NRG Ljubljana 2.4.3.31 - (c) Rok Zitko Timestamp: Mon Nov 13 12:55:52 2017 Compiled on Aug 14 2018 at 10:37:37 Compiled-in symmetry types: ANYJ DBLISOSZ DBLSU2 ISO ISO2 ISO2LR ISOLR ISOSZ ISOSZLR NONE P PP QJ QS QSC3 QSLR QST QSTZ QSZ QSZLR QSZTZ SL SL3 SPSU2 SPSU2C3 SPSU2LR SPSU2T SPU1 SPU1LR SU2 U1 No MPI: single node calculation. [OMP] Max. number of threads: 1 [OMP] Number of processors: 32 [OMP] Dynamic thread adjustment: 0 [OMP] Nested parallelism: 0 Using Intel MKL library 11.3.2 Processor optimization: Intel(R) Advanced Vector Extensions 2 (Intel(R) AVX2) enabled processors max_threads=1 blas_max_threads=1 dynamic=1 workdir=/work/zitko/nrg/work.YLiJMbuWnh substeps=0 Ninit=0 Lambda=3 strategy=kept lastall=0 lastalloverride=0 z=1 discretization=Z band=flat bandrescale=1 betabar=1 T=-999 keep=10000 keepenergy=7 keepmin=200 log= logall=0 logenumber=10 smooth=old alpha=0.3 omega0=-1 omega0_ratio=1 brcut=0 loggauss_b=0.3 gauss_b=0.1 limitLL=0 eta=0 finite=0 bins=100 accumulation=0 linstep=0 discard_trim=1e-16 discard_immediately=1e-16 NN1=0 NN2even=1 NN2avg=0 NNtanh=0 goodE=2 savebins=0 broaden=1 broaden_max=2.5 broaden_min=-99 broaden_min_ratio=3 broaden_ratio=1.05 dumpenergies=0 dumpannotated=100 dumpscaled=0 dumpabs=0 dumpprecision=8 dumpgroups=1 grouptol=9.999999999999999e-21 dumpdiagonal=0 ops=n_d n_d^2 pair_d specs= specd= spect= specq= specot= reim=0 specgt= gtp=0.7 speci1t= speci2t= specchit= chitp=1 chitp_ratio=-999 dm=0 T0opt=-1 dmnrg=0 cfs=0 cfsgt=0 cfsls=0 fdm=0 fdmgt=0 fdmls=0 fdmexpv=0 fdmexpvn=0 cfsold=0 fdmold=0 width_td=12 width_custom=12 prec_td=6 prec_custom=6 prec_xy=6 safeguard=1e-05 safeguardmax=200 fixeps=1e-15 diag=dsyev diagratio=1 dsyevrlimit=100 zheevrlimit=100 restart=1 restartfactor=2 checkdiag=0 checkrho=0 calc0=1 tdht=0 spin=2 tri=old preccpp=2000 checksumrules=0 globalB=0 globalBx=0 polarized=0 pol2x2=0 mpi=0 noimag=1 dumpsubspaces=0 done=1 resume=0 forcestop=-1 stopafter= removefiles=1 dump_f=0 rungs=0 >> Input file for NRG Ljubljana, Rok Zitko, rok.zitko@ijs.si, 2005-2015 SYMMETRY TYPE: SPSU2 invdim=1 0 SS additive I=(1) [1 (additive)] singlet QNs=(1) mult=1 >> Using sneg version 1.250 V8 >> Number of channels, impurities, chain sites, subspaces: channels=1 impurities=1 Nmax=42 subspaces=3 Reading <||||> (e) Reading <||n_d||> (s) Reading <||n_d^2||> (s) Reading <||pair_d||> (s) Reading <||||> (z) Reading <||||> (Z) length_coef_table=42 Nmax=42 Number of invariant subspaces: 3 (1) 5 states 0 0.6233861636300985 0.6235762620484432 0.6237667340904569 0.7714400090842165 (2) 4 states 0.1033624271487687 0.1037131073118235 0.6678871098934341 0.6679170001907384 (3) 1 states 0.1478633734121045 Number of states (multiplicity taken into account): 16 Computing the following operators: s=[] p=[] g=[] d=[] v=[] t=[] q=[] ot=[] Computing the following spectra: Before NRG iteration (N=-1) =1 =1.384133923984732 =-6.888624731381126e-08 ***** [NRG] Iteration 1/42 (scale 0.60682615108455829) ***** [1] xi(0)=0.5049098776218075 xi_scaled(0)=0.8320502943378436 zeta(1)=0 Stats: nr=4 min=1 max=14 Emax=4.236698100319385 nrkept=35 nrkeptmult=64 Total energy=-1.035464592946985 Egs=-1.450254314110125 Kept: 35 out of 35, ratio=1 =1 =1.308763567093114 =-2.573805216901204e-07 Memory used: 46 MB Time elapsed: 0 s ***** [NRG] Iteration 2/42 (scale 0.35035124167997422) ***** [1] xi(1)=0.3180107495579472 xi_scaled(1)=0.9076912301867386 zeta(2)=0 Stats: nr=5 min=1 max=48 Emax=8.643596395667123 nrkept=126 nrkeptmult=256 Total energy=-1.264147014061141 Egs=-0.6527233070948959 Kept: 126 out of 126, ratio=1 =1 =1.207432022532053 =-6.798589278210531e-07 Memory used: 58 MB Time elapsed: 0 s ***** [NRG] Iteration 3/42 (scale 0.20227538369485276) ***** [1] xi(2)=0.1952303729821326 xi_scaled(2)=0.9651711909574324 zeta(3)=0 Stats: nr=6 min=1 max=165 Emax=8.472935381188943 nrkept=200 nrkeptmult=457 Total energy=-1.567012230941095 Egs=-1.497291520835024 Kept: 200 out of 462, ratio=0.433 =1.000000000000003 =1.10917823304516 =1.330141339109154e-05 Memory used: 68 MB Time elapsed: 0 s ***** [NRG] Iteration 4/42 (scale 0.11678374722665809) ***** [1] xi(3)=0.1153712822944352 xi_scaled(3)=0.9879052953363318 zeta(4)=0 Stats: nr=7 min=1 max=245 Emax=8.778246613876231 nrkept=200 nrkeptmult=464 Total energy=-1.654788052531963 Egs=-0.7516099087016744 Kept: 200 out of 748, ratio=0.267 =1.000000000000002 =1.055760625269387 =1.942806907318231e-06 Memory used: 69 MB Time elapsed: 0 s ***** [NRG] Iteration 5/42 (scale 0.067425127898284254) ***** [1] xi(4)=0.06714955355924675 xi_scaled(4)=0.9959128837033393 zeta(5)=0 Stats: nr=6 min=5 max=241 Safeguard: keep additional 1 states Emax=10.22394045469058 nrkept=201 nrkeptmult=474 Total energy=-1.755679108507526 Egs=-1.496342077804648 Kept: 201 out of 750, ratio=0.268 =1.000000000000001 =1.041685203909354 =7.089968048683877e-06 Memory used: 69 MB Time elapsed: 0 s ***** [NRG] Iteration 6/42 (scale 0.038927915742219356) ***** [1] xi(5)=0.0388746385967851 xi_scaled(5)=0.9986313897258959 zeta(6)=0 Stats: nr=7 min=1 max=238 Emax=9.858047977938547 nrkept=200 nrkeptmult=504 Total energy=-1.785898769969475 Egs=-0.7762979570256001 Kept: 200 out of 754, ratio=0.265 =1.000000000000002 =1.039379550150792 =1.285393749688502e-05 Memory used: 69 MB Time elapsed: 0 s ***** [NRG] Iteration 7/42 (scale 0.022475042632761417) ***** [1] xi(6)=0.02246477380665278 xi_scaled(6)=0.9995431009285977 zeta(7)=0 Stats: nr=7 min=2 max=225 Emax=10.62234466678773 nrkept=200 nrkeptmult=471 Total energy=-1.819019058372406 Egs=-1.473647411669508 Kept: 200 out of 758, ratio=0.264 =1.000000000000004 =1.039009528831367 =1.866696666361293e-05 Memory used: 69 MB Time elapsed: 0 s ***** [NRG] Iteration 8/42 (scale 0.01297597191407312) ***** [1] xi(7)=0.01297399467338146 