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=. 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=5000 keepenergy=10 keepmin=0 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=0 dumpscaled=1 dumpabs=0 dumpprecision=8 dumpgroups=1 grouptol=1e-06 dumpdiagonal=0 ops=SZ 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: QSZ invdim=2 0 Q additive 1 SSZ additive I=(0 0) [0 (additive), 0 (additive)] singlet QNs=(0 0) mult=1 >> Using sneg version 1.250 V8 >> Number of channels, impurities, chain sites, subspaces: channels=1 impurities=0 Nmax=42 subspaces=7 Reading <||||> (e) Reading <||SZ||> (s) Reading <||||> (z) length_coef_table=42 Nmax=42 Number of invariant subspaces: 7 (-1 0) 1 states 0.1426663632197332 (-1 2) 1 states 0.1427615058348229 (0 -1) 1 states 0.1902376707645505 (0 1) 2 states 0 0.1902852539649215 (0 3) 1 states 0.1903328133796402 (1 0) 1 states 0.1426663632197332 (1 2) 1 states 0.1427615058348229 Number of states (multiplicity taken into account): 8 Computing the following operators: s=[] p=[] g=[] d=[] v=[] t=[] q=[] ot=[] Computing the following spectra: Before NRG iteration (N=-1) =-2.376685295911199e-05 ***** [NRG] Iteration 1/42 (scale 0.60682615108455829) ***** [1] xi(0)=0.5049098776218075 xi_scaled(0)=0.8320502943378436 zeta(1)=0 Stats: nr=14 min=1 max=5 Emax=3.340701120065082 nrkept=32 nrkeptmult=32 Total energy=-1.013980945441305 Egs=-1.423770105156384 Kept: 32 out of 32, ratio=1 =-4.11098813619813e-05 Memory used: 43 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=23 min=1 max=18 Emax=7.008698846091734 nrkept=128 nrkeptmult=128 Total energy=-1.245589873582783 Egs=-0.6610763730446243 Kept: 128 out of 128, ratio=1 =-7.097050029271979e-05 Memory used: 43 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=34 min=1 max=52 Safeguard: keep additional 1 states Emax=10.36286419075091 nrkept=394 nrkeptmult=394 Total energy=-1.54359026899173 Egs=-1.473241033909012 Kept: 394 out of 512, ratio=0.77 =-0.0001233527881221465 Memory used: 59 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=47 min=1 max=150 Safeguard: keep additional 3 states Emax=10.00010135813879 nrkept=493 nrkeptmult=493 Total energy=-1.633327573225504 Egs=-0.7684057616305914 Kept: 493 out of 1576, ratio=0.313 =-0.0002112975184473076 Memory used: 61 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=56 min=1 max=158 Emax=10.13645544527301 nrkept=429 nrkeptmult=429 Total energy=-1.732091085516213 Egs=-1.464787911707057 Kept: 429 out of 1972, ratio=0.218 =-0.0003631027913626071 Memory used: 61 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=47 min=1 max=168 Emax=10.01291227250859 nrkept=512 nrkeptmult=512 Total energy=-1.763248314205668 Egs=-0.8003826584443242 Kept: 512 out of 1716, ratio=0.298 =-0.0006202506422525328 Memory used: 62 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=56 min=1 max=166 Emax=10.16636721679093 nrkept=429 nrkeptmult=429 Total energy=-1.795470798532396 Egs=-1.433700698736757 Kept: 429 out of 2048, ratio=0.209 =-0.00106334672104033 Memory used: 62 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=47 min=1 max=168 Safeguard: keep additional 1 states Emax=10.01102974286734 nrkept=517 nrkeptmult=517 Total energy=-1.806209507824025 Egs=-0.8275841966012456 Kept: 517 out of 1716, ratio=0.301 =-0.001815554291861099 Memory used: 62 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=56 