71.496200488552688 residual = 83.365759985586678 635 ik = 30 is = 1 idiag = 4 dE(Ry) = 47.907300324382419 residual = 55.432837204086809 636 ik = 30 is = 1 idiag = 5 dE(Ry) = 30.729470686478294 residual = 35.468045429467153 637 ik = 30 is = 1 idiag = 6 dE(Ry) = 18.582971273560361 residual = 21.573787796627570 638 ik = 30 is = 1 idiag = 7 dE(Ry) = 10.795653427765062 residual = 12.484833435441990 639 ik = 30 is = 1 idiag = 8 dE(Ry) = 6.068646464815721 residual = 8.623929277554666 640 ik = 30 is = 1 idiag = 9 dE(Ry) = 6.819431364263547 residual = 9.382721768088732 641 ik = 30 is = 1 idiag = 10 dE(Ry) = 3.433572462080171 residual = 5.526468912754000 642 ik = 30 is = 1 idiag = 11 dE(Ry) = 1.593480194661702 residual = 2.753220736964887 643 ik = 30 is = 1 idiag = 12 dE(Ry) = 0.779978388315521 residual = 3.558694756238462 644 ik = 30 is = 1 idiag = 13 dE(Ry) = 0.303377799532905 residual = 1.050635410869591 645 ik = 30 is = 1 idiag = 14 dE(Ry) = 0.015019825462430 residual = 0.154504649700194 646 ik = 30 is = 1 idiag = 15 dE(Ry) = 0.000312928858523 residual = 0.017736727302329 647 ik = 30 is = 1 idiag = 16 dE(Ry) = 0.000003980259283 residual = 0.001891322264919 648 ik = 30 is = 1 idiag = 17 dE(Ry) = 0.000000041483266 residual = 0.000205517618876 649 ik = 30 is = 1 idiag = 18 dE(Ry) = 0.000000000441126 residual = 0.000015919641508 650 ik = 30 is = 1 idiag = 19 dE(Ry) = 0.000000000002754 residual = 0.000001159235261 651 ik = 30 is = 1 idiag = 20 dE(Ry) = 0.000000000000063 residual = 0.000000079610490 652 ik = 31 is = 1 idiag = 1 dE(Ry) = 241.463776696461281 residual = 262.647443157344128 653 ik = 31 is = 1 idiag = 2 dE(Ry) = 54.133171087428877 residual = 70.908426835295998 654 ik = 31 is = 1 idiag = 3 dE(Ry) = 71.893068177852030 residual = 83.681441359762843 655 ik = 31 is = 1 idiag = 4 dE(Ry) = 48.305796754675882 residual = 56.010317841515551 656 ik = 31 is = 1 idiag = 5 dE(Ry) = 30.840891290185468 residual = 35.610620652636712 657 ik = 31 is = 1 idiag = 6 dE(Ry) = 18.840311079386986 residual = 21.622440668580222 658 ik = 31 is = 1 idiag = 7 dE(Ry) = 10.632354589396629 residual = 12.398297065800200 659 ik = 31 is = 1 idiag = 8 dE(Ry) = 6.319251726210161 residual = 9.361113399880763 660 ik = 31 is = 1 idiag = 9 dE(Ry) = 6.437354025060768 residual = 9.031888282412899 661 ik = 31 is = 1 idiag = 10 dE(Ry) = 3.497241636931510 residual = 5.596669639248882 662 ik = 31 is = 1 idiag = 11 dE(Ry) = 1.743493171786431 residual = 2.716978808021617 663 ik = 31 is = 1 idiag = 12 dE(Ry) = 0.796224119884075 residual = 3.465493432496551 664 ik = 31 is = 1 idiag = 13 dE(Ry) = 0.275169133148589 residual = 0.966097210290482 665 ik = 31 is = 1 idiag = 14 dE(Ry) = 0.013349576720165 residual = 0.137400338309051 666 ik = 31 is = 1 idiag = 15 dE(Ry) = 0.000252837512458 residual = 0.015797374184601 667 ik = 31 is = 1 idiag = 16 dE(Ry) = 0.000003203319823 residual = 0.001729352375967 668 ik = 31 is = 1 idiag = 17 dE(Ry) = 0.000000034994460 residual = 0.000193284853320 669 ik = 31 is = 1 idiag = 18 dE(Ry) = 0.000000000404860 residual = 0.000015116290152 670 ik = 31 is = 1 idiag = 19 dE(Ry) = 0.000000000002354 residual = 0.000001004150592 671 ik = 31 is = 1 idiag = 20 dE(Ry) = 0.000000000000052 residual = 0.000000077787766 672 ik = 32 is = 1 idiag = 1 dE(Ry) = 241.281173330692098 residual = 262.630743980678915 673 ik = 32 is = 1 idiag = 2 dE(Ry) = 53.836040292563069 residual = 70.735164226886056 674 ik = 32 is = 1 idiag = 3 dE(Ry) = 71.881818728407097 residual = 83.778980130637180 675 ik = 32 is = 1 idiag = 4 dE(Ry) = 47.854844144388750 residual = 55.613764391008807 676 ik = 32 is = 1 idiag = 5 dE(Ry) = 30.999851376430939 residual = 35.822594960605841 677 ik = 32 is = 1 idiag = 6 dE(Ry) = 18.606484278494371 residual = 21.415406881587348 678 ik = 32 is = 1 idiag = 7 dE(Ry) = 10.564129755131686 residual = 12.422033713212302 679 ik = 32 is = 1 idiag = 8 dE(Ry) = 5.986033684410224 residual = 8.565226293518268 680 ik = 32 is = 1 idiag = 9 dE(Ry) = 6.498958806438830 residual = 9.092795673062019 681 ik = 32 is = 1 idiag = 10 dE(Ry) = 3.477609673303406 residual = 5.587530174218939 682 ik = 32 is = 1 idiag = 11 dE(Ry) = 1.457235267698979 residual = 2.909538696402760 683 ik = 32 is = 1 idiag = 12 dE(Ry) = 0.815701914348553 residual = 3.362917975225654 684 ik = 32 is = 1 idiag = 13 dE(Ry) = 0.266454200989828 residual = 0.843224358474633 685 ik = 32 is = 1 idiag = 14 dE(Ry) = 0.010416641214714 residual = 0.124999247083162 686 ik = 32 is = 1 idiag = 15 dE(Ry) = 0.000200027521990 residual = 0.015144502594904 687 ik = 32 is = 1 idiag = 16 dE(Ry) = 0.000003035395791 residual = 0.001730592522204 688 ik = 32 is = 1 idiag = 17 dE(Ry) = 0.000000035475839 residual = 0.000187255002999 689 ik = 32 is = 1 idiag = 18 dE(Ry) = 0.000000000379684 residual = 0.000015142491492 690 ik = 32 is = 1 idiag = 19 dE(Ry) = 0.000000000002331 residual = 0.000001022607814 691 ik = 32 is = 1 idiag = 20 dE(Ry) = 0.000000000000062 residual = 0.000000072259828 692 ik = 33 is = 1 idiag = 1 dE(Ry) = 241.361009192563472 residual = 262.530141475646701 693 ik = 33 is = 1 idiag = 2 dE(Ry) = 53.809650750251592 residual = 70.787777387339460 694 ik = 33 is = 1 idiag = 3 dE(Ry) = 71.397563150435928 residual = 83.254556620050167 695 ik = 33 is = 1 idiag = 4 dE(Ry) = 47.948033380289971 residual = 55.507364906711274 696 ik = 33 is = 1 idiag = 5 dE(Ry) = 30.981391384709312 residual = 35.784735791939291 697 ik = 33 is = 1 idiag = 6 dE(Ry) = 18.623520679467568 residual = 21.523719846599139 698 ik = 33 is = 1 idiag = 7 dE(Ry) = 10.669591117229295 residual = 12.442836329469813 699 ik = 33 is = 1 idiag = 8 dE(Ry) = 6.059295744335773 residual = 8.787434584555037 700 ik = 33 is = 1 idiag = 9 dE(Ry) = 6.434555663703082 residual = 9.144067568434613 701 ik = 33 is = 1 idiag = 10 dE(Ry) = 3.460254509170495 residual = 5.683736379500591 702 ik = 33 is = 1 idiag = 11 dE(Ry) = 1.421721378013487 residual = 2.867583416775103 703 ik = 33 is = 1 idiag = 12 dE(Ry) = 0.810655417089888 residual = 3.460830143009147 704 ik = 33 is = 1 idiag = 13 dE(Ry) = 0.279692192182362 residual = 0.889175400593076 705 ik = 33 is = 1 idiag = 14 dE(Ry) = 0.011512742945984 residual = 0.132954755497054 706 ik = 33 is = 1 idiag = 15 dE(Ry) = 0.000225072548572 residual = 0.016883510470504 707 ik = 33 is = 1 idiag = 16 dE(Ry) = 0.000003687305769 residual = 0.001879862279085 708 ik = 33 is = 1 idiag = 17 dE(Ry) = 0.000000041474038 residual = 0.000172359564452 709 ik = 33 is = 1 idiag = 18 dE(Ry) = 0.000000000329399 residual = 0.000013068445492 710 ik = 33 is = 1 idiag = 19 dE(Ry) = 0.000000000001902 residual = 0.000000920223994 711 ik = 33 is = 1 idiag = 20 dE(Ry) = 0.000000000000054 residual = 0.000000072777208 712 ik = 34 is = 1 idiag = 1 dE(Ry) = 241.406941504782310 residual = 262.909756695027681 713 ik = 34 is = 1 idiag = 2 dE(Ry) = 54.213966337601164 residual = 71.064683923867250 714 ik = 34 is = 1 idiag = 3 dE(Ry) = 71.719703736076241 residual = 83.703052135032536 715 ik = 34 is = 1 idiag = 4 dE(Ry) = 48.316070682823081 residual = 55.767784589713948 716 ik = 34 is = 1 idiag = 5 dE(Ry) = 30.727011042182795 residual = 35.439345253229263 717 ik = 34 is = 1 idiag = 6 dE(Ry) = 18.480928436997591 residual = 21.316066667438523 718 ik = 34 is = 1 idiag = 7 dE(Ry) = 10.589616263996319 residual = 12.440887181453176 719 ik = 34 is = 1 idiag = 8 dE(Ry) = 6.003987424554740 residual = 8.843164654247440 720 ik = 34 is = 1 idiag = 9 dE(Ry) = 6.748534914036846 residual = 9.199781717610671 721 ik = 34 is = 1 idiag = 10 dE(Ry) = 3.493736358510504 residual = 5.530679025208166 722 ik = 34 is = 1 idiag = 11 dE(Ry) = 1.785057302863857 residual = 2.758312118593067 723 ik = 34 is = 1 idiag = 12 dE(Ry) = 0.821278401894612 residual = 3.597861101246727 724 ik = 34 is = 1 idiag = 13 dE(Ry) = 0.304697216878452 residual = 0.907199134011148 725 ik = 34 is = 1 idiag = 14 dE(Ry) = 0.011858604324236 residual = 0.123774941325361 726 ik = 34 is = 1 idiag = 15 dE(Ry) = 0.000225009192359 residual = 0.016888671214580 727 ik = 34 is = 1 idiag = 16 dE(Ry) = 0.000003949478060 residual = 0.002088577987418 728 ik = 34 is = 1 idiag = 17 dE(Ry) = 0.000000051235791 residual = 0.000231846555727 729 ik = 34 is = 1 idiag = 18 dE(Ry) = 0.000000000565488 residual = 0.000018542486178 730 ik = 34 is = 1 idiag = 19 dE(Ry) = 0.000000000003543 residual = 0.000001289737256 731 ik = 34 is = 1 idiag = 20 dE(Ry) = 0.000000000000054 residual = 0.000000090496752 732 ik = 35 is = 1 idiag = 1 dE(Ry) = 241.582946364914108 residual = 262.814862758539675 733 ik = 35 is = 1 idiag = 2 dE(Ry) = 53.816813064691701 residual = 70.802523886629004 734 ik = 35 is = 1 idiag = 3 dE(Ry) = 71.588372741806893 residual = 83.419606003031944 735 ik = 35 is = 1 idiag = 4 dE(Ry) = 47.984126226198669 residual = 55.643748641655023 736 ik = 35 is = 1 idiag = 5 dE(Ry) = 30.933819020230018 residual = 35.698949654378303 737 ik = 35 is = 1 idiag = 6 dE(Ry) = 18.711593853631591 residual = 21.568815722646551 738 ik = 35 is = 1 idiag = 7 dE(Ry) = 10.747727736935660 residual = 12.578783322182908 739 ik = 35 is = 1 idiag = 8 dE(Ry) = 5.927712768933343 residual = 8.153605983848372 740 ik = 35 is = 1 idiag = 9 dE(Ry) = 7.056423096690589 residual = 9.564010030015531 741 ik = 35 is = 1 idiag = 10 dE(Ry) = 3.509597762955130 residual = 5.506426181521246 742 ik = 35 is = 1 idiag = 11 dE(Ry) = 1.921444843064946 residual = 2.870501996429028 743 ik = 35 is = 1 idiag = 12 dE(Ry) = 0.813349496418353 residual = 3.604813691222005 744 ik = 35 is = 1 idiag = 13 dE(Ry) = 0.334164561379931 residual = 0.894089561824048 745 ik = 35 is = 1 idiag = 14 dE(Ry) = 0.011384096351153 residual = 0.126055739829765 746 ik = 35 is = 1 idiag = 15 dE(Ry) = 0.000233362959499 residual = 0.018377692742741 747 ik = 35 is = 1 idiag = 16 dE(Ry) = 0.000004446521770 residual = 0.002097453111833 748 ik = 35 is = 1 idiag = 17 dE(Ry) = 0.000000047658770 residual = 0.000198072365736 749 ik = 35 is = 1 idiag = 18 dE(Ry) = 0.000000000412073 residual = 0.000014641838907 750 ik = 35 is = 1 idiag = 19 dE(Ry) = 0.000000000002197 residual = 0.000001083151265 751 ik = 35 is = 1 idiag = 20 dE(Ry) = 0.000000000000054 residual = 0.000000079329687 752 ik = 36 is = 1 idiag = 1 dE(Ry) = 241.728964381669272 residual = 263.129829723309911 753 ik = 36 is = 1 idiag = 2 dE(Ry) = 54.071745202406646 residual = 70.966746263677351 754 ik = 36 is = 1 idiag = 3 dE(Ry) = 71.711001777648363 residual = 83.688420674908556 755 ik = 36 is = 1 idiag = 4 dE(Ry) = 48.217010212450944 residual = 55.891985399781227 756 ik = 36 is = 1 idiag = 5 dE(Ry) = 31.180682622752443 residual = 35.879577243334552 757 ik = 36 is = 1 idiag = 6 dE(Ry) = 18.571979412609352 