xi_scaled(7)=0.9998476229214467 zeta(8)=0 Stats: nr=7 min=1 max=233 Emax=9.943691180809484 nrkept=200 nrkeptmult=503 Total energy=-1.829361043149948 Egs=-0.7970104163315747 Kept: 200 out of 748, ratio=0.267 =1.000000000000003 =1.038993981568479 =2.441446989564115e-05 Memory used: 69 MB Time elapsed: 0 s ***** [NRG] Iteration 9/42 (scale 0.0074916808775871389) ***** [1] xi(8)=0.007491300292993914 xi_scaled(8)=0.9999491990383141 zeta(9)=0 Stats: nr=7 min=2 max=224 Emax=10.6567348722361 nrkept=200 nrkeptmult=471 Total energy=-1.840167752670507 Egs=-1.442494641341359 Kept: 200 out of 757, ratio=0.264 =1.000000000000004 =1.039085049824376 =3.020623352899778e-05 Memory used: 69 MB Time elapsed: 0 s ***** [NRG] Iteration 10/42 (scale 0.0043253239713577068) ***** [1] xi(9)=0.004325250723683901 xi_scaled(9)=0.9999830653901787 zeta(10)=0 Stats: nr=7 min=1 max=233 Emax=9.937537018667621 nrkept=200 nrkeptmult=502 Total energy=-1.843727642432867 Egs=-0.8230342480548111 Kept: 200 out of 748, ratio=0.267 =1.000000000000004 =1.039170946801617 =3.593278963921894e-05 Memory used: 69 MB Time elapsed: 0 s ***** [NRG] Iteration 11/42 (scale 0.0024972269591957133) ***** [1] xi(10)=0.002497212862409064 xi_scaled(10)=0.9999943550238407 zeta(11)=0 Stats: nr=7 min=2 max=223 Emax=10.68581368173152 nrkept=200 nrkeptmult=471 Total energy=-1.847243371903815 Egs=-1.407853402351448 Kept: 200 out of 756, ratio=0.265 =1.000000000000003 =1.039251120341719 =4.161921202397534e-05 Memory used: 69 MB Time elapsed: 0 s ***** [NRG] Iteration 12/42 (scale 0.0014417746571192356) ***** [1] xi(11)=0.001441771944174364 xi_scaled(11)=0.9999981183294779 zeta(12)=0 Stats: nr=7 min=1 max=233 Emax=9.921658816850995 nrkept=200 nrkeptmult=501 Total energy=-1.848478754038544 Egs=-0.8568482797425626 Kept: 200 out of 748, ratio=0.267 =1.000000000000004 =1.03931010811853 =4.718821384869994e-05 Memory used: 69 MB Time elapsed: 0 s ***** [NRG] Iteration 13/42 (scale 0.00083240898639857098) ***** [1] xi(12)=0.0008324084642909954 xi_scaled(12)=0.9999993727751813 zeta(13)=0 Stats: nr=7 min=2 max=224 Emax=10.7753262098663 nrkept=200 nrkeptmult=471 Total energy=-1.849653207643516 Egs=-1.410909329623288 Kept: 200 out of 756, ratio=0.265 =1.000000000000003 =1.039358172293401 =5.264617373912882e-05 Memory used: 69 MB Time elapsed: 0 s ***** [NRG] Iteration 14/42 (scale 0.00048059155237307853) ***** [1] xi(13)=0.0004805914518933587 xi_scaled(13)=0.9999997909249146 zeta(14)=0 Stats: nr=7 min=1 max=233 Emax=10.13940666384058 nrkept=200 nrkeptmult=499 Total energy=-1.85014399444426 Egs=-1.021213956677079 Kept: 200 out of 748, ratio=0.267 =1.000000000000002 =1.039390754253233 =5.786772500372293e-05 Memory used: 69 MB Time elapsed: 0 s ***** [NRG] Iteration 15/42 (scale 0.00027746966213285698) ***** [1] xi(14)=0.0002774696427955214 xi_scaled(14)=0.9999999303082888 zeta(15)=0 Stats: nr=7 min=2 max=224 Emax=11.22176769819151 