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=2 strategy=kept lastall=0 lastalloverride=0 z=0.5 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= 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: QS invdim=2 0 Q additive 1 SS additive I=(0 1) [0 (additive), 1 (additive)] singlet QNs=(0 1) mult=1 >> Using sneg version 1.250 V8 >> Number of channels, impurities, chain sites, subspaces: channels=1 impurities=0 Nmax=67 subspaces=3 Reading <||||> (e) Reading <||||> (z) length_coef_table=67 Nmax=67 Number of invariant subspaces: 3 (-1 1) 1 states 0 (0 2) 1 states 0 (1 1) 1 states 0 Number of states (multiplicity taken into account): 4 Computing the following operators: s=[] p=[] g=[] d=[] v=[] t=[] q=[] ot=[] Computing the following spectra: Before NRG iteration (N=-1) ***** [NRG] Iteration 1/67 (scale 1.0201394465967895) ***** [1] xi(0)=0.5953226115322621 xi_scaled(0)=0.5835698379454624 zeta(1)=0 Stats: nr=6 min=1 max=3 Emax=2.334279351781849 nrkept=10 nrkeptmult=16 Total energy=-1.190645223064524 Egs=-1.167139675890924 Kept: 10 out of 10, ratio=1 Memory used: 43 MB Time elapsed: 0 s ***** [NRG] Iteration 2/67 (scale 0.72134752044448169) ***** [1] xi(1)=0.5603099649184721 xi_scaled(1)=0.7767545448457616 zeta(2)=0 Stats: nr=10 min=1 max=8 Emax=4.533352198023767 nrkept=35 nrkeptmult=64 Total energy=-1.635061183672993 Egs=-0.6160913401832001 Kept: 35 out of 35, ratio=1 Memory used: 43 MB Time elapsed: 0 s ***** [NRG] Iteration 3/67 (scale 0.51006972329839473) ***** [1] xi(2)=0.5064499028506013 xi_scaled(2)=0.9929032830563131 zeta(3)=0 Stats: nr=15 min=1 max=20 Emax=9.693280831895565 nrkept=126 nrkeptmult=256 Total energy=-2.472124535889304 Egs=-1.641076335218238 Kept: 126 out of 126, ratio=1 Memory used: 44 MB Time elapsed: 0 s ***** [NRG] Iteration 4/67 (scale 0.36067376022224085) ***** [1] xi(3)=0.3760615863399493 xi_scaled(3)=1.042664113153745 zeta(4)=0 Stats: nr=21 min=1 max=75 Safeguard: keep additional 2 states Emax=10.20960363107941 nrkept=341 nrkeptmult=764 Total energy=-2.776678894567746 Egs=-0.8444039801808183 Kept: 341 out of 462, ratio=0.738 Memory used: 60 MB Time elapsed: 0 s ***** [NRG] Iteration 5/67 (scale 0.25503486164919736) ***** [1] xi(4)=0.2584236143454666 xi_scaled(4)=1.013287409706876 zeta(5)=0 Stats: nr=28 min=1 max=152 Safeguard: keep additional 7 states Emax=10.19795456813195 nrkept=513 nrkeptmult=1187 Total energy=-3.188112003738295 Egs=-1.61324262302806 Kept: 513 out of 1268, ratio=0.405 Memory used: 61 MB Time elapsed: 0 s ***** [NRG] Iteration 6/67 (scale 0.18033688011112042) ***** [1] xi(5)=0.1802987597909966 xi_scaled(5)=0.9997886160606733 zeta(6)=0 Stats: nr=33 min=1 max=245 Safeguard: keep additional 4 states Emax=10.23696921265982 nrkept=571 nrkeptmult=1328 Total energy=-3.332263094416136 Egs=-0.7993433766238901 Kept: 571 out of 1911, ratio=0.299 Memory used: 63 MB Time elapsed: 0 s ***** [NRG] Iteration 7/67 (scale 0.12751743082459868) ***** [1] xi(6)=0.1273062622245961 xi_scaled(6)=0.9983440020816209 zeta(7)=0 Stats: nr=34 min=1 max=244 Safeguard: keep additional 23 states Emax=10.52360593695434 nrkept=547 nrkeptmult=1273 Total energy=-3.536523356738769 Egs=-1.601822284230259 Kept: 547 out of 2136, ratio=0.256 Memory used: 64 MB Time elapsed: 0 s ***** [NRG] Iteration 8/67 (scale 0.090168440055560212) ***** [1] xi(7)=0.09006951794450192 xi_scaled(7)=0.9989029186819985 zeta(8)=0 Stats: nr=33 min=1 max=265 Safeguard: keep additional 7 states Emax=10.23714445384622 nrkept=574 nrkeptmult=1336 Total energy=-3.608712914595423 Egs=-0.8006078159073414 Kept: 574 out of 2046, ratio=0.281 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 9/67 (scale 