residual = 21.452675582860042 758 ik = 36 is = 1 idiag = 7 dE(Ry) = 10.712305268071054 residual = 12.568791451733761 759 ik = 36 is = 1 idiag = 8 dE(Ry) = 6.252663324453948 residual = 9.153800840577535 760 ik = 36 is = 1 idiag = 9 dE(Ry) = 6.272369773547824 residual = 8.932850350118320 761 ik = 36 is = 1 idiag = 10 dE(Ry) = 3.455765011364120 residual = 5.511228574367402 762 ik = 36 is = 1 idiag = 11 dE(Ry) = 1.637176343138287 residual = 2.742523231747278 763 ik = 36 is = 1 idiag = 12 dE(Ry) = 0.799364200148412 residual = 3.405851007682130 764 ik = 36 is = 1 idiag = 13 dE(Ry) = 0.283846525809645 residual = 0.906527130930700 765 ik = 36 is = 1 idiag = 14 dE(Ry) = 0.010776011960311 residual = 0.127529455303888 766 ik = 36 is = 1 idiag = 15 dE(Ry) = 0.000219096115178 residual = 0.015964945140789 767 ik = 36 is = 1 idiag = 16 dE(Ry) = 0.000003176931594 residual = 0.001813687904264 768 ik = 36 is = 1 idiag = 17 dE(Ry) = 0.000000038384183 residual = 0.000186542991895 769 ik = 36 is = 1 idiag = 18 dE(Ry) = 0.000000000373907 residual = 0.000013897851735 770 ik = 36 is = 1 idiag = 19 dE(Ry) = 0.000000000002078 residual = 0.000001008408409 771 ik = 36 is = 1 idiag = 20 dE(Ry) = 0.000000000000055 residual = 0.000000075706472 772 ik = 37 is = 1 idiag = 1 dE(Ry) = 241.510142777975261 residual = 262.868153772083531 773 ik = 37 is = 1 idiag = 2 dE(Ry) = 53.840044174975930 residual = 70.821121149317747 774 ik = 37 is = 1 idiag = 3 dE(Ry) = 71.711315794094219 residual = 83.343079142107513 775 ik = 37 is = 1 idiag = 4 dE(Ry) = 48.025723996397303 residual = 55.652105166850355 776 ik = 37 is = 1 idiag = 5 dE(Ry) = 30.916051514135646 residual = 35.690604350742099 777 ik = 37 is = 1 idiag = 6 dE(Ry) = 18.753664628157910 residual = 21.444056523996068 778 ik = 37 is = 1 idiag = 7 dE(Ry) = 10.440251973887833 residual = 12.205081475346597 779 ik = 37 is = 1 idiag = 8 dE(Ry) = 6.010709768411168 residual = 8.593849283828048 780 ik = 37 is = 1 idiag = 9 dE(Ry) = 6.802803507039387 residual = 9.384071460961893 781 ik = 37 is = 1 idiag = 10 dE(Ry) = 3.417701378580134 residual = 5.525641222465784 782 ik = 37 is = 1 idiag = 11 dE(Ry) = 1.468208969508733 residual = 2.811984566307245 783 ik = 37 is = 1 idiag = 12 dE(Ry) = 0.814457338398994 residual = 3.444054143093751 784 ik = 37 is = 1 idiag = 13 dE(Ry) = 0.306116764831106 residual = 0.872956710728331 785 ik = 37 is = 1 idiag = 14 dE(Ry) = 0.011513580285429 residual = 0.122108490306300 786 ik = 37 is = 1 idiag = 15 dE(Ry) = 0.000214455496855 residual = 0.015340699081015 787 ik = 37 is = 1 idiag = 16 dE(Ry) = 0.000003192633270 residual = 0.001795009624013 788 ik = 37 is = 1 idiag = 17 dE(Ry) = 0.000000036155707 residual = 0.000187335360572 789 ik = 37 is = 1 idiag = 18 dE(Ry) = 0.000000000362541 residual = 0.000014299798694 790 ik = 37 is = 1 idiag = 19 dE(Ry) = 0.000000000002129 residual = 0.000000946034725 791 ik = 37 is = 1 idiag = 20 dE(Ry) = 0.000000000000057 residual = 0.000000069224753 792 ik = 38 is = 1 idiag = 1 dE(Ry) = 241.691388622668228 residual = 262.841328027085638 793 ik = 38 is = 1 idiag = 2 dE(Ry) = 53.971624456528332 residual = 70.777131631336033 794 ik = 38 is = 1 idiag = 3 dE(Ry) = 71.538951607061222 residual = 83.352138949912018 795 ik = 38 is = 1 idiag = 4 dE(Ry) = 48.421068923070919 residual = 55.968298451177859 796 ik = 38 is = 1 idiag = 5 dE(Ry) = 30.924335550690472 residual = 35.611265583932784 797 ik = 38 is = 1 idiag = 6 dE(Ry) = 18.519407207609664 residual = 21.578387523204103 798 ik = 38 is = 1 idiag = 7 dE(Ry) = 10.703189089165935 residual = 12.490913469010087 799 ik = 38 is = 1 idiag = 8 dE(Ry) = 6.314741714303103 residual = 9.316215459829069 800 ik = 38 is = 1 idiag = 9 dE(Ry) = 7.070693906918125 residual = 9.469176837851251 801 ik = 38 is = 1 idiag = 10 dE(Ry) = 3.492317072927459 residual = 5.528291415058691 802 ik = 38 is = 1 idiag = 11 dE(Ry) = 1.678756348024002 residual = 2.817151055759648 803 ik = 38 is = 1 idiag = 12 dE(Ry) = 0.819172635387130 residual = 3.459919339194522 804 ik = 38 is = 1 idiag = 13 dE(Ry) = 0.335408001555144 residual = 0.819567924729554 805 ik = 38 is = 1 idiag = 14 dE(Ry) = 0.010144318450447 residual = 0.118581292164211 806 ik = 38 is = 1 idiag = 15 dE(Ry) = 0.000201671702730 residual = 0.015751764918807 807 ik = 38 is = 1 idiag = 16 dE(Ry) = 0.000003430311386 residual = 0.001798307926084 808 ik = 38 is = 1 idiag = 17 dE(Ry) = 0.000000037162196 residual = 0.000180812404074 809 ik = 38 is = 1 idiag = 18 dE(Ry) = 0.000000000354921 residual = 0.000014941798609 810 ik = 38 is = 1 idiag = 19 dE(Ry) = 0.000000000002207 residual = 0.000001079878832 811 ik = 38 is = 1 idiag = 20 dE(Ry) = 0.000000000000065 residual = 0.000000077980606 812 ik = 39 is = 1 idiag = 1 dE(Ry) = 241.899288745960206 residual = 263.179603320452372 813 ik = 39 is = 1 idiag = 2 dE(Ry) = 53.592760925961329 residual = 70.535937334918430 814 ik = 39 is = 1 idiag = 3 dE(Ry) = 71.990128494045194 residual = 84.012439334451557 815 ik = 39 is = 1 idiag = 4 dE(Ry) = 48.127512211939276 residual = 55.881280351665772 816 ik = 39 is = 1 idiag = 5 dE(Ry) = 30.875271221492113 residual = 35.529523824179890 817 ik = 39 is = 1 idiag = 6 dE(Ry) = 18.556349420952596 residual = 21.336242461049597 818 ik = 39 is = 1 idiag = 7 dE(Ry) = 10.474503513929445 residual = 12.395323286234689 819 ik = 39 is = 1 idiag = 8 dE(Ry) = 6.130128662411339 residual = 8.581385400215629 820 ik = 39 is = 1 idiag = 9 dE(Ry) = 6.836926967475802 residual = 9.327362230423542 821 ik = 39 is = 1 idiag = 10 dE(Ry) = 3.504218264688411 residual = 5.497881459451453 822 ik = 39 is = 1 idiag = 11 dE(Ry) = 1.371339628729746 residual = 2.778028298582801 823 ik = 39 is = 1 idiag = 12 dE(Ry) = 0.800551895156055 residual = 3.586198214054526 824 ik = 39 is = 1 idiag = 13 dE(Ry) = 0.326560438423126 residual = 0.887608448645559 825 ik = 39 is = 1 idiag = 14 dE(Ry) = 0.012162182304206 residual = 0.132677977750061 826 ik = 39 is = 1 idiag = 15 dE(Ry) = 0.000234612367975 residual = 0.016199886047818 827 ik = 39 is = 1 idiag = 16 dE(Ry) = 0.000003303747800 residual = 0.001837377676333 828 ik = 39 is = 1 idiag = 17 dE(Ry) = 0.000000037866349 residual = 0.000175282279734 829 ik = 39 is = 1 idiag = 18 dE(Ry) = 0.000000000324333 residual = 0.000013531833427 830 ik = 39 is = 1 idiag = 19 dE(Ry) = 0.000000000001920 residual = 0.000000940815331 831 ik = 39 is = 1 idiag = 20 dE(Ry) = 0.000000000000071 residual = 0.000000071742588 832 ik = 40 is = 1 idiag = 1 dE(Ry) = 241.915781328992836 residual = 263.088364046258221 833 ik = 40 is = 1 idiag = 2 dE(Ry) = 54.011022688598672 residual = 70.949417263532084 834 ik = 40 is = 1 idiag = 3 dE(Ry) = 71.604939457227943 residual = 83.590567816348482 835 ik = 40 is = 1 idiag = 4 dE(Ry) = 48.124007428837658 residual = 55.595487719516328 836 ik = 40 is = 1 idiag = 5 dE(Ry) = 30.788742821596685 residual = 35.442079966301378 837 ik = 40 is = 1 idiag = 6 dE(Ry) = 18.632381376850468 residual = 21.468488283235342 838 ik = 40 is = 1 idiag = 7 dE(Ry) = 10.564644541963462 residual = 12.322910420211819 839 ik = 40 is = 1 idiag = 8 dE(Ry) = 5.781824521082648 residual = 8.125250246012424 840 ik = 40 is = 1 idiag = 9 dE(Ry) = 6.940684947945171 residual = 9.348147815139496 841 ik = 40 is = 1 idiag = 10 dE(Ry) = 3.556657841650603 residual = 5.550159294322545 842 ik = 40 is = 1 idiag = 11 dE(Ry) = 1.461433028206921 residual = 2.791588755423273 843 ik = 40 is = 1 idiag = 12 dE(Ry) = 0.814456150896797 residual = 3.480661338819826 844 ik = 40 is = 1 idiag = 13 dE(Ry) = 0.262796707232312 residual = 0.840972339312034 845 ik = 40 is = 1 idiag = 14 dE(Ry) = 0.010356306342539 residual = 0.124615988142263 846 ik = 40 is = 1 idiag = 15 dE(Ry) = 0.000203230015979 residual = 0.015221844454445 847 ik = 40 is = 1 idiag = 16 dE(Ry) = 0.000002922574477 residual = 0.001634691472396 848 ik = 40 is = 1 idiag = 17 dE(Ry) = 0.000000030697323 residual = 0.000156314945850 849 ik = 40 is = 1 idiag = 18 dE(Ry) = 0.000000000265783 residual = 0.000011983106940 850 ik = 40 is = 1 idiag = 19 dE(Ry) = 0.000000000001456 residual = 0.000000908824857 851 ik = 40 is = 1 idiag = 20 dE(Ry) = 0.000000000000060 residual = 0.000000065235515 852 ik = 41 is = 1 idiag = 1 dE(Ry) = 241.620453132847246 residual = 262.836866640541984 853 ik = 41 is = 1 idiag = 2 dE(Ry) = 53.810277487372332 residual = 70.663067940600996 854 ik = 41 is = 1 idiag = 3 dE(Ry) = 71.714522586055864 residual = 83.459482918293418 855 ik = 41 is = 1 idiag = 4 dE(Ry) = 48.242893928973530 residual = 55.802274858905328 856 ik = 41 is = 1 idiag = 5 dE(Ry) = 31.058006989901827 residual = 35.660956522978815 857 ik = 41 is = 1 idiag = 6 dE(Ry) = 18.489506183773344 residual = 21.255187508487481 858 ik = 41 is = 1 idiag = 7 dE(Ry) = 10.543587112822147 residual = 12.390646150709225 859 ik = 41 is = 1 idiag = 8 dE(Ry) = 5.979155536360077 residual = 8.651712229054652 860 ik = 41 is = 1 idiag = 9 dE(Ry) = 6.736111013872483 residual = 9.225311115092506 861 ik = 41 is = 1 idiag = 10 dE(Ry) = 3.453255321066564 residual = 5.562256368789848 862 ik = 41 is = 1 idiag = 11 dE(Ry) = 1.458004127232842 residual = 2.795032556712727 863 ik = 41 is = 1 idiag = 12 dE(Ry) = 0.826960304144271 residual = 3.326396972057040 864 ik = 41 is = 1 idiag = 13 dE(Ry) = 0.279245831334137 residual = 0.796270354813496 865 ik = 41 is = 1 idiag = 14 dE(Ry) = 0.009029985164730 residual = 0.110451897304903 866 ik = 41 is = 1 idiag = 15 dE(Ry) = 0.000172958514202 residual = 0.014516855500985 867 ik = 41 is = 1 idiag = 16 dE(Ry) = 0.000002689180452 residual = 0.001607928446943 868 ik = 41 is = 1 idiag = 17 dE(Ry) = 0.000000030080807 residual = 0.000160664598332 869 ik = 41 is = 1 idiag = 18 dE(Ry) = 0.000000000269688 residual = 0.000012081884424 870 ik = 41 is = 1 idiag = 19 dE(Ry) = 0.000000000001543 residual = 0.000000921672341 871 ik = 41 is = 1 idiag = 20 dE(Ry) = 0.000000000000058 residual = 0.000000066695847 872 ik = 42 is = 1 idiag = 1 dE(Ry) = 241.511627185920133 residual = 262.824174786640640 873 ik = 42 is = 1 idiag = 2 dE(Ry) = 53.793018513577806 residual = 70.685450384639196 874 ik = 42 is = 1 idiag = 3 dE(Ry) = 71.761641605866515 residual = 83.794957457955960 875 ik = 42 is = 1 idiag = 4 dE(Ry) = 47.801116680442107 residual = 55.333038270935532 876 ik = 42 is = 1 idiag = 5 dE(Ry) = 30.679357520523283 residual = 35.495638122168231 877 ik = 42 is = 1 idiag = 6 dE(Ry) = 18.547615957038701 residual = 21.347657655286142 878 ik = 42 is = 1 idiag = 7 dE(Ry) = 10.557402795650294 residual = 12.364760093007824 879 ik = 42 is = 1 idiag = 8 dE(Ry) = 6.353560232754607 residual = 9.265229454944475 880 ik = 42 is = 1 idiag = 9 dE(Ry) = 6.754888376637274 residual = 9.352934972690893 