min=1 max=170 Safeguard: keep additional 2 states Emax=10.00194484586146 nrkept=414 nrkeptmult=414 Total energy=-1.816650550270866 Egs=-1.393684890940601 Kept: 414 out of 2068, ratio=0.2 =-0.003103380415561271 Memory used: 62 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=47 min=1 max=163 Emax=10.00004510173934 nrkept=518 nrkeptmult=518 Total energy=-1.820364770031115 Egs=-0.8587148118486361 Kept: 518 out of 1656, ratio=0.313 =-0.005265912578715161 Memory used: 62 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=56 min=1 max=171 Emax=10.0143019810942 nrkept=405 nrkeptmult=405 Total energy=-1.823729414139069 Egs=-1.347352148175486 Kept: 405 out of 2072, ratio=0.195 =-0.008924599326115064 Memory used: 62 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=47 min=1 max=161 Safeguard: keep additional 1 states Emax=10.00528571644659 nrkept=520 nrkeptmult=520 Total energy=-1.825015744547493 Egs=-0.8921854757760952 Kept: 520 out of 1620, ratio=0.321 =-0.01505081922409296 Memory used: 62 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=56 min=1 max=171 Emax=10.03889083006972 nrkept=405 nrkeptmult=405 Total energy=-1.826098647798291 Egs=-1.300926910319576 Kept: 405 out of 2080, ratio=0.195 =-0.02522048956531855 Memory used: 62 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=47 min=1 max=161 Emax=10.00815851331686 nrkept=513 nrkeptmult=513 Total energy=-1.826540881447195 Egs=-0.9201860638625089 Kept: 513 out of 1620, ratio=0.317 =-0.04187310339157694 Memory used: 62 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=56 min=1 max=167 Emax=10.04181409473533 nrkept=400 nrkeptmult=400 Total energy=-1.826893078819476 Egs=-1.269318488999652 Kept: 400 out of 2052, ratio=0.195 =-0.06852250305327089 Memory used: 62 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=47 min=1 max=158 Emax=10.00316206099517 nrkept=480 nrkeptmult=480 Total energy=-1.827042480839554 Egs=-0.9326132721614475 Kept: 480 out of 1600, ratio=0.3 =-0.1095496757956197 Memory used: 62 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=54 min=1 max=161 Safeguard: keep additional 2 states Emax=10.01152870161108 nrkept=386 nrkeptmult=386 Total energy=-1.827159661382951 Egs=-1.266955196079188 Kept: 386 out of 1920, ratio=0.201 =-0.1676399553605863 Memory used: 62 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=47 min=1 max=153 Safeguard: keep additional 2 states Emax=10.03454674092608 nrkept=407 nrkeptmult=407 Total energy=-1.827209367274571 Egs=-0.9308383020126723 Kept: 407 out of 1544, ratio=0.264 =-0.2383080216366129 Memory used: 62 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=50 min=1 max=142 Safeguard: keep additional 1 states Emax=10.04427255780104 nrkept=331 nrkeptmult=331 Total energy=-1.827248902318417 Egs=-1.282357832866003 Kept: 331 out of 1628, ratio=0.203 =-0.3020408335721766 Memory used: 62 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=46 min=1 max=134 Safeguard: keep additional 2 states Emax=10.05825524005168 nrkept=319 nrkeptmult=319 Total energy=-1.827265376120889 Egs=-0.925510788808985 Kept: 319 out of 1324, ratio=0.241 =-0.33902203004068 Memory used: 62 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=44 min=1 max=125 Safeguard: keep additional 1 states Emax=10.01656776377314 nrkept=252 nrkeptmult=252 Total energy=-1.827278675333898 Egs=-1.294118962426941 Kept: 252 out of 1276, ratio=0.197 =-0.3516563160905317 Memory used: 62 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=42 min=1 max=104 Safeguard: keep additional 3 states Emax=10.03395269775564 nrkept=266 nrkeptmult=266 Total energy=-1.827284146306045 Egs=-0.9220901650235259 Kept: 266 out of 1008, ratio=0.264 =-0.3550198600037828 Memory used: 62 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=43 min=1 max=109 Safeguard: keep additional 2 states Emax=10.0709701983978 nrkept=223 nrkeptmult=223 Total energy=-1.82728859666226 Egs=-1.299164927312715 Kept: 223 out of 1064, ratio=0.21 =-0.3559060969962144 Memory used: 62 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=36 min=1 max=91 Safeguard: keep additional 1 states Emax=10.03204288416579 nrkept=252 nrkeptmult=252 Total energy=-1.827290417435306 Egs=-0.9206317672785237 Kept: 252 out of 892, ratio=0.283 =-0.3562234698733236 Memory used: 62 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=43 min=1 max=107 Emax=10.14040607152775 nrkept=220 nrkeptmult=220 Total energy=-1.827291902951926 Egs=-1.300972999912496 Kept: 220 out of 1008, ratio=0.218 =-0.3563044485152554 Memory used: 62 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=36 min=1 max=90 Safeguard: keep additional 1 states Emax=10.03107393815822 nrkept=250 nrkeptmult=250 Total energy=-1.827292509527591 Egs=-0.9201028554488345 Kept: 250 out of 880, ratio=0.284 =-0.3563444438706344 Memory used: 62 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=43 min=1 max=105 Safeguard: keep additional 2 states Emax=10.01094626700565 nrkept=219 nrkeptmult=219 Total energy=-1.82729300493419 Egs=-1.301588820449932 Kept: 219 out of 1000, ratio=0.219 =-0.3563501139108579 Memory used: 62 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=36 min=1 max=89 Safeguard: keep additional 1 states Emax=10.05695180188933 nrkept=250 nrkeptmult=250 Total energy=-1.827293207086241 Egs=-0.9199215738717236 Kept: 250 out of 876, ratio=0.285 =-0.3563563955263752 Memory used: 62 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=43 min=1 max=105 Emax=10.01863921428952 nrkept=216 nrkeptmult=216 Total energy=-1.82729337224799 Egs=-1.301795456114656 Kept: 216 out of 1000, ratio=0.216 =-0.3563559897772612 Memory used: 62 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=36 min=1 max=88 Safeguard: keep additional 1 states Emax=10.06527607976079 nrkept=250 nrkeptmult=250 Total energy=-1.827293439627543 Egs=-0.9198606254100461 Kept: 250 out of 864, ratio=0.289 =-0.3563572867711982 Memory used: 62 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=43 min=1 max=105 Emax=10.0252237764976 nrkept=216 nrkeptmult=216 Total energy=-1.827293494684377 Egs=-1.301864435272839 Kept: 216 out of 1000, ratio=0.216 =-0.3563568951491508 Memory used: 62 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=36 min=1 max=88 Safeguard: keep additional 1 states Emax=10.06801839898467 nrkept=250 nrkeptmult=250 Total energy=-1.827293517143731 Egs=-0.9198402914719263 Kept: 250 out of 864, ratio=0.289 =-0.3563572417250561 Memory used: 62 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=43 min=1 max=105 Emax=10.02739855615826 nrkept=216 nrkeptmult=216 Total energy=-1.827293535496333 Egs=-1.301887390834071 Kept: 216 out of 1000, ratio=0.216 =-0.356357083031181 Memory used: 62 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=36 min=1 max=88 Safeguard: keep additional 