nrkept=200 nrkeptmult=473 Total energy=-1.85057719508145 Egs=-1.56125406237333 Kept: 200 out of 755, ratio=0.265 =1.000000000000003 =1.039411776142924 =6.279190860383567e-05 Memory used: 69 MB Time elapsed: 0 s ***** [NRG] Iteration 16/42 (scale 0.00016019718412435953) ***** [1] xi(15)=0.0001601971804028872 xi_scaled(15)=0.9999999767694275 zeta(16)=0 Stats: nr=7 min=1 max=237 Emax=11.81137542060329 nrkept=200 nrkeptmult=488 Total energy=-1.850855022160628 Egs=-1.73428191447965 Kept: 200 out of 751, ratio=0.266 =1.000000000000003 =1.039415533205619 =6.721442409385599e-05 Memory used: 69 MB Time elapsed: 0 s ***** [NRG] Iteration 17/42 (scale 9.2489887377619005e-05) ***** [1] xi(16)=9.248988666142132e-05 xi_scaled(16)=0.9999999922564757 zeta(17)=0 Stats: nr=7 min=2 max=231 Emax=14.27563076630498 nrkept=200 nrkeptmult=474 Total energy=-1.851090663968651 Egs=-2.547757540893981 Kept: 200 out of 754, ratio=0.265 =1.000000000000002 =1.039401683267931 =7.094476531132908e-05 Memory used: 69 MB Time elapsed: 0 s ***** [NRG] Iteration 18/42 (scale 5.33990613747865e-05) ***** [1] xi(17)=5.339906123695419e-05 xi_scaled(17)=0.9999999974188252 zeta(18)=0 Stats: nr=7 min=1 max=232 Emax=18.40355517816083 nrkept=200 nrkeptmult=480 Total energy=-1.851303618957407 Egs=-3.987991235679942 Kept: 200 out of 750, ratio=0.267 =1.000000000000004 =1.039376990429811 =7.36262272925837e-05 Memory used: 69 MB Time elapsed: 0 s ***** [NRG] Iteration 19/42 (scale 3.0829962459206333e-05) ***** [1] xi(18)=3.082996243268049e-05 xi_scaled(18)=0.9999999991396085 zeta(19)=0 Stats: nr=6 min=10 max=236 Emax=25.67700943569425 nrkept=200 nrkeptmult=473 Total energy=-1.851508202337656 Egs=-6.635862126652375 Kept: 200 out of 753, ratio=0.266 =1.000000000000004 =1.039360330622032 =7.491769570870224e-05 Memory used: 70 MB Time elapsed: 0 s ***** [NRG] Iteration 20/42 (scale 1.7799687124928835e-05) ***** [1] xi(19)=1.779968711982393e-05 xi_scaled(19)=0.9999999997132027 zeta(20)=0 Stats: nr=6 min=11 max=220 Emax=38.81237877323052 nrkept=200 nrkeptmult=477 Total energy=-1.851709765774521 Egs=-11.32398763248129 Kept: 200 out of 741, ratio=0.27 =1.000000000000004 =1.039356282538736 =7.520069454442185e-05 Memory used: 70 MB Time elapsed: 0 s ***** [NRG] Iteration 21/42 (scale 1.0276654153068778e-05) ***** [1] xi(20)=1.027665415208634e-05 xi_scaled(20)=0.999999999904401 zeta(21)=0 Stats: nr=6 min=10 max=219 Emax=60.52764881577511 nrkept=200 nrkeptmult=468 Total energy=-1.851910291433979 Egs=-19.51273794672622 Kept: 200 out of 743, ratio=0.269 =1.000000000000003 =1.039356037354205 =7.521744960730312e-05 Memory used: 70 MB Time elapsed: 0 s ***** [NRG] Iteration 22/42 (scale 5.9332290416429446e-06) ***** [1] xi(21)=5.933229041453874e-06 xi_scaled(21)=0.9999999999681336 zeta(22)=0 Stats: nr=6 min=5 max=229 Emax=101.5577292054826 nrkept=200 nrkeptmult=467 Total energy=-1.852110467180892 