881 ik = 42 is = 1 idiag = 10 dE(Ry) = 3.528577467581660 residual = 5.500994232248263 882 ik = 42 is = 1 idiag = 11 dE(Ry) = 2.221683571961867 residual = 2.979121249887906 883 ik = 42 is = 1 idiag = 12 dE(Ry) = 0.801969541858535 residual = 3.442820358357153 884 ik = 42 is = 1 idiag = 13 dE(Ry) = 0.328439834611697 residual = 0.797887637845928 885 ik = 42 is = 1 idiag = 14 dE(Ry) = 0.010210138949067 residual = 0.121309670625319 886 ik = 42 is = 1 idiag = 15 dE(Ry) = 0.000201755106307 residual = 0.015063272652465 887 ik = 42 is = 1 idiag = 16 dE(Ry) = 0.000002887238642 residual = 0.001686718247019 888 ik = 42 is = 1 idiag = 17 dE(Ry) = 0.000000033141147 residual = 0.000176639930052 889 ik = 42 is = 1 idiag = 18 dE(Ry) = 0.000000000343084 residual = 0.000014021270652 890 ik = 42 is = 1 idiag = 19 dE(Ry) = 0.000000000002009 residual = 0.000000959230928 891 ik = 42 is = 1 idiag = 20 dE(Ry) = 0.000000000000067 residual = 0.000000070157071 892 ik = 43 is = 1 idiag = 1 dE(Ry) = 241.822734858340255 residual = 263.000814541015075 893 ik = 43 is = 1 idiag = 2 dE(Ry) = 53.731859347807926 residual = 70.751222730381997 894 ik = 43 is = 1 idiag = 3 dE(Ry) = 71.692649607709541 residual = 83.469631020185247 895 ik = 43 is = 1 idiag = 4 dE(Ry) = 47.907446970850458 residual = 55.498267379963401 896 ik = 43 is = 1 idiag = 5 dE(Ry) = 30.613244515344235 residual = 35.424769364034333 897 ik = 43 is = 1 idiag = 6 dE(Ry) = 18.897201354661846 residual = 21.724346585058708 898 ik = 43 is = 1 idiag = 7 dE(Ry) = 10.572819607868382 residual = 12.432834639066723 899 ik = 43 is = 1 idiag = 8 dE(Ry) = 5.792065022274043 residual = 8.762561976091995 900 ik = 43 is = 1 idiag = 9 dE(Ry) = 6.916973342569983 residual = 9.477984091690512 901 ik = 43 is = 1 idiag = 10 dE(Ry) = 3.526860290134370 residual = 5.564371331464192 902 ik = 43 is = 1 idiag = 11 dE(Ry) = 2.017956638937208 residual = 2.910145719848671 903 ik = 43 is = 1 idiag = 12 dE(Ry) = 0.888574066614045 residual = 3.452490780068377 904 ik = 43 is = 1 idiag = 13 dE(Ry) = 0.317511246477947 residual = 0.857820901814891 905 ik = 43 is = 1 idiag = 14 dE(Ry) = 0.010699892142951 residual = 0.120290961580490 906 ik = 43 is = 1 idiag = 15 dE(Ry) = 0.000204806402899 residual = 0.015108576551369 907 ik = 43 is = 1 idiag = 16 dE(Ry) = 0.000003088927291 residual = 0.001892921945515 908 ik = 43 is = 1 idiag = 17 dE(Ry) = 0.000000038772809 residual = 0.000184926662224 909 ik = 43 is = 1 idiag = 18 dE(Ry) = 0.000000000358347 residual = 0.000013954243000 910 ik = 43 is = 1 idiag = 19 dE(Ry) = 0.000000000002044 residual = 0.000001024736015 911 ik = 43 is = 1 idiag = 20 dE(Ry) = 0.000000000000058 residual = 0.000000072853096 912 ik = 44 is = 1 idiag = 1 dE(Ry) = 241.647666935245041 residual = 262.926815808812989 913 ik = 44 is = 1 idiag = 2 dE(Ry) = 54.021927104435605 residual = 70.992406130169229 914 ik = 44 is = 1 idiag = 3 dE(Ry) = 71.953983140109500 residual = 83.681450671077499 915 ik = 44 is = 1 idiag = 4 dE(Ry) = 47.764217925343488 residual = 55.283029718102391 916 ik = 44 is = 1 idiag = 5 dE(Ry) = 30.907372378150470 residual = 35.657394539747571 917 ik = 44 is = 1 idiag = 6 dE(Ry) = 18.680907792211279 residual = 21.693386845845595 918 ik = 44 is = 1 idiag = 7 dE(Ry) = 10.609230194927592 residual = 12.431007548648477 919 ik = 44 is = 1 idiag = 8 dE(Ry) = 6.182902644948371 residual = 9.036524882502063 920 ik = 44 is = 1 idiag = 9 dE(Ry) = 6.247819837179013 residual = 8.939632129387769 921 ik = 44 is = 1 idiag = 10 dE(Ry) = 3.486899586835035 residual = 5.651237707104403 922 ik = 44 is = 1 idiag = 11 dE(Ry) = 1.734198954189685 residual = 2.888009706081490 923 ik = 44 is = 1 idiag = 12 dE(Ry) = 0.817919062115851 residual = 3.461515883948209 924 ik = 44 is = 1 idiag = 13 dE(Ry) = 0.287599193603995 residual = 0.806954165619210 925 ik = 44 is = 1 idiag = 14 dE(Ry) = 0.010152963158794 residual = 0.128714241639669 926 ik = 44 is = 1 idiag = 15 dE(Ry) = 0.000230277187320 residual = 0.017680620208750 927 ik = 44 is = 1 idiag = 16 dE(Ry) = 0.000004324825572 residual = 0.001968049102355 928 ik = 44 is = 1 idiag = 17 dE(Ry) = 0.000000048951758 residual = 0.000218179845441 929 ik = 44 is = 1 idiag = 18 dE(Ry) = 0.000000000514354 residual = 0.000017272142591 930 ik = 44 is = 1 idiag = 19 dE(Ry) = 0.000000000003101 residual = 0.000001246844772 931 ik = 44 is = 1 idiag = 20 dE(Ry) = 0.000000000000069 residual = 0.000000090321650 932 ik = 45 is = 1 idiag = 1 dE(Ry) = 241.806483546135155 residual = 263.067701367011523 933 ik = 45 is = 1 idiag = 2 dE(Ry) = 53.886779779103392 residual = 70.793505679013307 934 ik = 45 is = 1 idiag = 3 dE(Ry) = 71.900868464293524 residual = 83.765976299325615 935 ik = 45 is = 1 idiag = 4 dE(Ry) = 48.065511655965011 residual = 55.725622220157909 936 ik = 45 is = 1 idiag = 5 dE(Ry) = 30.958800605950117 residual = 35.690484713142411 937 ik = 45 is = 1 idiag = 6 dE(Ry) = 18.813463224562422 residual = 21.723638683289103 938 ik = 45 is = 1 idiag = 7 dE(Ry) = 10.655681993009310 residual = 12.468841054488395 939 ik = 45 is = 1 idiag = 8 dE(Ry) = 6.231648839830859 residual = 9.061518812607027 940 ik = 45 is = 1 idiag = 9 dE(Ry) = 6.735564607359019 residual = 9.254040260509806 941 ik = 45 is = 1 idiag = 10 dE(Ry) = 3.470403285667208 residual = 5.664505349280357 942 ik = 45 is = 1 idiag = 11 dE(Ry) = 1.555386388482854 residual = 2.823756162052076 943 ik = 45 is = 1 idiag = 12 dE(Ry) = 0.819834756607891 residual = 3.455757454849457 944 ik = 45 is = 1 idiag = 13 dE(Ry) = 0.390613921691343 residual = 0.902665386478815 945 ik = 45 is = 1 idiag = 14 dE(Ry) = 0.009894257097909 residual = 0.130823876359406 946 ik = 45 is = 1 idiag = 15 dE(Ry) = 0.000241596307158 residual = 0.018232364203080 947 ik = 45 is = 1 idiag = 16 dE(Ry) = 0.000004289765802 residual = 0.002122568332713 948 ik = 45 is = 1 idiag = 17 dE(Ry) = 0.000000049663318 residual = 0.000199992663709 949 ik = 45 is = 1 idiag = 18 dE(Ry) = 0.000000000425902 residual = 0.000015170860439 950 ik = 45 is = 1 idiag = 19 dE(Ry) = 0.000000000002447 residual = 0.000001140019618 951 ik = 45 is = 1 idiag = 20 dE(Ry) = 0.000000000000064 residual = 0.000000079834619 952 ik = 46 is = 1 idiag = 1 dE(Ry) = 241.589734057817594 residual = 262.875542266322100 953 ik = 46 is = 1 idiag = 2 dE(Ry) = 54.118787477027638 residual = 70.798424260927732 954 ik = 46 is = 1 idiag = 3 dE(Ry) = 71.751023950818421 residual = 83.611828497718164 955 ik = 46 is = 1 idiag = 4 dE(Ry) = 48.050920250001951 residual = 55.795694775998832 956 ik = 46 is = 1 idiag = 5 dE(Ry) = 30.922138213559634 residual = 35.657163406427784 957 ik = 46 is = 1 idiag = 6 dE(Ry) = 18.633446102132396 residual = 21.468652772107433 958 ik = 46 is = 1 idiag = 7 dE(Ry) = 10.565110322043536 residual = 12.360044563870444 959 ik = 46 is = 1 idiag = 8 dE(Ry) = 6.183917366020848 residual = 9.214651977081362 960 ik = 46 is = 1 idiag = 9 dE(Ry) = 6.380013987897157 residual = 9.108234603047297 961 ik = 46 is = 1 idiag = 10 dE(Ry) = 3.494779556757436 residual = 5.532751764446279 962 ik = 46 is = 1 idiag = 11 dE(Ry) = 1.779827722970205 residual = 2.817248970643675 963 ik = 46 is = 1 idiag = 12 dE(Ry) = 0.833026814621751 residual = 3.519359002414756 964 ik = 46 is = 1 idiag = 13 dE(Ry) = 0.323019913333258 residual = 0.809341094919485 965 ik = 46 is = 1 idiag = 14 dE(Ry) = 0.009397808323160 residual = 0.116724670146443 966 ik = 46 is = 1 idiag = 15 dE(Ry) = 0.000197748484181 residual = 0.016562767061421 967 ik = 46 is = 1 idiag = 16 dE(Ry) = 0.000003346786971 residual = 0.001787444911726 968 ik = 46 is = 1 idiag = 17 dE(Ry) = 0.000000034363638 residual = 0.000167030101395 969 ik = 46 is = 1 idiag = 18 dE(Ry) = 0.000000000299152 residual = 0.000013817837106 970 ik = 46 is = 1 idiag = 19 dE(Ry) = 0.000000000002029 residual = 0.000001002289286 971 ik = 46 is = 1 idiag = 20 dE(Ry) = 0.000000000000071 residual = 0.000000071105347 972 ik = 47 is = 1 idiag = 1 dE(Ry) = 241.617206645799229 residual = 262.836496581610618 973 ik = 47 is = 1 idiag = 2 dE(Ry) = 53.671286302856885 residual = 70.668706868637443 974 ik = 47 is = 1 idiag = 3 dE(Ry) = 71.779904310343397 residual = 83.672750957066143 975 ik = 47 is = 1 idiag = 4 dE(Ry) = 48.089431058811172 residual = 55.775246896900398 976 ik = 47 is = 1 idiag = 5 dE(Ry) = 31.069748921054895 residual = 35.627567773484344 977 ik = 47 is = 1 idiag = 6 dE(Ry) = 18.542025442837240 residual = 21.380298674510492 978 ik = 47 is = 1 idiag = 7 dE(Ry) = 10.665842011427465 residual = 12.500519698167148 979 ik = 47 is = 1 idiag = 8 dE(Ry) = 6.160036319643438 residual = 9.059925713321611 980 ik = 47 is = 1 idiag = 9 dE(Ry) = 6.630868691009189 residual = 9.231096820836925 981 ik = 47 is = 1 idiag = 10 dE(Ry) = 3.455952908733459 residual = 5.477612853588701 982 ik = 47 is = 1 idiag = 11 dE(Ry) = 1.764786312332133 residual = 2.713757969586342 983 ik = 47 is = 1 idiag = 12 dE(Ry) = 0.831475149537143 residual = 3.717353153370280 984 ik = 47 is = 1 idiag = 13 dE(Ry) = 0.423266798310836 residual = 0.888845188912332 985 ik = 47 is = 1 idiag = 14 dE(Ry) = 0.008895418167660 residual = 0.119927658033111 986 ik = 47 is = 1 idiag = 15 dE(Ry) = 0.000211018323778 residual = 0.016331981475837 987 ik = 47 is = 1 idiag = 16 dE(Ry) = 0.000003600835075 residual = 0.001921461847946 988 ik = 47 is = 1 idiag = 17 dE(Ry) = 0.000000043290187 residual = 0.000192492319231 989 ik = 47 is = 1 idiag = 18 dE(Ry) = 0.000000000408776 residual = 0.000014249673414 990 ik = 47 is = 1 idiag = 19 dE(Ry) = 0.000000000002221 residual = 0.000000992496330 991 ik = 47 is = 1 idiag = 20 dE(Ry) = 0.000000000000059 residual = 0.000000073531136 992 ik = 48 is = 1 idiag = 1 dE(Ry) = 241.760354424627678 residual = 262.929349210332362 993 ik = 48 is = 1 idiag = 2 dE(Ry) = 53.907075405137164 residual = 70.770866640401437 994 ik = 48 is = 1 idiag = 3 dE(Ry) = 71.653321490823686 residual = 83.559336110261683 995 ik = 48 is = 1 idiag = 4 dE(Ry) = 48.445478495613955 residual = 56.043510547379533 996 ik = 48 is = 1 idiag = 5 dE(Ry) = 30.932645421177781 residual = 35.560513107351568 997 ik = 48 is = 1 idiag = 6 dE(Ry) = 18.336095137631045 residual = 21.212222868655257 998 ik = 48 is = 1 idiag = 7 dE(Ry) = 10.601502075889350 residual = 12.379301724618113 999 ik = 48 is = 1 idiag = 8 dE(Ry) = 6.773344129954563 residual = 9.765824142827606 1000 ik = 48 is = 1 idiag = 9 dE(Ry) = 6.788868469323102 residual = 9.343511980642488 1001 ik = 48 is = 1 idiag = 10 dE(Ry) = 3.583758287085352 residual = 5.549457925784749 1002 ik = 48 is = 1 idiag = 11 dE(Ry) = 1.585347850017255 residual = 2.913460296022378 1003 ik = 48 is = 1 idiag = 12 dE(Ry) = 0.777448132606859 residual = 3.548966336025735 1004 ik = 48 is = 1 