1 states Emax=10.06892871312535 nrkept=250 nrkeptmult=250 Total energy=-1.827293542982729 Egs=-0.9198335518297568 Kept: 250 out of 864, ratio=0.289 =-0.3563571890642975 Memory used: 62 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=43 min=1 max=105 Emax=10.0281210899272 nrkept=216 nrkeptmult=216 Total energy=-1.827293549100299 Egs=-1.301894989969081 Kept: 216 out of 1000, ratio=0.216 =-0.3563571330718845 Memory used: 62 MB Time elapsed: 0 s ***** [NRG] Iteration 36/42 (scale 2.7129533798093026e-09) ***** [1] xi(35)=2.712953379809303e-09 xi_scaled(35)=1 zeta(36)=0 Stats: nr=36 min=1 max=88 Safeguard: keep additional 1 states Emax=10.06923149911543 nrkept=250 nrkeptmult=250 Total energy=-1.827293551595758 Egs=-0.9198313498342902 Kept: 250 out of 864, ratio=0.289 =-0.3563571673579828 Memory used: 62 MB Time elapsed: 0 s ***** [NRG] Iteration 37/42 (scale 1.5663243641318058e-09) ***** [1] xi(36)=1.566324364131806e-09 xi_scaled(36)=1 zeta(37)=0 Stats: nr=43 min=1 max=105 Emax=10.02836144388695 nrkept=216 nrkeptmult=216 Total energy=-1.827293553634952 Egs=-1.301897468620008 Kept: 216 out of 1000, ratio=0.216 =-0.3563571483570349 Memory used: 62 MB Time elapsed: 0 s ***** [NRG] Iteration 38/42 (scale 9.0431779326976753e-10) ***** [1] xi(37)=9.043177932697675e-10 xi_scaled(37)=1 zeta(38)=0 Stats: nr=36 min=1 max=88 Safeguard: keep additional 1 states Emax=10.06933212372747 nrkept=250 nrkeptmult=250 Total energy=-1.827293554466771 Egs=-0.9198306610680567 Kept: 250 out of 864, ratio=0.289 =-0.3563571596657045 Memory used: 62 MB Time elapsed: 0 s ***** [NRG] Iteration 39/42 (scale 5.2210812137726861e-10) ***** [1] xi(38)=5.221081213772686e-10 xi_scaled(38)=1 zeta(39)=0 Stats: nr=43 min=1 max=105 Safeguard: keep additional 3 states Emax=10.02844128253782 nrkept=219 nrkeptmult=219 Total energy=-1.827293555146503 Egs=-1.301898240261456 Kept: 219 out of 1000, ratio=0.219 =-0.3563571532029888 Memory used: 62 MB Time elapsed: 0 s ***** [NRG] Iteration 40/42 (scale 3.0143926442325579e-10) ***** [1] xi(39)=3.014392644232558e-10 xi_scaled(39)=1 zeta(40)=0 Stats: nr=36 min=1 max=89 Safeguard: keep additional 1 states Emax=10.06936540009575 nrkept=250 nrkeptmult=250 Total energy=-1.827293555423776 Egs=-0.9198304767836258 Kept: 250 out of 876, ratio=0.285 =-0.3563571570469677 Memory used: 62 MB Time elapsed: 0 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=43 min=1 max=105 Safeguard: keep additional 2 states Emax=10.02844814365197 nrkept=218 nrkeptmult=218 Total energy=-1.827293555650353 Egs=-1.301898442881113 Kept: 218 out of 1000, ratio=0.218 =-0.3563571549042004 Memory used: 62 MB Time elapsed: 0 s ***** [NRG] Iteration 42/42 (scale 1.0047975480775194e-10) ***** [1] xi(41)=1.004797548077519e-10 xi_scaled(41)=1 zeta(42)=0 Stats: nr=36 min=1 max=88 Safeguard: keep additional 1 states Emax=10.06937621966053 nrkept=250 nrkeptmult=250 Total energy=-1.827293555742778 Egs=-0.9198304491737933 Kept: 250 out of 872, ratio=0.287 =-0.3563571561740744 Memory used: 62 MB Time elapsed: 0 s ** Iteration completed. Total energy: -1.827293555742778 TKW=0.0006484512043410585 Memory usage report =================== after diag: 64328 kB after recalc: 64328 kB after split: 64328 kB after trim: 64328 kB after trunc: 64328 kB diag_h: 64328 kB Peak usage: 64328 kB Timing report ============= All: 0 s diag: 0 s recalc f: 0 s recalc s: 0 s Other: 0 s