Egs=-33.73807845748328 Kept: 200 out of 746, ratio=0.268 =1.000000000000003 =1.039356035648275 =7.521756593854087e-05 Memory used: 70 MB Time elapsed: 0 s ***** [NRG] Iteration 23/42 (scale 3.4255513843562592e-06) ***** [1] xi(22)=3.425551384319873e-06 xi_scaled(22)=0.9999999999893779 zeta(23)=0 Stats: nr=6 min=1 max=242 Emax=166.4967886445092 nrkept=200 nrkeptmult=469 Total energy=-1.852310525822856 Egs=-58.40188031566086 Kept: 200 out of 754, ratio=0.265 =1.000000000000001 =1.039356035647964 =7.521756595956844e-05 Memory used: 70 MB Time elapsed: 0 s ***** [NRG] Iteration 24/42 (scale 1.9777430138809818e-06) ***** [1] xi(23)=1.977743013873979e-06 xi_scaled(23)=0.9999999999964592 zeta(24)=0 Stats: nr=5 min=38 max=255 Emax=267.4467155886426 nrkept=200 nrkeptmult=465 Total energy=-1.852510545376849 Egs=-101.1352600359387 Kept: 200 out of 762, ratio=0.262 =1.000000000000001 =1.039356035647964 =7.521756595956846e-05 Memory used: 70 MB Time elapsed: 0 s ***** [NRG] Iteration 25/42 (scale 1.1418504614520865e-06) ***** [1] xi(24)=1.141850461450739e-06 xi_scaled(24)=0.9999999999988198 zeta(25)=0 Stats: nr=5 min=36 max=263 Emax=456.3555508320423 nrkept=200 nrkeptmult=488 Total energy=-1.85271055189559 Egs=-175.1599929173501 Kept: 200 out of 764, ratio=0.262 =1.000000000000004 =1.039356035647967 =7.521756595956858e-05 Memory used: 70 MB Time elapsed: 0 s ***** [NRG] Iteration 26/42 (scale 6.592476712936605e-07) ***** [1] xi(25)=6.592476712934011e-07 xi_scaled(25)=0.9999999999996065 zeta(26)=0 Stats: nr=5 min=45 max=274 Emax=668.0888162593058 nrkept=200 nrkeptmult=508 Total energy=-1.852910554068586 Egs=-303.3794152107906 Kept: 200 out of 781, ratio=0.256 =1.000000000000004 =1.039356035647967 =7.521756595956854e-05 Memory used: 70 MB Time elapsed: 0 s ***** [NRG] Iteration 27/42 (scale 3.8061682048402881e-07) ***** [1] xi(26)=3.806168204839789e-07 xi_scaled(26)=0.9999999999998689 zeta(27)=0 Stats: nr=5 min=54 max=266 Safeguard: keep additional 1 states Emax=1106.383578817307 nrkept=201 nrkeptmult=498 Total energy=-1.853110554792927 Egs=-525.4647550439017 Kept: 201 out of 787, ratio=0.255 =1.000000000000003 =1.039356035647966 =7.521756595956853e-05 Memory used: 70 MB Time elapsed: 0 s ***** [NRG] Iteration 28/42 (scale 2.1974922376455349e-07) ***** [1] xi(27)=2.197492237645439e-07 xi_scaled(27)=0.9999999999999563 zeta(28)=0 Stats: nr=5 min=48 max=278 Emax=1842.671709784583 nrkept=200 nrkeptmult=500 Total energy=-1.853310555034376 Egs=-910.1294558491096 Kept: 200 out of 790, ratio=0.253 =1.000000000000002 =1.039356035647964 =7.52175659595684e-05 Memory used: 70 MB Time elapsed: 0 s ***** [NRG] Iteration 29/42 (scale 1.2687227349467628e-07) ***** [1] xi(28)=1.268722734946744e-07 xi_scaled(28)=0.9999999999999853 zeta(29)=0 Stats: nr=5 min=50 max=270 Emax=3171.469230746639 nrkept=200 nrkeptmult=490 Total energy=-1.853510555114858 