idiag = 13 dE(Ry) = 0.376122107167693 residual = 0.933733814801935 1005 ik = 48 is = 1 idiag = 14 dE(Ry) = 0.011712394985144 residual = 0.123639975742800 1006 ik = 48 is = 1 idiag = 15 dE(Ry) = 0.000221110121673 residual = 0.017234234669293 1007 ik = 48 is = 1 idiag = 16 dE(Ry) = 0.000003755232372 residual = 0.001898168718117 1008 ik = 48 is = 1 idiag = 17 dE(Ry) = 0.000000039441436 residual = 0.000183562236282 1009 ik = 48 is = 1 idiag = 18 dE(Ry) = 0.000000000352839 residual = 0.000013857395357 1010 ik = 48 is = 1 idiag = 19 dE(Ry) = 0.000000000002000 residual = 0.000000922071153 1011 ik = 48 is = 1 idiag = 20 dE(Ry) = 0.000000000000058 residual = 0.000000064522328 1012 ik = 49 is = 1 idiag = 1 dE(Ry) = 241.875632298926689 residual = 263.115594164553670 1013 ik = 49 is = 1 idiag = 2 dE(Ry) = 53.947976084736922 residual = 70.815997200420284 1014 ik = 49 is = 1 idiag = 3 dE(Ry) = 71.754518512916064 residual = 83.621667174838223 1015 ik = 49 is = 1 idiag = 4 dE(Ry) = 48.085556549049670 residual = 55.704198689375012 1016 ik = 49 is = 1 idiag = 5 dE(Ry) = 30.838881448593810 residual = 35.548415434348954 1017 ik = 49 is = 1 idiag = 6 dE(Ry) = 18.521765838384656 residual = 21.421234691495428 1018 ik = 49 is = 1 idiag = 7 dE(Ry) = 10.649485131280940 residual = 12.412502641894566 1019 ik = 49 is = 1 idiag = 8 dE(Ry) = 6.066714891938268 residual = 8.717144752753207 1020 ik = 49 is = 1 idiag = 9 dE(Ry) = 6.307351371551249 residual = 8.954814966020836 1021 ik = 49 is = 1 idiag = 10 dE(Ry) = 3.468552444808732 residual = 5.555091038277482 1022 ik = 49 is = 1 idiag = 11 dE(Ry) = 1.518174571715003 residual = 2.745548488690377 1023 ik = 49 is = 1 idiag = 12 dE(Ry) = 0.823373587656814 residual = 3.466155297293048 1024 ik = 49 is = 1 idiag = 13 dE(Ry) = 0.459587810994579 residual = 0.857946301080336 1025 ik = 49 is = 1 idiag = 14 dE(Ry) = 0.010411535482384 residual = 0.127139542711547 1026 ik = 49 is = 1 idiag = 15 dE(Ry) = 0.000221925810829 residual = 0.015823718603804 1027 ik = 49 is = 1 idiag = 16 dE(Ry) = 0.000003202690721 residual = 0.001751968869128 1028 ik = 49 is = 1 idiag = 17 dE(Ry) = 0.000000035571546 residual = 0.000176528032636 1029 ik = 49 is = 1 idiag = 18 dE(Ry) = 0.000000000336339 residual = 0.000013726870209 1030 ik = 49 is = 1 idiag = 19 dE(Ry) = 0.000000000001893 residual = 0.000001049542490 1031 ik = 49 is = 1 idiag = 20 dE(Ry) = 0.000000000000065 residual = 0.000000072327792 1032 ik = 50 is = 1 idiag = 1 dE(Ry) = 241.634761651049871 residual = 262.876553144701631 1033 ik = 50 is = 1 idiag = 2 dE(Ry) = 53.693715732168243 residual = 70.574804886077231 1034 ik = 50 is = 1 idiag = 3 dE(Ry) = 71.657566046274127 residual = 83.501954976220205 1035 ik = 50 is = 1 idiag = 4 dE(Ry) = 48.164157126920614 residual = 55.843212827105276 1036 ik = 50 is = 1 idiag = 5 dE(Ry) = 30.594406635786100 residual = 35.449257231234164 1037 ik = 50 is = 1 idiag = 6 dE(Ry) = 18.568435279045431 residual = 21.607806275160847 1038 ik = 50 is = 1 idiag = 7 dE(Ry) = 10.685040265769929 residual = 12.441301709628734 1039 ik = 50 is = 1 idiag = 8 dE(Ry) = 6.914978990849519 residual = 9.812885950805773 1040 ik = 50 is = 1 idiag = 9 dE(Ry) = 6.583930959815532 residual = 9.128337853089207 1041 ik = 50 is = 1 idiag = 10 dE(Ry) = 3.417712962431219 residual = 5.421234532471799 1042 ik = 50 is = 1 idiag = 11 dE(Ry) = 1.528249498726980 residual = 2.759389897177940 1043 ik = 50 is = 1 idiag = 12 dE(Ry) = 0.782887442899624 residual = 3.445427730409769 1044 ik = 50 is = 1 idiag = 13 dE(Ry) = 0.348990969513130 residual = 0.841228156763994 1045 ik = 50 is = 1 idiag = 14 dE(Ry) = 0.009417337910520 residual = 0.121460225699234 1046 ik = 50 is = 1 idiag = 15 dE(Ry) = 0.000224911581873 residual = 0.016485531150940 1047 ik = 50 is = 1 idiag = 16 dE(Ry) = 0.000003604070513 residual = 0.001768050176185 1048 ik = 50 is = 1 idiag = 17 dE(Ry) = 0.000000035969907 residual = 0.000176811839452 1049 ik = 50 is = 1 idiag = 18 dE(Ry) = 0.000000000324656 residual = 0.000012980179859 1050 ik = 50 is = 1 idiag = 19 dE(Ry) = 0.000000000001772 residual = 0.000000922686368 1051 ik = 50 is = 1 idiag = 20 dE(Ry) = 0.000000000000059 residual = 0.000000071381398 1052 ik = 51 is = 1 idiag = 1 dE(Ry) = 241.146807642969975 residual = 262.358956313460851 1053 ik = 51 is = 1 idiag = 2 dE(Ry) = 53.947796145777431 residual = 70.847378437432923 1054 ik = 51 is = 1 idiag = 3 dE(Ry) = 71.950764388316259 residual = 84.069008316202670 1055 ik = 51 is = 1 idiag = 4 dE(Ry) = 47.818395645801971 residual = 55.328866278276365 1056 ik = 51 is = 1 idiag = 5 dE(Ry) = 30.715391818866252 residual = 35.453403555972649 1057 ik = 51 is = 1 idiag = 6 dE(Ry) = 18.619904872332196 residual = 21.571039348839538 1058 ik = 51 is = 1 idiag = 7 dE(Ry) = 10.657509203460929 residual = 12.543538447746899 1059 ik = 51 is = 1 idiag = 8 dE(Ry) = 6.156880761945418 residual = 9.268498308016975 1060 ik = 51 is = 1 idiag = 9 dE(Ry) = 6.382471173378336 residual = 8.982164187369829 1061 ik = 51 is = 1 idiag = 10 dE(Ry) = 3.475432617801459 residual = 5.733635295751515 1062 ik = 51 is = 1 idiag = 11 dE(Ry) = 1.484033181758496 residual = 2.987962290776479 1063 ik = 51 is = 1 idiag = 12 dE(Ry) = 0.801859899232701 residual = 3.475006685532787 1064 ik = 51 is = 1 idiag = 13 dE(Ry) = 0.348988642825486 residual = 0.836247793361449 1065 ik = 51 is = 1 idiag = 14 dE(Ry) = 0.009224603266188 residual = 0.124957898195539 1066 ik = 51 is = 1 idiag = 15 dE(Ry) = 0.000215853042870 residual = 0.015410265627943 1067 ik = 51 is = 1 idiag = 16 dE(Ry) = 0.000002960376728 residual = 0.001627069830771 1068 ik = 51 is = 1 idiag = 17 dE(Ry) = 0.000000031603970 residual = 0.000170555273655 1069 ik = 51 is = 1 idiag = 18 dE(Ry) = 0.000000000315897 residual = 0.000013537135621 1070 ik = 51 is = 1 idiag = 19 dE(Ry) = 0.000000000001870 residual = 0.000000971019442 1071 ik = 51 is = 1 idiag = 20 dE(Ry) = 0.000000000000087 residual = 0.000000069895894 1072 ik = 52 is = 1 idiag = 1 dE(Ry) = 241.229109839977696 residual = 262.457171554691968 1073 ik = 52 is = 1 idiag = 2 dE(Ry) = 54.081060520753113 residual = 71.050052830668605 1074 ik = 52 is = 1 idiag = 3 dE(Ry) = 71.664855224075126 residual = 83.695987718587659 1075 ik = 52 is = 1 idiag = 4 dE(Ry) = 48.573220969247558 residual = 56.113394264026880 1076 ik = 52 is = 1 idiag = 5 dE(Ry) = 30.648533398768606 residual = 35.418625281308437 1077 ik = 52 is = 1 idiag = 6 dE(Ry) = 18.790508853849495 residual = 21.693175561575583 1078 ik = 52 is = 1 idiag = 7 dE(Ry) = 10.622089954063249 residual = 12.339680732291633 1079 ik = 52 is = 1 idiag = 8 dE(Ry) = 6.052036692906460 residual = 9.047837961241612 1080 ik = 52 is = 1 idiag = 9 dE(Ry) = 6.590338524539975 residual = 9.056369531322098 1081 ik = 52 is = 1 idiag = 10 dE(Ry) = 3.510071484464376 residual = 5.564357937908112 1082 ik = 52 is = 1 idiag = 11 dE(Ry) = 1.488544090932540 residual = 2.880274015174983 1083 ik = 52 is = 1 idiag = 12 dE(Ry) = 0.795157420409510 residual = 3.646306994470874 1084 ik = 52 is = 1 idiag = 13 dE(Ry) = 0.339374160547821 residual = 0.946390982535172 1085 ik = 52 is = 1 idiag = 14 dE(Ry) = 0.010788497999369 residual = 0.138546288271827 1086 ik = 52 is = 1 idiag = 15 dE(Ry) = 0.000269000398200 residual = 0.019971728892791 1087 ik = 52 is = 1 idiag = 16 dE(Ry) = 0.000005440990853 residual = 0.002539325669163 1088 ik = 52 is = 1 idiag = 17 dE(Ry) = 0.000000076385781 residual = 0.000270431872645 1089 ik = 52 is = 1 idiag = 18 dE(Ry) = 0.000000000768260 residual = 0.000019186786759 1090 ik = 52 is = 1 idiag = 19 dE(Ry) = 0.000000000003889 residual = 0.000001438553442 1091 ik = 52 is = 1 idiag = 20 dE(Ry) = 0.000000000000056 residual = 0.000000115778864 1092 ik = 52 is = 1 idiag = 21 dE(Ry) = 0.000000000000066 residual = 0.000000071466621 1093 ik = 53 is = 1 idiag = 1 dE(Ry) = 241.918933260350656 residual = 263.084932496420151 1094 ik = 53 is = 1 idiag = 2 dE(Ry) = 53.812921928226956 residual = 70.689615074500779 1095 ik = 53 is = 1 idiag = 3 dE(Ry) = 71.676831934268250 residual = 83.467873835759789 1096 ik = 53 is = 1 idiag = 4 dE(Ry) = 47.841019459439764 residual = 55.502349674928269 1097 ik = 53 is = 1 idiag = 5 dE(Ry) = 31.073921244539363 residual = 35.743379307312033 1098 ik = 53 is = 1 idiag = 6 dE(Ry) = 18.650635305703680 residual = 21.469138781420128 1099 ik = 53 is = 1 idiag = 7 dE(Ry) = 10.502431976292074 residual = 12.241386528887443 1100 ik = 53 is = 1 idiag = 8 dE(Ry) = 5.790787002424043 residual = 8.508295018304773 1101 ik = 53 is = 1 idiag = 9 dE(Ry) = 6.920049430369489 residual = 9.308238557282460 1102 ik = 53 is = 1 idiag = 10 dE(Ry) = 3.530373273335545 residual = 5.454000082565263 1103 ik = 53 is = 1 idiag = 11 dE(Ry) = 1.857976760467735 residual = 2.990068482008676 1104 ik = 53 is = 1 idiag = 12 dE(Ry) = 0.798265914423915 residual = 3.455674998158080 1105 ik = 53 is = 1 idiag = 13 dE(Ry) = 0.330408112357349 residual = 0.863191095439906 1106 ik = 53 is = 1 idiag = 14 dE(Ry) = 0.009639021694169 residual = 0.114919031999081 1107 ik = 53 is = 1 idiag = 15 dE(Ry) = 0.000191217365256 residual = 0.016229148396265 1108 ik = 53 is = 1 idiag = 16 dE(Ry) = 0.000003527877604 residual = 0.001952891678866 1109 ik = 53 is = 1 idiag = 17 dE(Ry) = 0.000000044686190 residual = 0.000208195036541 1110 ik = 53 is = 1 idiag = 18 dE(Ry) = 0.000000000466572 residual = 0.000015638083841 1111 ik = 53 is = 1 idiag = 19 dE(Ry) = 0.000000000002560 residual = 0.000001083946427 1112 ik = 53 is = 1 idiag = 20 dE(Ry) = 0.000000000000046 residual = 0.000000072319499 1113 ik = 54 is = 1 idiag = 1 dE(Ry) = 241.306680441125877 residual = 262.608007591875094 1114 ik = 54 is = 1 idiag = 2 dE(Ry) = 54.027414188069429 residual = 70.849310518195580 1115 ik = 54 is = 1 idiag = 3 dE(Ry) = 71.791462747534979 residual = 83.615132575527895 1116 ik = 54 is = 1 idiag = 4 dE(Ry) = 47.909843105735362 residual = 55.540917683230440 1117 ik = 54 is = 1 idiag = 5 dE(Ry) = 31.024608824960545 residual = 35.778199051304583 1118 ik = 54 is = 1 idiag = 6 dE(Ry) = 18.565849849453979 residual = 21.497098308268850 1119 ik = 54 is = 1 idiag = 7 dE(Ry) = 10.812023317412066 residual = 12.608503354042604 1120 ik = 54 is = 1 idiag = 8 dE(Ry) = 6.023018222922547 residual = 8.959767368685220 1121 ik = 54 is = 1 idiag = 9 dE(Ry) = 6.741267003513520 residual = 9.271845385748939 1122 ik = 54 is = 1 idiag = 10 dE(Ry) = 3.475120244150170 residual = 5.548163197236337 1123 ik = 54 is = 1 idiag = 11 dE(Ry) = 1.744318619204687 residual = 2.993682579220969 1124 ik = 54 is = 1 idiag = 12 dE(Ry) = 0.831496664940629 residual = 3.486413977725313 1125 ik = 54 is = 1 idiag = 13 dE(Ry) = 0.313480747742032 residual = 0.897243413545483 1126 ik = 54 is = 1 idiag = 14 dE(Ry) = 0.011810756228818 residual = 0.134411385979591 1127 ik = 54 is = 1 idiag = 15 dE(Ry) = 0.000227552334368 residual = 0.018303270273525 1128 ik = 54 is = 1 idiag = 16 dE(Ry) = 0.000004377174584 residual = 0.001998338424351 1129 ik = 54 is = 1 idiag = 17 dE(Ry) = 0.000000045784848 residual = 0.000179528185772 1130 ik = 54 is = 1 idiag = 18 dE(Ry) = 0.000000000344088 residual = 0.000014232281524 1131 ik = 54 is = 1 idiag = 19 dE(Ry) = 0.000000000002074 residual = 0.000000987744442 1132 ik = 54 is = 1 idiag = 20 dE(Ry) = 0.000000000000076 residual = 0.000000074105669 1133 ik = 55 is = 1 idiag = 1 dE(Ry) = 241.490812086015495 residual = 262.931503216655983 1134 ik = 55 is = 1 idiag = 2 dE(Ry) = 53.822207986989127 residual = 70.849550630522018 1135 ik = 55 is = 1 idiag = 3 dE(Ry) = 71.680789659539016 residual = 83.535309876102573 1136 ik = 55 is = 1 idiag = 4 dE(Ry) = 48.069436667971999 residual = 55.673593438896177 1137 ik = 55 is = 1 idiag = 5 dE(Ry) = 31.143829041545146 residual = 35.925838222735635 1138 ik = 55 is = 1 idiag = 6 dE(Ry) = 18.600662480058929 residual = 21.418344160407685 1139 ik = 55 is = 1 idiag = 7 dE(Ry) = 10.634639128508494 residual = 12.391628303910020 1140 ik = 55 is = 1 idiag = 8 dE(Ry) = 6.281914949269503 residual = 9.221949483225005 1141 ik = 55 is = 1 idiag = 9 dE(Ry) = 6.447527967388038 residual = 9.150113164751330 1142 ik = 55 is = 1 idiag = 10 dE(Ry) = 3.482448674661663 residual = 5.531928393690670 1143 ik = 55 is = 1 idiag = 11 dE(Ry) = 1.812483039871690 residual = 2.673585004182299 1144 ik = 55 is = 1 idiag = 12 dE(Ry) = 0.838139085457779 residual = 3.529201731961033 1145 ik = 55 is = 1 idiag = 13 dE(Ry) = 0.375437771203838 residual = 0.950642159881880 1146 ik = 55 is = 1 idiag = 14 dE(Ry) = 0.012176640041365 residual = 0.134703058517317 1147 ik = 55 is = 1 idiag = 15 dE(Ry) = 0.000246785975452 residual = 0.017246228054088 1148 ik = 55 is = 1 idiag = 16 dE(Ry) = 0.000003803939179 residual = 0.001908881154839 1149 ik = 55 is = 1 idiag = 17 dE(Ry) = 0.000000040522003 residual = 0.000184816341906 1150 ik = 55 is = 1 idiag = 18 dE(Ry) = 0.000000000372117 residual = 0.000015108322923 1151 ik = 55 is = 1 idiag = 19 dE(Ry) = 0.000000000002298 residual = 0.000001046094539 1152 ik = 55 is = 1 idiag = 20 dE(Ry) = 0.000000000000056 residual = 0.000000076083411 1153 ik = 56 is = 1 idiag = 1 dE(Ry) = 241.274093486736348 residual = 262.604107000206682 1154 ik = 56 is = 1 idiag = 2 dE(Ry) = 53.918769304430327 residual = 70.729328905983436 1155 ik = 56 is = 1 idiag = 3 dE(Ry) = 71.492658963546091 residual = 83.409058499087720 1156 ik = 56 is = 1 idiag = 4 dE(Ry) = 48.125119052393273 residual = 55.872806427368793 1157 ik = 56 is = 1 idiag = 5 dE(Ry) = 30.894141481059904 residual = 35.461391347457280 1158 ik = 56 is = 1 idiag = 6 dE(Ry) = 18.489187212898301 residual = 21.341229432144093 1159 ik = 56 is = 1 idiag = 7 dE(Ry) = 10.505807812653309 residual = 12.264297804557430 1160 ik = 56 is = 1 idiag = 8 dE(Ry) = 6.470715996909534 residual = 9.686364629872314 1161 ik = 56 is = 1 idiag = 9 dE(Ry) = 6.390037234900340 residual = 9.129437713093564 1162 ik = 56 is = 1 idiag = 10 dE(Ry) = 3.529078777961494 residual = 5.668138637048871 1163 ik = 56 is = 1 idiag = 11 dE(Ry) = 1.627723572109735 residual = 2.785119210093761 1164 ik = 56 is = 1 idiag = 12 dE(Ry) = 0.813326355066525 residual = 3.514267274127523 1165 ik = 56 is = 1 idiag = 13 dE(Ry) = 0.308264509649189 residual = 0.828411864295753 1166 ik = 56 is = 1 idiag = 14 dE(Ry) = 0.010037365234903 residual = 0.127315190857300 1167 ik = 56 is = 1 idiag = 15 dE(Ry) = 0.000223725636165 residual = 0.016280674396814 1168 ik = 56 is = 1 idiag = 16 dE(Ry) = 0.000003360976163 residual = 0.001769404802185 1169 ik = 56 is = 1 idiag = 17 dE(Ry) = 0.000000034709067 residual = 0.000175203803067 1170 ik = 56 is = 1 idiag = 18 dE(Ry) = 0.000000000311257 residual = 0.000012378478202 1171 ik = 56 is = 1 idiag = 19 dE(Ry) = 0.000000000001580 residual = 0.000000818800547 1172 ik = 56 is = 1 idiag = 20 dE(Ry) = 0.000000000000049 residual = 0.000000062715120 1173 ik = 57 is = 1 idiag = 1 dE(Ry) = 241.149406379566159 residual = 262.661436482043030 1174 ik = 57 is = 1 idiag = 2 dE(Ry) = 53.933698584887452 residual = 70.799446254553430 1175 ik = 57 is = 1 idiag = 3 dE(Ry) = 71.575790431006226 residual = 83.643896200656499 1176 ik = 57 is = 1 idiag = 4 dE(Ry) = 47.947459259789184 residual = 55.445105772608684 1177 ik = 57 is = 1 idiag = 5 dE(Ry) = 30.829253280191537 residual = 35.652942201047154 1178 ik = 57 is = 1 idiag = 6 dE(Ry) = 18.638650717477589 residual = 21.549747673744609 1179 ik = 57 is = 1 idiag = 7 dE(Ry) = 10.772674918807837 residual = 12.354528208350569 1180 ik = 57 is = 1 idiag = 8 dE(Ry) = 6.474331726057693 residual = 9.422631451029741 1181 ik = 57 is = 1 idiag = 9 dE(Ry) = 6.631508487740013 residual = 9.104340417006846 1182 ik = 57 is = 1 idiag = 10 dE(Ry) = 3.454244538119524 residual = 5.586138955832239 1183 ik = 57 is = 1 idiag = 11 dE(Ry) = 1.579135156784930 residual = 2.986088023504105 1184 ik = 57 is = 1 idiag = 12 dE(Ry) = 0.787672350822502 residual = 3.413780286234518 1185 ik = 57 is = 1 idiag = 13 dE(Ry) = 0.347755511861715 residual = 0.823338484317285 1186 ik = 57 is = 1 idiag = 14 dE(Ry) = 0.011734760819750 residual = 0.139199342156711 1187 ik = 57 is = 1 idiag = 15 dE(Ry) = 0.000273341949491 residual = 0.017803485860499 1188 ik = 57 is = 1 idiag = 16 dE(Ry) = 0.000004349627610 residual = 0.002097058630711 1189 ik = 57 is = 1 idiag = 17 dE(Ry) = 0.000000053365064 residual = 0.000205416774054 1190 ik = 57 is = 1 idiag = 18 dE(Ry) = 0.000000000462519 residual = 0.000014930474690 1191 ik = 57 is = 1 idiag = 19 dE(Ry) = 0.000000000002244 residual = 0.000001035715450 1192 ik = 57 is = 1 idiag = 20 dE(Ry) = 0.000000000000073 residual = 0.000000079406835 1193 ik = 58 is = 1 idiag = 1 dE(Ry) = 241.483728187388152 residual = 262.714953751390794 1194 ik = 58 is = 1 idiag = 2 dE(Ry) = 53.777007281806732 residual = 70.671013968516291 1195 ik = 58 is = 1 idiag = 3 dE(Ry) = 71.709483903372814 residual = 83.734509377785130 1196 ik = 58 is = 1 idiag = 4 dE(Ry) = 48.239415213929618 residual = 55.811107363795742 1197 ik = 58 is = 1 idiag = 5 dE(Ry) = 30.660344543590014 residual = 35.437796536850527 1198 ik = 58 is = 1 idiag = 6 dE(Ry) = 18.574381053715573 residual = 21.516826833670400 1199 ik = 58 is = 1 idiag = 7 dE(Ry) = 10.719493338166274 residual = 12.514866839445853 1200 ik = 58 is = 1 idiag = 8 dE(Ry) = 5.990793113800559 residual = 9.087316489875418 1201 ik = 58 is = 1 idiag = 9 dE(Ry) = 6.766960303141873 residual = 9.248008204424705 1202 ik = 58 is = 1 idiag = 10 dE(Ry) = 3.421536863039865 residual = 5.580835734943181 1203 ik = 58 is = 1 idiag = 11 dE(Ry) = 1.557341377892016 residual = 2.695975455512279 1204 ik = 58 is = 1 idiag = 12 dE(Ry) = 0.801135744141462 residual = 3.508784596706007 1205 ik = 58 is = 1 idiag = 13 dE(Ry) = 0.343037594247596 residual = 0.856577013646418 1206 ik = 58 is = 1 idiag = 14 dE(Ry) = 0.010896785246549 residual = 0.126091414768114 1207 ik = 58 is = 1 idiag = 15 dE(Ry) = 0.000233747830678 residual = 0.016882207708987 1208 ik = 58 is = 1 idiag = 16 dE(Ry) = 0.000003870638396 residual = 0.001892772846603 1209 ik = 58 is = 1 idiag = 17 dE(Ry) = 0.000000041735564 residual = 0.000182350069390 1210 ik = 58 is = 1 idiag = 18 dE(Ry) = 0.000000000359054 residual = 0.000013366711515 1211 ik = 58 is = 1 idiag = 19 dE(Ry) = 0.000000000001938 residual = 0.000000953546621 1212 ik = 58 is = 1 idiag = 20 dE(Ry) = 0.000000000000060 residual = 0.000000069363070 1213 ik = 59 is = 1 idiag = 1 dE(Ry) = 241.287839164727927 residual = 262.578181272123629 1214 ik = 59 is = 1 idiag = 2 dE(Ry) = 53.887640469354778 residual = 70.690462333960355 1215 ik = 59 is = 1 idiag = 3 dE(Ry) = 71.829952572470489 residual = 83.737944263872549 1216 ik = 59 is = 1 idiag = 4 dE(Ry) = 48.144579311287117 residual = 55.715185062672894 1217 ik = 59 is = 1 idiag = 5 dE(Ry) = 30.863202610001863 residual = 35.629877232430218 1218 ik = 59 is = 1 idiag = 6 dE(Ry) = 18.602382450590191 residual = 21.471529704059463 1219 ik = 59 is = 1 idiag = 7 dE(Ry) = 10.491446893428369 residual = 12.316842400143162 1220 ik = 59 is = 1 idiag = 8 dE(Ry) = 6.401079707121325 residual = 9.702313666910490 1221 ik = 59 is = 1 idiag = 9 dE(Ry) = 6.923044091181304 residual = 9.437844538032175 1222 ik = 59 is = 1 idiag = 10 dE(Ry) = 3.559593492668205 residual = 5.573792096513511 1223 ik = 59 is = 1 idiag = 11 dE(Ry) = 1.525774950110200 residual = 2.839764932410867 1224 ik = 59 is = 1 idiag = 12 dE(Ry) = 0.830762582662625 residual = 3.429999614899478 1225 ik = 59 is = 1 idiag = 13 dE(Ry) = 0.322186791978640 residual = 0.850073364223517 1226 ik = 59 is = 1 idiag = 14 dE(Ry) = 0.010912004088538 residual = 0.128172552706147 1227 ik = 59 is = 1 idiag = 15 dE(Ry) = 0.000224369385675 residual = 0.016851516222086 1228 ik = 59 is = 1 idiag = 16 dE(Ry) = 0.000003645812765 residual = 0.001827022020112 1229 ik = 59 is = 1 idiag = 17 dE(Ry) = 0.000000036963991 residual = 0.000183732325878 1230 ik = 59 is = 1 idiag = 18 dE(Ry) = 0.000000000363381 residual = 0.000014352982211 1231 ik = 59 is = 1 idiag = 19 dE(Ry) = 0.000000000002133 residual = 0.000001005712528 1232 ik = 59 is = 1 idiag = 20 dE(Ry) = 0.000000000000081 residual = 0.000000074501889 1233 ik = 60 is = 1 idiag = 1 dE(Ry) = 241.260718606330414 residual = 262.510371188857562 1234 ik = 60 is = 1 idiag = 2 dE(Ry) = 53.962597580579029 residual = 70.824807215219209 1235 ik = 60 is = 1 idiag = 3 dE(Ry) = 71.437780148913816 residual = 83.399702298392484 1236 ik = 60 is = 1 idiag = 4 dE(Ry) = 48.002177146322353 residual = 55.579440666452683 1237 ik = 60 is = 1 idiag = 5 dE(Ry) = 30.845634531128518 residual = 35.620618205590674 1238 ik = 60 is = 1 idiag = 6 dE(Ry) = 18.594494519700056 residual = 21.472588224128895 1239 ik = 60 is = 1 idiag = 7 dE(Ry) = 10.588249762333222 residual = 12.363784911201030 1240 ik = 60 is = 1 idiag = 8 dE(Ry) = 6.143133775975299 residual = 8.605087224480981 1241 ik = 60 is = 1 idiag = 9 dE(Ry) = 6.598684413597232 residual = 9.146749057154437 1242 ik = 60 is = 1 idiag = 10 dE(Ry) = 3.392317489382658 residual = 5.589706668728334 1243 ik = 60 is = 1 idiag = 11 dE(Ry) = 1.849628384336808 residual = 2.677695604366463 1244 ik = 60 is = 1 idiag = 12 dE(Ry) = 0.814148519021275 residual = 3.603221184159854 1245 ik = 60 is = 1 idiag = 13 dE(Ry) = 0.323040931650404 residual = 0.938502002174536 1246 ik = 60 is = 1 idiag = 14 dE(Ry) = 0.012983008148938 residual = 0.138737746858335 1247 ik = 60 is = 1 idiag = 15 dE(Ry) = 0.000252011596835 residual = 0.016393952111472 