Egs=-1576.3891902765 Kept: 200 out of 785, ratio=0.255 =0.9999999999999983 =1.039356035647961 =7.521756595956815e-05 Memory used: 70 MB Time elapsed: 0 s ***** [NRG] Iteration 30/42 (scale 7.3249741254851168e-08) ***** [1] xi(29)=7.324974125485081e-08 xi_scaled(29)=0.9999999999999951 zeta(30)=0 Stats: nr=5 min=45 max=278 Safeguard: keep additional 1 states Emax=5470.06493853655 nrkept=201 nrkeptmult=498 Total energy=-1.853710555141686 Egs=-2730.385437564529 Kept: 201 out of 784, ratio=0.256 =0.9999999999999979 =1.03935603564796 =7.521756595956813e-05 Memory used: 70 MB Time elapsed: 0 s ***** [NRG] Iteration 31/42 (scale 4.2290757831558757e-08) ***** [1] xi(30)=4.229075783155869e-08 xi_scaled(30)=0.9999999999999984 zeta(31)=0 Stats: nr=5 min=48 max=272 Emax=9464.471897113519 nrkept=200 nrkeptmult=490 Total energy=-1.853910555150629 Egs=-4729.165879200546 Kept: 200 out of 787, ratio=0.254 =1.000000000000001 =1.039356035647964 =7.521756595956839e-05 Memory used: 70 MB Time elapsed: 0 s ***** [NRG] Iteration 32/42 (scale 2.4416580418283724e-08) ***** [1] xi(31)=2.441658041828371e-08 xi_scaled(31)=0.9999999999999994 zeta(32)=0 Stats: nr=5 min=45 max=274 Emax=16384.18935922484 nrkept=200 nrkeptmult=490 Total energy=-1.854110555153609 Egs=-8191.155336030704 Kept: 200 out of 782, ratio=0.256 =1.000000000000001 =1.039356035647963 =7.521756595956839e-05 Memory used: 70 MB Time elapsed: 0 s ***** [NRG] Iteration 33/42 (scale 1.4096919277186252e-08) ***** [1] xi(32)=1.409691927718625e-08 xi_scaled(32)=0.9999999999999998 zeta(33)=0 Stats: nr=5 min=45 max=272 Emax=28375.82427234684 nrkept=200 nrkeptmult=488 Total energy=-1.854310555154603 Egs=-14187.49707372488 Kept: 200 out of 781, ratio=0.256 =1.000000000000001 =1.039356035647964 =7.521756595956842e-05 Memory used: 70 MB Time elapsed: 0 s ***** [NRG] Iteration 34/42 (scale 8.1388601394279074e-09) ***** [1] xi(33)=8.138860139427907e-09 xi_scaled(33)=1 zeta(34)=0 Stats: nr=5 min=44 max=272 Emax=49147.35869497052 nrkept=200 nrkeptmult=486 Total energy=-1.854510555154934 Egs=-24573.46568253753 Kept: 200 out of 780, ratio=0.256 =0.9999999999999977 =1.03935603564796 =7.521756595956815e-05 Memory used: 70 MB Time elapsed: 0 s ***** [NRG] Iteration 35/42 (scale 4.6989730923954177e-09) ***** [1] xi(34)=4.698973092395417e-09 xi_scaled(34)=0.9999999999999998 zeta(35)=0 Stats: nr=5 min=43 max=272 Emax=85125.21893036421 nrkept=200 nrkeptmult=484 Total energy=-1.854710555155045 Egs=-42562.49103321583 Kept: 200 out of 779, ratio=0.257 =1.000000000000002 =1.039356035647964 =7.521756595956844e-05 Memory used: 70 MB Time elapsed: 1 s ***** [NRG] Iteration 36/42 (scale 2.7129533798093026e-09) ***** [1] xi(35)=2.712953379809303e-09 xi_scaled(35)=1 zeta(36)=0 Stats: nr=5 min=42 max=272 Emax=147440.928361063 nrkept=200 nrkeptmult=482 Total energy=-1.854910555155082 Egs=-73720.39693909505 Kept: 200 out of 778, ratio=0.257 =1.000000000000004 =1.039356035647966 =7.521756595956857e-05 Memory used: 70 MB Time elapsed: 1 s ***** [NRG] Iteration 37/42 (scale 1.5663243641318058e-09) ***** [1] xi(36)=1.566324364131806e-09 xi_scaled(36)=1 zeta(37)=0 Stats: nr=5 min=41 max=272 Emax=255375.0233825977 nrkept=200 nrkeptmult=480 Total energy=-1.855110555155094 Egs=-127687.473036995 Kept: 200 out of 777, ratio=0.257 =1.000000000000006 =1.039356035647968 =7.521756595956876e-05 Memory used: 70 MB Time elapsed: 1 s ***** [NRG] Iteration 38/42 (scale 9.0431779326976753e-10) ***** [1] xi(37)=9.043177932697675e-10 xi_scaled(37)=1 zeta(38)=0 Stats: nr=5 min=40 max=272 Emax=442322.4260895422 nrkept=200 nrkeptmult=478 Total energy=-1.855310555155098 Egs=-221161.1907811111 Kept: 200 out of 776, ratio=0.258 =1.000000000000007 =1.039356035647969 =7.521756595956881e-05 Memory used: 70 MB Time elapsed: 1 s ***** [NRG] Iteration 39/42 (scale 5.2210812137726861e-10) ***** [1] xi(38)=5.221081213772686e-10 xi_scaled(38)=1 zeta(39)=0 Stats: nr=5 min=39 max=272 Safeguard: keep additional 2 states Emax=766124.8638791487 nrkept=202 nrkeptmult=482 Total energy=-1.855510555155099 Egs=-383062.4190900995 Kept: 202 out of 775, ratio=0.261 =1.000000000000005 =1.039356035647967 =7.521756595956869e-05 Memory used: 70 MB Time elapsed: 1 s ***** [NRG] Iteration 40/42 (scale 3.0143926442325579e-10) ***** [1] xi(39)=3.014392644232558e-10 xi_scaled(39)=1 zeta(40)=0 Stats: nr=5 min=39 max=274 Safeguard: keep additional 6 states Emax=1326967.159504464 nrkept=206 nrkeptmult=490 Total energy=-1.8557105551551 Egs=-663483.5723312774 Kept: 206 out of 782, ratio=0.263 =1.000000000000005 =1.039356035647967 =7.521756595956869e-05 Memory used: 70 MB Time elapsed: 1 s ***** [NRG] Iteration 41/42 (scale 1.7403604045908955e-10) ***** [1] xi(40)=1.740360404590895e-10 xi_scaled(40)=0.9999999999999999 zeta(41)=0 Stats: nr=5 min=39 max=280 Emax=2298374.521222899 nrkept=200 nrkeptmult=472 Total energy=-1.8559105551551 Egs=-1149187.257263336 Kept: 200 out of 797, ratio=0.251 =1.000000000000006 =1.039356035647967 =7.52175659595687e-05 Memory used: 70 MB Time elapsed: 1 s ***** [NRG] Iteration 42/42 (scale 1.0047975480775194e-10) ***** [1] xi(41)=1.004797548077519e-10 xi_scaled(41)=1 zeta(42)=0 Stats: nr=5 min=36 max=272 Safeguard: keep additional 2 states Emax=3980901.436554573 nrkept=202 nrkeptmult=476 Total energy=-1.8561105551551 Egs=-1990450.716989831 Kept: 202 out of 772, ratio=0.262 =1.000000000000008 =1.03935603564797 =7.52175659595689e-05 Memory used: 70 MB Time elapsed: 1 s ** Iteration completed. Total energy: -1.8561105551551 TKW=9.083665063416117e-05 Memory usage report =================== after diag: 72652 kB after recalc: 72652 kB after split: 72652 kB after trim: 72652 kB after trunc: 72652 kB diag_h: 72652 kB Peak usage: 72652 kB Timing report ============= All: 1 s diag: 1 s recalc s: 0 s Other: 0 s