1248 ik = 60 is = 1 idiag = 16 dE(Ry) = 0.000003420394223 residual = 0.001841588409724 1249 ik = 60 is = 1 idiag = 17 dE(Ry) = 0.000000036846377 residual = 0.000174003697409 1250 ik = 60 is = 1 idiag = 18 dE(Ry) = 0.000000000320667 residual = 0.000013566117344 1251 ik = 60 is = 1 idiag = 19 dE(Ry) = 0.000000000001995 residual = 0.000000965594774 1252 ik = 60 is = 1 idiag = 20 dE(Ry) = 0.000000000000064 residual = 0.000000073119898 1253 ik = 61 is = 1 idiag = 1 dE(Ry) = 241.377233565790647 residual = 262.581361141736636 1254 ik = 61 is = 1 idiag = 2 dE(Ry) = 53.930893316296647 residual = 70.899250741708144 1255 ik = 61 is = 1 idiag = 3 dE(Ry) = 71.460096151738696 residual = 83.342566581327105 1256 ik = 61 is = 1 idiag = 4 dE(Ry) = 48.372619217729110 residual = 55.869931673398121 1257 ik = 61 is = 1 idiag = 5 dE(Ry) = 30.769629242925120 residual = 35.484838146155838 1258 ik = 61 is = 1 idiag = 6 dE(Ry) = 18.628765387629990 residual = 21.394924175493649 1259 ik = 61 is = 1 idiag = 7 dE(Ry) = 10.613428242109730 residual = 12.462719615805414 1260 ik = 61 is = 1 idiag = 8 dE(Ry) = 5.938987155364657 residual = 8.629226926867231 1261 ik = 61 is = 1 idiag = 9 dE(Ry) = 6.729623809238851 residual = 9.270951120358813 1262 ik = 61 is = 1 idiag = 10 dE(Ry) = 3.610307682939268 residual = 5.678676438034894 1263 ik = 61 is = 1 idiag = 11 dE(Ry) = 1.788117628767258 residual = 2.851593859024121 1264 ik = 61 is = 1 idiag = 12 dE(Ry) = 0.787286918723286 residual = 3.459362587813154 1265 ik = 61 is = 1 idiag = 13 dE(Ry) = 0.302464948530271 residual = 0.863674647270058 1266 ik = 61 is = 1 idiag = 14 dE(Ry) = 0.011015473271710 residual = 0.125042484448366 1267 ik = 61 is = 1 idiag = 15 dE(Ry) = 0.000219356044828 residual = 0.017506879607118 1268 ik = 61 is = 1 idiag = 16 dE(Ry) = 0.000003731529427 residual = 0.001845797195974 1269 ik = 61 is = 1 idiag = 17 dE(Ry) = 0.000000036979874 residual = 0.000184801859361 1270 ik = 61 is = 1 idiag = 18 dE(Ry) = 0.000000000356908 residual = 0.000014083898870 1271 ik = 61 is = 1 idiag = 19 dE(Ry) = 0.000000000002010 residual = 0.000001064271491 1272 ik = 61 is = 1 idiag = 20 dE(Ry) = 0.000000000000066 residual = 0.000000071796962 1273 ik = 62 is = 1 idiag = 1 dE(Ry) = 241.265553606825250 residual = 262.527269666800635 1274 ik = 62 is = 1 idiag = 2 dE(Ry) = 53.856831696760594 residual = 70.730774977894271 1275 ik = 62 is = 1 idiag = 3 dE(Ry) = 71.422430763520509 residual = 83.381766522898218 1276 ik = 62 is = 1 idiag = 4 dE(Ry) = 48.197025047326790 residual = 55.795231907951539 1277 ik = 62 is = 1 idiag = 5 dE(Ry) = 30.995177061125162 residual = 35.828230442408078 1278 ik = 62 is = 1 idiag = 6 dE(Ry) = 18.663102103220872 residual = 21.372864549125605 1279 ik = 62 is = 1 idiag = 7 dE(Ry) = 10.484654650271080 residual = 12.288233609897404 1280 ik = 62 is = 1 idiag = 8 dE(Ry) = 6.481289997872294 residual = 9.635196956081382 1281 ik = 62 is = 1 idiag = 9 dE(Ry) = 6.814291998237007 residual = 9.372705759146669 1282 ik = 62 is = 1 idiag = 10 dE(Ry) = 3.451676280896376 residual = 5.589577134059803 1283 ik = 62 is = 1 idiag = 11 dE(Ry) = 1.521855251459623 residual = 2.752345674493589 1284 ik = 62 is = 1 idiag = 12 dE(Ry) = 0.748005684699102 residual = 3.584383685555508 1285 ik = 62 is = 1 idiag = 13 dE(Ry) = 0.361280131539849 residual = 0.978188165420026 1286 ik = 62 is = 1 idiag = 14 dE(Ry) = 0.014545310923851 residual = 0.141284231257452 1287 ik = 62 is = 1 idiag = 15 dE(Ry) = 0.000268520790244 residual = 0.016551405365450 1288 ik = 62 is = 1 idiag = 16 dE(Ry) = 0.000003768158941 residual = 0.001928583755338 1289 ik = 62 is = 1 idiag = 17 dE(Ry) = 0.000000042143801 residual = 0.000191794599827 1290 ik = 62 is = 1 idiag = 18 dE(Ry) = 0.000000000383713 residual = 0.000014608025806 1291 ik = 62 is = 1 idiag = 19 dE(Ry) = 0.000000000002210 residual = 0.000000989407969 1292 ik = 62 is = 1 idiag = 20 dE(Ry) = 0.000000000000061 residual = 0.000000076571516 1293 ik = 63 is = 1 idiag = 1 dE(Ry) = 242.082631487080675 residual = 263.395899733539466 1294 ik = 63 is = 1 idiag = 2 dE(Ry) = 53.933423939544241 residual = 70.661364488412758 1295 ik = 63 is = 1 idiag = 3 dE(Ry) = 71.696724665838730 residual = 83.647524644867786 1296 ik = 63 is = 1 idiag = 4 dE(Ry) = 48.288003034972277 residual = 55.611429232082479 1297 ik = 63 is = 1 idiag = 5 dE(Ry) = 30.502228229287468 residual = 35.212108734862014 1298 ik = 63 is = 1 idiag = 6 dE(Ry) = 18.747299382411754 residual = 21.541200575948299 1299 ik = 63 is = 1 idiag = 7 dE(Ry) = 10.655660130432503 residual = 12.612611627788777 1300 ik = 63 is = 1 idiag = 8 dE(Ry) = 6.600611271845851 residual = 9.774359429259764 1301 ik = 63 is = 1 idiag = 9 dE(Ry) = 6.448855067887314 residual = 9.052791476998928 1302 ik = 63 is = 1 idiag = 10 dE(Ry) = 3.551041576558759 residual = 5.635467208909291 1303 ik = 63 is = 1 idiag = 11 dE(Ry) = 1.824820997814470 residual = 2.896871139726959 1304 ik = 63 is = 1 idiag = 12 dE(Ry) = 0.825487205294185 residual = 3.445793479781857 1305 ik = 63 is = 1 idiag = 13 dE(Ry) = 0.368671187899881 residual = 0.975546140809325 1306 ik = 63 is = 1 idiag = 14 dE(Ry) = 0.013501960512019 residual = 0.156762016854979 1307 ik = 63 is = 1 idiag = 15 dE(Ry) = 0.000307267865603 residual = 0.018268357427151 1308 ik = 63 is = 1 idiag = 16 dE(Ry) = 0.000004025026978 residual = 0.001839268639017 1309 ik = 63 is = 1 idiag = 17 dE(Ry) = 0.000000038539380 residual = 0.000192260693970 1310 ik = 63 is = 1 idiag = 18 dE(Ry) = 0.000000000403775 residual = 0.000016437423054 1311 ik = 63 is = 1 idiag = 19 dE(Ry) = 0.000000000002894 residual = 0.000001162562777 1312 ik = 63 is = 1 idiag = 20 dE(Ry) = 0.000000000000075 residual = 0.000000087566795 1313 ik = 64 is = 1 idiag = 1 dE(Ry) = 241.456759347770515 residual = 262.832370741566422 1314 ik = 64 is = 1 idiag = 2 dE(Ry) = 53.808603116565052 residual = 70.726653248231145 1315 ik = 64 is = 1 idiag = 3 dE(Ry) = 71.576925015145093 residual = 83.425116458749415 1316 ik = 64 is = 1 idiag = 4 dE(Ry) = 48.369952032389847 residual = 55.862172246301945 1317 ik = 64 is = 1 idiag = 5 dE(Ry) = 30.683395697267493 residual = 35.404630381307008 1318 ik = 64 is = 1 idiag = 6 dE(Ry) = 18.514996357133796 residual = 21.500403915687237 1319 ik = 64 is = 1 idiag = 7 dE(Ry) = 10.606166801865053 residual = 12.449310079240719 1320 ik = 64 is = 1 idiag = 8 dE(Ry) = 6.206134832020959 residual = 8.587048738952905 1321 ik = 64 is = 1 idiag = 9 dE(Ry) = 6.720656393533149 residual = 9.284332725568598 1322 ik = 64 is = 1 idiag = 10 dE(Ry) = 3.525890647795220 residual = 5.694865723539195 1323 ik = 64 is = 1 idiag = 11 dE(Ry) = 1.581763335235824 residual = 2.975985318313461 1324 ik = 64 is = 1 idiag = 12 dE(Ry) = 0.807975880520633 residual = 3.443721354899264 1325 ik = 64 is = 1 idiag = 13 dE(Ry) = 0.303388174680430 residual = 0.870741318733577 1326 ik = 64 is = 1 idiag = 14 dE(Ry) = 0.011365612866242 residual = 0.130341398811619 1327 ik = 64 is = 1 idiag = 15 dE(Ry) = 0.000232016889379 residual = 0.015963720318261 1328 ik = 64 is = 1 idiag = 16 dE(Ry) = 0.000003351147384 residual = 0.001664336375680 1329 ik = 64 is = 1 idiag = 17 dE(Ry) = 0.000000030273974 residual = 0.000164509705905 1330 ik = 64 is = 1 idiag = 18 dE(Ry) = 0.000000000278613 residual = 0.000012282323228 1331 ik = 64 is = 1 idiag = 19 dE(Ry) = 0.000000000001578 residual = 0.000000883770961 1332 ik = 64 is = 1 idiag = 20 dE(Ry) = 0.000000000000075 residual = 0.000000069497868 1333 ik = 65 is = 1 idiag = 1 dE(Ry) = 241.425176790544555 residual = 262.655924819679228 1334 ik = 65 is = 1 idiag = 2 dE(Ry) = 54.114117059563625 residual = 70.860135034338697 1335 ik = 65 is = 1 idiag = 3 dE(Ry) = 71.650226661957959 residual = 83.520374574817666 1336 ik = 65 is = 1 idiag = 4 dE(Ry) = 48.016226408408215 residual = 55.635370238361759 1337 ik = 65 is = 1 idiag = 5 dE(Ry) = 30.612269078343573 residual = 35.299023379224842 1338 ik = 65 is = 1 idiag = 6 dE(Ry) = 18.617340327866192 residual = 21.444448891695895 1339 ik = 65 is = 1 idiag = 7 dE(Ry) = 10.602342815633518 residual = 12.307384756710807 1340 ik = 65 is = 1 idiag = 8 dE(Ry) = 6.102650296592520 residual = 8.987678774498004 1341 ik = 65 is = 1 idiag = 9 dE(Ry) = 6.642191470709879 residual = 8.972022454369958 1342 ik = 65 is = 1 idiag = 10 dE(Ry) = 3.470428994692030 residual = 5.494143191438881 1343 ik = 65 is = 1 idiag = 11 dE(Ry) = 1.915751311565945 residual = 2.752430335981238 1344 ik = 65 is = 1 idiag = 12 dE(Ry) = 0.791869619940260 residual = 3.395023297508399 1345 ik = 65 is = 1 idiag = 13 dE(Ry) = 0.300109053079064 residual = 0.838614187257408 1346 ik = 65 is = 1 idiag = 14 dE(Ry) = 0.010189024482413 residual = 0.125740902918004 1347 ik = 65 is = 1 idiag = 15 dE(Ry) = 0.000217468476669 residual = 0.016169371133746 1348 ik = 65 is = 1 idiag = 16 dE(Ry) = 0.000003291423732 residual = 0.001706550014814 1349 ik = 65 is = 1 idiag = 17 dE(Ry) = 0.000000031259866 residual = 0.000160204589744 1350 ik = 65 is = 1 idiag = 18 dE(Ry) = 0.000000000277333 residual = 0.000013392595477 1351 ik = 65 is = 1 idiag = 19 dE(Ry) = 0.000000000001801 residual = 0.000000997729317 1352 ik = 65 is = 1 idiag = 20 dE(Ry) = 0.000000000000060 residual = 0.000000068084673 1353 ik = 66 is = 1 idiag = 1 dE(Ry) = 241.348922923732033 residual = 262.723409859881201 1354 ik = 66 is = 1 idiag = 2 dE(Ry) = 53.861279427694683 residual = 70.820884181948799 1355 ik = 66 is = 1 idiag = 3 dE(Ry) = 71.779974574853924 residual = 83.525194942690405 1356 ik = 66 is = 1 idiag = 4 dE(Ry) = 48.186070431303108 residual = 55.645527991002773 1357 ik = 66 is = 1 idiag = 5 dE(Ry) = 31.221129542197303 residual = 36.010257675875970 1358 ik = 66 is = 1 idiag = 6 dE(Ry) = 18.480107116274958 residual = 21.288252030125683 1359 ik = 66 is = 1 idiag = 7 dE(Ry) = 10.579113718904535 residual = 12.396110986431562 1360 ik = 66 is = 1 idiag = 8 dE(Ry) = 5.894558495801039 residual = 8.109873583454931 1361 ik = 66 is = 1 idiag = 9 dE(Ry) = 6.760129564858511 residual = 9.384713724285968 1362 ik = 66 is = 1 idiag = 10 dE(Ry) = 3.478005882991392 residual = 5.502277086600540 1363 ik = 66 is = 1 idiag = 11 dE(Ry) = 1.555193889321083 residual = 2.665845202850863 1364 ik = 66 is = 1 idiag = 12 dE(Ry) = 0.817928805478020 residual = 3.428221167836645 1365 ik = 66 is = 1 idiag = 13 dE(Ry) = 0.278100574920709 residual = 0.860028286190159 1366 ik = 66 is = 1 idiag = 14 dE(Ry) = 0.010688670024802 residual = 0.125843391738734 1367 ik = 66 is = 1 idiag = 15 dE(Ry) = 0.000212427807013 residual = 0.018223565973687 1368 ik = 66 is = 1 idiag = 16 dE(Ry) = 0.000004287324553 residual = 0.002004547322835 1369 ik = 66 is = 1 idiag = 17 dE(Ry) = 0.000000045851219 residual = 0.000194080496037 1370 ik = 66 is = 1 idiag = 18 dE(Ry) = 0.000000000385078 residual = 0.000014243367848 1371 ik = 66 is = 1 idiag = 19 dE(Ry) = 0.000000000002026 residual = 0.000000933158034 1372 ik = 66 is = 1 idiag = 20 dE(Ry) = 0.000000000000073 residual = 0.000000068793294 1373 ik = 67 is = 1 idiag = 1 dE(Ry) = 241.284214623698603 residual = 262.596048651541935 1374 ik = 67 is = 1 idiag = 2 dE(Ry) = 53.896278529699146 residual = 70.900451338638163 1375 ik = 67 is = 1 idiag = 3 dE(Ry) = 71.706827765212495 residual = 83.689814498156039 1376 ik = 67 is = 1 idiag = 4 dE(Ry) = 48.122024843050198 residual = 55.910492416000579 1377 ik = 67 is = 1 idiag = 5 dE(Ry) = 31.107938860234114 residual = 35.807012591105888 1378 ik = 67 is = 1 idiag = 6 dE(Ry) = 18.318402585277880 residual = 21.190697173333970 1379 ik = 67 is = 1 idiag = 7 dE(Ry) = 10.700379265097546 residual = 12.445471285330601 1380 ik = 67 is = 1 idiag = 8 dE(Ry) = 6.335464710399665 residual = 9.597446453338513 1381 ik = 67 is = 1 idiag = 9 dE(Ry) = 7.180955760364092 residual = 9.583311684527867 1382 ik = 67 is = 1 idiag = 10 dE(Ry) = 3.538323223792065 residual = 5.579798731925576 1383 ik = 67 is = 1 idiag = 11 dE(Ry) = 2.082167261678877 residual = 2.791813877754894 1384 ik = 67 is = 1 idiag = 12 dE(Ry) = 0.753426223577074 residual = 3.478627693612602 1385 ik = 67 is = 1 idiag = 13 dE(Ry) = 0.283068581281202 residual = 0.892183361682400 1386 ik = 67 is = 1 idiag = 14 dE(Ry) = 0.012456105786681 residual = 0.137986606983403 1387 ik = 67 is = 1 idiag = 15 dE(Ry) = 0.000260178549932 residual = 0.017644413771607 1388 ik = 67 is = 1 idiag = 16 dE(Ry) = 0.000003936312650 residual = 0.001952071845685 1389 ik = 67 is = 1 idiag = 17 dE(Ry) = 0.000000042331163 residual = 0.000195410347317 1390 ik = 67 is = 1 idiag = 18 dE(Ry) = 0.000000000393928 residual = 0.000014588345562 1391 ik = 67 is = 1 idiag = 19 dE(Ry) = 0.000000000002143 residual = 0.000001014177062 1392 ik = 67 is = 1 idiag = 20 dE(Ry) = 0.000000000000068 residual = 0.000000081531152 1393 ik = 68 is = 1 idiag = 1 dE(Ry) = 241.316630053187595 residual = 262.490153152070889 1394 ik = 68 is = 1 idiag = 2 dE(Ry) = 54.001523460234750 residual = 70.771735725020022 1395 ik = 68 is = 1 idiag = 3 dE(Ry) = 71.409252094390780 residual = 83.343605990086417 1396 ik = 68 is = 1 idiag = 4 dE(Ry) = 48.003981516741391 residual = 55.788128904445216 1397 ik = 68 is = 1 idiag = 5 dE(Ry) = 30.635949267051082 residual = 35.395590186577444 1398 ik = 68 is = 1 idiag = 6 dE(Ry) = 18.343369101399436 residual = 21.343749201875042 1399 ik = 68 is = 1 idiag = 7 dE(Ry) = 10.914535414720101 residual = 12.625924126597397 1400 ik = 68 is = 1 idiag = 8 dE(Ry) = 5.773341533466404 residual = 7.727848563574474 1401 ik = 68 is = 1 idiag = 9 dE(Ry) = 6.791295385711566 residual = 9.265968607301055 1402 ik = 68 is = 1 idiag = 10 dE(Ry) = 3.549465289377109 residual = 5.714415940516372 1403 ik = 68 is = 1 idiag = 11 dE(Ry) = 1.858219427792716 residual = 2.863615749223320 1404 ik = 68 is = 1 idiag = 12 dE(Ry) = 0.808861323066690 residual = 3.437456386925238 1405 ik = 68 is = 1 idiag = 13 dE(Ry) = 0.258909358896908 residual = 0.815944949327748 1406 ik = 68 is = 1 idiag = 14 dE(Ry) = 0.009367540734442 residual = 0.112030691941366 1407 ik = 68 is = 1 idiag = 15 dE(Ry) = 0.000186477353732 residual = 0.013850053111351 1408 ik = 68 is = 1 idiag = 16 dE(Ry) = 0.000002627465577 residual = 0.001563984411500 1409 ik = 68 is = 1 idiag = 17 dE(Ry) = 0.000000028446037 residual = 0.000162780815282 1410 ik = 68 is = 1 idiag = 18 dE(Ry) = 0.000000000279646 residual = 0.000012522500708 1411 ik = 68 is = 1 idiag = 19 dE(Ry) = 0.000000000001604 residual = 0.000000836719508 1412 ik = 68 is = 1 idiag = 20 dE(Ry) = 0.000000000000060 residual = 0.000000059756788 1413 ik = 69 is = 1 idiag = 1 dE(Ry) = 241.802411407556320 residual = 262.930951702561401 1414 ik = 69 is = 1 idiag = 2 dE(Ry) = 54.028330091517148 residual = 70.884764420825135 1415 ik = 69 is = 1 idiag = 3 dE(Ry) = 71.614168688648761 residual = 83.417057394960310 1416 ik = 69 is = 1 idiag = 4 dE(Ry) = 48.135559099334827 residual = 55.913918632020817 1417 ik = 69 is = 1 idiag = 5 dE(Ry) = 30.822810875283949 residual = 35.595222839059794 1418 ik = 69 is = 1 idiag = 6 dE(Ry) = 18.631294111118869 residual = 21.649010113315050 1419 ik = 69 is = 1 idiag = 7 dE(Ry) = 10.634610217828804 residual = 12.365014375604137 1420 ik = 69 is = 1 idiag = 8 dE(Ry) = 5.798834213091363 residual = 8.543585383319638 1421 ik = 69 is = 1 idiag = 9 dE(Ry) = 6.614409902838743 residual = 9.322304075068903 1422 ik = 69 is = 1 idiag = 10 dE(Ry) = 3.511940694930151 residual = 5.591339912189752 1423 ik = 69 is = 1 idiag = 11 dE(Ry) = 1.729115612027486 residual = 2.886664221355772 1424 ik = 69 is = 1 idiag = 12 dE(Ry) = 0.814081891508092 residual = 3.365825394644208 1425 ik = 69 is = 1 idiag = 13 dE(Ry) = 0.253108891458724 residual = 0.859723295875390 1426 ik = 69 is = 1 idiag = 14 dE(Ry) = 0.011265050862875 residual = 0.128175033623720 1427 ik = 69 is = 1 idiag = 15 dE(Ry) = 0.000231758312618 residual = 0.015043366511253 1428 ik = 69 is = 1 idiag = 16 dE(Ry) = 0.000002790272973 residual = 0.001654433858450 1429 ik = 69 is = 1 idiag = 17 dE(Ry) = 0.000000031004724 residual = 0.000161256978486 1430 ik = 69 is = 1 idiag = 18 dE(Ry) = 0.000000000282216 residual = 0.000012414567220 1431 ik = 69 is = 1 idiag = 19 dE(Ry) = 0.000000000001629 residual = 0.000000880204579 1432 ik = 69 is = 1 idiag = 20 dE(Ry) = 0.000000000000061 residual = 0.000000064265838 1433 ik = 70 is = 1 idiag = 1 dE(Ry) = 241.622086880824440 residual = 262.877888869041897 1434 ik = 70 is = 1 idiag = 2 dE(Ry) = 53.971462361476085 residual = 70.720908550261811 1435 ik = 70 is = 1 idiag = 3 dE(Ry) = 71.626328564544650 residual = 83.303793167530941 1436 ik = 70 is = 1 idiag = 4 dE(Ry) = 48.002690951230008 residual = 55.590806825585389 1437 ik = 70 is = 1 idiag = 5 dE(Ry) = 30.830973751107450 residual = 35.583771934438033 1438 ik = 70 is = 1 idiag = 6 dE(Ry) = 18.544336756327695 residual = 21.358658503993862 1439 ik = 70 is = 1 idiag = 7 dE(Ry) = 10.729485378909491 residual = 12.490376670494321 1440 ik = 70 is = 1 idiag = 8 dE(Ry) = 5.827434706478498 residual = 8.503438517461943 1441 ik = 70 is = 1 idiag = 9 dE(Ry) = 6.435538972812771 residual = 9.105841851251878 1442 ik = 70 is = 1 idiag = 10 dE(Ry) = 3.493815841120941 residual = 5.513984954203404 1443 ik = 70 is = 1 idiag = 11 dE(Ry) = 1.580286030474034 residual = 2.760845726495580 1444 ik = 70 is = 1 idiag = 12 dE(Ry) = 0.767491756988896 residual = 3.461137669995988 1445 ik = 70 is = 1 idiag = 13 dE(Ry) = 0.307412501762398 residual = 0.949774741084299 1446 ik = 70 is = 1 idiag = 14 dE(Ry) = 0.012707895422720 residual = 0.131324577068020 1447 ik = 70 is = 1 idiag = 15 dE(Ry) = 0.000246578270751 residual = 0.016676927581562 1448 ik = 70 is = 1 idiag = 16 dE(Ry) = 0.000003790192543 residual = 0.001882185521395 1449 ik = 70 is = 1 idiag = 17 dE(Ry) = 0.000000040447468 residual = 0.000181548747069 1450 ik = 70 is = 1 idiag = 18 dE(Ry) = 0.000000000352851 residual = 0.000014200021453 1451 ik = 70 is = 1 idiag = 19 dE(Ry) = 0.000000000002143 residual = 0.000001060816540 1452 ik = 70 is = 1 idiag = 20 dE(Ry) = 0.000000000000071 residual = 0.000000080098780 1453 ik = 71 is = 1 idiag = 1 dE(Ry) = 241.400667157748160 residual = 262.708099652315184 1454 ik = 71 is = 1 idiag = 2 dE(Ry) = 53.889886947826312 residual = 70.649062331947661 1455 ik = 71 is = 1 idiag = 3 dE(Ry) = 71.540708023487383 residual = 83.556061739419590 1456 ik = 71 is = 1 idiag = 4 dE(Ry) = 47.934811881425787 residual = 55.478367846903680 1457 ik = 71 is = 1 idiag = 5 dE(Ry) = 30.787533267575576 residual = 35.508798373473603 1458 ik = 71 is = 1 idiag = 6 dE(Ry) = 18.636736222581092 residual = 21.520042356939818 1459 ik = 71 is = 1 idiag = 7 dE(Ry) = 10.713881238428401 residual = 12.539601968223133 1460 ik = 71 is = 1 idiag = 8 dE(Ry) = 7.013678953920147 residual = 10.289560425326304 1461 ik = 71 is = 1 idiag = 9 dE(Ry) = 6.455887177722246 residual = 9.018204237074954 1462 ik = 71 is = 1 idiag = 10 dE(Ry) = 3.524705785702979 residual = 5.599126904857235 1463 ik = 71 is = 1 idiag = 11 dE(Ry) = 1.842997035039636 residual = 2.856301302942718 1464 ik = 71 is = 1 idiag = 12 dE(Ry) = 0.811525322145023 residual = 3.531991411134393 1465 ik = 71 is = 1 idiag = 13 dE(Ry) = 0.307421190141098 residual = 0.880275555933385 1466 ik = 71 is = 1 idiag = 14 dE(Ry) = 0.011301969015407 residual = 0.140261274127616 1467 ik = 71 is = 1 idiag = 15 dE(Ry) = 0.000268321340560 residual = 0.017921610834291 1468 ik = 71 is = 1 idiag = 16 dE(Ry) = 0.000004176949238 residual = 0.001947832869663 1469 ik = 71 is = 1 idiag = 17 dE(Ry) = 0.000000039987075 residual = 0.000173317447086 1470 ik = 71 is = 1 idiag = 18 dE(Ry) = 0.000000000328700 residual = 0.000013464218705 1471 ik = 71 is = 1 idiag = 19 dE(Ry) = 0.000000000002083 residual = 0.000001012158910 1472 ik = 71 is = 1 idiag = 20 dE(Ry) = 0.000000000000069 residual = 0.000000071216017 1473 ik = 72 is = 1 idiag = 1 dE(Ry) = 241.761656347812618 residual = 262.983234020539555 1474 ik = 72 is = 1 idiag = 2 dE(Ry) = 54.020485285342971 residual = 70.876344002579557 1475 ik = 72 is = 1 idiag = 3 dE(Ry) = 71.718218152385901 residual = 83.668874911610573 1476 ik = 72 is = 1 idiag = 4 dE(Ry) = 47.883536659477429 residual = 55.451177053478730 1477 ik = 72 is = 1 idiag = 5 dE(Ry) = 31.136429579863432 residual = 35.905470285695067 1478 ik = 72 is = 1 idiag = 6 dE(Ry) = 18.688035354030205 residual = 21.542389880179496 1479 ik = 72 is = 1 idiag = 7 dE(Ry) = 10.622291174754787 residual = 12.434558354733580 1480 ik = 72 is = 1 idiag = 8 dE(Ry) = 6.081888504871357 residual = 8.691554044343439 1481 ik = 72 is = 1 idiag = 9 dE(Ry) = 6.650904486950675 residual = 9.330294973485641 1482 ik = 72 is = 1 idiag = 10 dE(Ry) = 3.478027630608580 residual = 5.618581030331396 1483 ik = 72 is = 1 idiag = 11 dE(Ry) = 1.627575368289536 residual = 2.821479400063679 1484 ik = 72 is = 1 idiag = 12 dE(Ry) = 0.775065533138785 residual = 3.439680720461270 1485 ik = 72 is = 1 idiag = 13 dE(Ry) = 0.264204278306355 residual = 0.855303697568372 1486 ik = 72 is = 1 idiag = 14 dE(Ry) = 0.011256248151967 residual = 0.133469776283182 1487 ik = 72 is = 1 idiag = 15 dE(Ry) = 0.000260717307101 residual = 0.018545737711285 1488 ik = 72 is = 1 idiag = 16 dE(Ry) = 0.000004516543349 residual = 0.001826633778580 1489 ik = 72 is = 1 idiag = 17 dE(Ry) = 0.000000043246420 residual = 0.000204233527008 1490 ik = 72 is = 1 idiag = 18 dE(Ry) = 0.000000000441797 residual = 0.000015004551468 1491 ik = 72 is = 1 idiag = 19 dE(Ry) = 0.000000000002362 residual = 0.000001002438197 1492 ik = 72 is = 1 idiag = 20 dE(Ry) = 0.000000000000064 residual = 0.000000069126506 1493 ik = 73 is = 1 idiag = 1 dE(Ry) = 241.860769884923343 residual = 263.116419914546270 1494 ik = 73 is = 1 idiag = 2 dE(Ry) = 53.833701836151363 residual = 70.786300291463050 1495 ik = 73 is = 1 idiag = 3 dE(Ry) = 71.825365472429695 residual = 83.725739166840427 1496 ik = 73 is = 1 idiag = 4 dE(Ry) = 48.004614303104759 residual = 55.662317454879279 1497 ik = 73 is = 1 idiag = 5 dE(Ry) = 30.947312503349949 residual = 35.673774652790087 1498 ik = 73 is = 1 idiag = 6 dE(Ry) = 18.521229306364063 residual = 21.342732200578805 1499 ik = 73 is = 1 idiag = 7 dE(Ry) = 10.779917910352347 residual = 12.461505909655228 1500 ik = 73 is = 1 idiag = 8 dE(Ry) = 6.274561334250468 residual = 9.195551139267877 1501 ik = 73 is = 1 idiag = 9 dE(Ry) = 6.539416814585332 residual = 9.070756983835963 1502 ik = 73 is = 1 idiag = 10 dE(Ry) = 3.463726740007617 residual = 5.615236843342092 1503 ik = 73 is = 1 idiag = 11 dE(Ry) = 1.726850135670027 residual = 2.796423602368642 1504 ik = 73 is = 1 idiag = 12 dE(Ry) = 0.744707619691323 residual = 3.578606672654769 1505 ik = 73 is = 1 idiag = 13 dE(Ry) = 0.310899426163796 residual = 0.992948073608580 1506 ik = 73 is = 1 idiag = 14 dE(Ry) = 0.015608471083142 residual = 0.153791621129252 1507 ik = 73 is = 1 idiag = 15 dE(Ry) = 0.000323425948374 residual = 0.018207444306344 1508 ik = 73 is = 1 idiag = 16 dE(Ry) = 0.000004312551500 residual = 0.002021570531034 1509 ik = 73 is = 1 idiag = 17 dE(Ry) = 0.000000048368227 residual = 0.000205750165643 1510 ik = 73 is = 1 idiag = 18 dE(Ry) = 0.000000000465978 residual = 0.000016354394571 1511 ik = 73 is = 1 idiag = 19 dE(Ry) = 0.000000000002673 residual = 0.000001124032192 1512 ik = 73 is = 1 idiag = 20 dE(Ry) = 0.000000000000073 residual = 0.000000084731765 1513 ik = 74 is = 1 idiag = 1 dE(Ry) = 241.522168181923462 residual = 262.802333953630466 1514 ik = 74 is = 1 idiag = 2 dE(Ry) = 53.909844865448775 residual = 70.862616697075040 1515 ik = 74 is = 1 idiag = 3 dE(Ry) = 71.402802226166557 residual = 83.305341773659435 1516 ik = 74 is = 1 idiag = 4 dE(Ry) = 48.519692176838390 residual = 55.883829303173783 1517 ik = 74 is = 1 idiag = 5 dE(Ry) = 30.657291008067432 residual = 35.212463248738736 1518 ik = 74 is = 1 idiag = 6 dE(Ry) = 18.814795381638085 residual = 21.592930653082458 1519 ik = 74 is = 1 idiag = 7 dE(Ry) = 10.566412643808164 residual = 12.432203613661418 1520 ik = 74 is = 1 idiag = 8 dE(Ry) = 6.219201211506314 residual = 8.831919619942257 1521 ik = 74 is = 1 idiag = 9 dE(Ry) = 6.910596341767014 residual = 9.355947069673253 1522 ik = 74 is = 1 idiag = 10 dE(Ry) = 3.452101989649338 residual = 5.619444014669025 1523 ik = 74 is = 1 idiag = 11 dE(Ry) = 1.907189209641618 residual = 2.730004289125332 1524 ik = 74 is = 1 idiag = 12 dE(Ry) = 0.742813801596582 residual = 3.380535706189714 1525 ik = 74 is = 1 idiag = 13 dE(Ry) = 0.295795586027598 residual = 0.882893691738950 1526 ik = 74 is = 1 idiag = 14 dE(Ry) = 0.012064049890152 residual = 0.131470675726907 1527 ik = 74 is = 1 idiag = 15 dE(Ry) = 0.000257427435726 residual = 0.018585829530093 1528 ik = 74 is = 1 idiag = 16 dE(Ry) = 0.000004913378400 residual = 0.002182479890142 1529 ik = 74 is = 1 idiag = 17 dE(Ry) = 0.000000054048387 residual = 0.000205460078714 1530 ik = 74 is = 1 idiag = 18 dE(Ry) = 0.000000000468275 residual = 0.000015878562118 1531 ik = 74 is = 1 idiag = 19 dE(Ry) = 0.000000000002716 residual = 0.000001136649505 1532 ik = 74 is = 1 idiag = 20 dE(Ry) = 0.000000000000056 residual = 0.000000081123746 1533 ik = 75 is = 1 idiag = 1 dE(Ry) = 241.563385639946546 residual = 262.672254851588434 1534 ik = 75 is = 1 idiag = 2 dE(Ry) = 54.240718505367994 residual = 71.063587173218920 1535 ik = 75 is = 1 idiag = 3 dE(Ry) = 71.419683063067595 residual = 83.265037716945159 1536 ik = 75 is = 1 idiag = 4 dE(Ry) = 48.144631991876736 residual = 55.986673005101714 1537 ik = 75 is = 1 idiag = 5 dE(Ry) = 30.835835210993238 residual = 35.492074518922458 1538 ik = 75 is = 1 idiag = 6 dE(Ry) = 18.692959070976112 residual = 21.531719125983255 1539 ik = 75 is = 1 idiag = 7 dE(Ry) = 10.603629353146637 residual = 12.479867725826638 1540 ik = 75 is = 1 idiag = 8 dE(Ry) = 5.821949260174872 residual = 8.706442815866273 1541 ik = 75 is = 1 idiag = 9 dE(Ry) = 6.609911859762497 residual = 9.281338021595461 1542 ik = 75 is = 1 idiag = 10 dE(Ry) = 3.590651297402325 residual = 5.571115975065166 1543 ik = 75 is = 1 idiag = 11 dE(Ry) = 1.915169319820007 residual = 2.724026725225800 1544 ik = 75 is = 1 idiag = 12 dE(Ry) = 0.789590245034995 residual = 3.365250158248311 1545 ik = 75 is = 1 idiag = 13 dE(Ry) = 0.284514583047063 residual = 0.876079890919566 1546 ik = 75 is = 1 idiag = 14 dE(Ry) = 0.011641135409532 residual = 0.134893454619832 1547 ik = 75 is = 1 idiag = 15 dE(Ry) = 0.000264822597974 residual = 0.018686762672437 1548 ik = 75 is = 1 idiag = 16 dE(Ry) = 0.000004779206100 residual = 0.002237190362097 1549 ik = 75 is = 1 idiag = 17 dE(Ry) = 0.000000057472673 residual = 0.000251591219103 1550 ik = 75 is = 1 idiag = 18 dE(Ry) = 0.000000000661676 residual = 0.000018887491250 1551 ik = 75 is = 1 idiag = 19 dE(Ry) = 0.000000000003715 residual = 0.000002229311941 1552 ik = 75 is = 1 idiag = 20 dE(Ry) = 0.000000000007396 residual = 0.000027513761312 1553 ik = 75 is = 1 idiag = 21 dE(Ry) = 0.000000001155093 residual = 0.000114371799104 1554 ik = 75 is = 1 idiag = 22 dE(Ry) = 0.000000000128686 residual = 0.000010366096203 1555 ik = 75 is = 1 idiag = 23 dE(Ry) = 0.000000000001004 residual = 0.000000831359213 1556 ik = 75 is = 1 idiag = 24 dE(Ry) = 0.000000000000060 residual = 0.000000093913825 1557 1558 Maximum number of iterations: 1559 24 of 100 1560 1561 Maximum change in eigenvalues (Ry): 1562 max | delta E_nk | = 0.000000000000087 1563 1564 Maximum norm of residual vectors (Ry): 1565 max | R_nk | = 0.000000093913825 1566 1567 Writing wavefunctions to file wfn.complex 1568 1569 Checking orthonormality for ik = 1 is = 1 1570 Checking orthonormality for ik = 2 is = 1 1571 Checking orthonormality for ik = 3 is = 1 1572 Checking orthonormality for ik = 4 is = 1 1573 Checking orthonormality for ik = 5 is = 1 1574 Checking orthonormality for ik = 6 is = 1 1575 Checking orthonormality for ik = 7 is = 1 1576 Checking orthonormality for ik = 8 is = 1 1577 Checking orthonormality for ik = 9 is = 1 1578 Checking orthonormality for ik = 10 is = 1 1579 Checking orthonormality for ik = 11 is = 1 1580 Checking orthonormality for ik = 12 is = 1 1581 Checking orthonormality for ik = 13 is = 1 1582 Checking orthonormality for ik = 14 is = 1 1583 Checking orthonormality for ik = 15 is = 1 1584 Checking orthonormality for ik = 16 is = 1 1585 Checking orthonormality for ik = 17 is = 1 1586 Checking orthonormality for ik = 18 is = 1 1587 Checking orthonormality for ik = 19 is = 1 1588 Checking orthonormality for ik = 20 is = 1 1589 Checking orthonormality for ik = 21 is = 1 1590 Checking orthonormality for ik = 22 is = 1 1591 Checking orthonormality for ik = 23 is = 1 1592 Checking orthonormality for ik = 24 is = 1 1593 Checking orthonormality for ik = 25 is = 1 1594 Checking orthonormality for ik = 26 is = 1 1595 Checking orthonormality for ik = 27 is = 1 1596 Checking orthonormality for ik = 28 is = 1 1597 Checking orthonormality for ik = 29 is = 1 1598 Checking orthonormality for ik = 30 is = 1 1599 Checking orthonormality for ik = 31 is = 1 1600 Checking orthonormality for ik = 32 is = 1 1601 Checking orthonormality for ik = 33 is = 1 1602 Checking orthonormality for ik = 34 is = 1 1603 Checking orthonormality for ik = 35 is = 1 1604 Checking orthonormality for ik = 36 is = 1 1605 Checking orthonormality for ik = 37 is = 1 1606 Checking orthonormality for ik = 38 is = 1 1607 Checking orthonormality for ik = 39 is = 1 1608 Checking orthonormality for ik = 40 is = 1 1609 Checking orthonormality for ik = 41 is = 1 1610 Checking orthonormality for ik = 42 is = 1 1611 Checking orthonormality for ik = 43 is = 1 1612 Checking orthonormality for ik = 44 is = 1 1613 Checking orthonormality for ik = 45 is = 1 1614 Checking orthonormality for ik = 46 is = 1 1615 Checking orthonormality for ik = 47 is = 1 1616 Checking orthonormality for ik = 48 is = 1 1617 Checking orthonormality for ik = 49 is = 1 1618 Checking orthonormality for ik = 50 is = 1 1619 Checking orthonormality for ik = 51 is = 1 1620 Checking orthonormality for ik = 52 is = 1 1621 Checking orthonormality for ik = 53 is = 1 1622 Checking orthonormality for ik = 54 is = 1 1623 Checking orthonormality for ik = 55 is = 1 1624 Checking orthonormality for ik = 56 is = 1 1625 Checking orthonormality for ik = 57 is = 1 1626 Checking orthonormality for ik = 58 is = 1 1627 Checking orthonormality for ik = 59 is = 1 1628 Checking orthonormality for ik = 60 is = 1 1629 Checking orthonormality for ik = 61 is = 1 1630 Checking orthonormality for ik = 62 is = 1 1631 Checking orthonormality for ik = 63 is = 1 1632 Checking orthonormality for ik = 64 is = 1 1633 Checking orthonormality for ik = 65 is = 1 1634 Checking orthonormality for ik = 66 is = 1 1635 Checking orthonormality for ik = 67 is = 1 1636 Checking orthonormality for ik = 68 is = 1 1637 Checking orthonormality for ik = 69 is = 1 1638 Checking orthonormality for ik = 70 is = 1 1639 Checking orthonormality for ik = 71 is = 1 1640 Checking orthonormality for ik = 72 is = 1 1641 Checking orthonormality for ik = 73 is = 1 1642 Checking orthonormality for ik = 74 is = 1 1643 Checking orthonormality for ik = 75 is = 1 1644 1645 Maximum deviation from orthonormality: 1646 max ( < nk | mk > - delta_nm ) = 0.000000000009992 1647 1648 1649 CPU [s] WALL [s] # 1650 1651INIT: 0.230 0.350 6 1652INPUT: 0.270 2.952 1 1653INPUT_AUX: 0.000 0.000 1 1654GEN_PW: 21.020 21.152 1 1655RANDOM: 0.210 0.203 1 1656DROP: 0.000 0.000 1 1657ORTHONORM: 0.000 0.000 1 1658SORT: 0.000 0.000 1 1659HAMILTONIAN: 3246.420 3280.805 1 1660HAM (INPUT): 3.710 5.392 2 1661HAM (COMM): 0.310 0.875 80357 1662HAM (PLAN): 0.000 0.000 0 1663HAM (FFT): 1890.800 1906.339 157628 1664HAM (KIN): 1.380 2.281 78851 1665HAM (VSC): 4.580 10.276 78776 1666HAM (VKB): 13.960 16.713 78776 1667HAM (GATHER): 498.600 500.595 3162 1668HAM (DIAG): 266.570 268.278 1506 1669HAM (WFN): 566.780 569.739 85027 1670RANGE: 0.000 0.000 1 1671OUTPUT: 16.680 23.003 1 1672CHECK_NORM: 1.860 1.903 1 1673PLOT_ENER: 0.000 0.000 1 1674PLOT_PROJ: 0.000 0.000 1 1675PLOT_AMPL: 0.000 0.000 1 1676 1677TOTAL: 3286.690 3330.704 1678 1679Application 2755982 resources: utime ~212755s, stime ~416s, Rss ~106756, inblocks ~3887731, outblocks ~5594157 1680