0.063758715412299341) ***** [1] xi(8)=0.06372036781979587 xi_scaled(8)=0.999398551362657 zeta(9)=0 Stats: nr=34 min=1 max=248 Emax=10.52681272635077 nrkept=498 nrkeptmult=1142 Total energy=-3.710892716808035 Egs=-1.602601331470693 Kept: 498 out of 2150, ratio=0.232 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 10/67 (scale 0.045084220027780106) ***** [1] xi(9)=0.0450701229509296 xi_scaled(9)=0.9996873168296618 zeta(10)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83791072732815 nrkept=574 nrkeptmult=1336 Total energy=-3.747032692657127 Egs=-0.801610315689691 Kept: 574 out of 1857, ratio=0.309 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 11/67 (scale 0.031879357706149671) ***** [1] xi(10)=0.03187428225100154 xi_scaled(10)=0.9998407918002956 zeta(11)=0 Stats: nr=34 min=1 max=248 Emax=10.52625431016669 nrkept=498 nrkeptmult=1142 Total energy=-3.798132663810717 Egs=-1.602917211338071 Kept: 498 out of 2150, ratio=0.232 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 12/67 (scale 0.022542110013890053) ***** [1] xi(11)=0.02254029972442727 xi_scaled(11)=0.999919692989624 zeta(12)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83770387000388 nrkept=574 nrkeptmult=1336 Total energy=-3.816208917456479 Egs=-0.8018882719773578 Kept: 574 out of 1857, ratio=0.309 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 13/67 (scale 0.015939678853074835) ***** [1] xi(12)=0.01593903604414499 xi_scaled(12)=0.9999596724039568 zeta(13)=0 Stats: nr=34 min=1 max=248 Emax=10.52611582664886 nrkept=498 nrkeptmult=1142 Total energy=-3.841760259557487 Egs=-1.603002314948089 Kept: 498 out of 2150, ratio=0.232 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 14/67 (scale 0.011271055006945026) ***** [1] xi(13)=0.0112708272513763 xi_scaled(13)=0.999979792879319 zeta(14)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83765168688251 nrkept=574 nrkeptmult=1336 Total energy=-3.85079918726921 Egs=-0.8019593291092255 Kept: 574 out of 1857, ratio=0.309 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 15/67 (scale 0.0079698394265374176) ***** [1] xi(14)=0.007969758816662351 xi_scaled(14)=0.9999898856337308 zeta(15)=0 Stats: nr=34 min=1 max=248 Emax=10.52608105463824 nrkept=498 nrkeptmult=1142 Total energy=-3.863575030822297 Egs=-1.603023959371977 Kept: 498 out of 2150, ratio=0.232 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 16/67 (scale 0.0056355275034725132) ***** [1] xi(15)=0.005635498988370923 xi_scaled(15)=0.9999949401184586 zeta(16)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763861172922 nrkept=574 nrkeptmult=1336 Total energy=-3.868094595331274 Egs=-0.8019771895696843 Kept: 574 out of 1857, ratio=0.309 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 17/67 (scale 0.0039849197132687088) ***** [1] xi(16)=0.003984909628971153 xi_scaled(16)=0.9999974693850111 zeta(17)=0 Stats: nr=34 min=1 max=248 Emax=10.52607235264044 nrkept=498 nrkeptmult=1142 Total energy=-3.874482538761632 Egs=-1.60302939331188 Kept: 498 out of 2150, ratio=0.232 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 18/67 (scale 0.0028177637517362566) ***** [1] xi(17)=0.002817760185923852 xi_scaled(17)=0.9999987345239988 zeta(18)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763534139415 nrkept=574 nrkeptmult=1336 Total energy=-3.876742333614598 Egs=-0.8019816606603711 Kept: 574 out of 1857, ratio=0.309 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 19/67 (scale 0.0019924598566343544) ***** [1] xi(18)=0.001992458595845365 xi_scaled(18)=0.9999993672198787 zeta(19)=0 Stats: nr=34 min=1 max=248 Emax=10.52607017673586 nrkept=498 nrkeptmult=1142 Total energy=-3.879936308039355 Egs=-1.603030753228016 Kept: 498 out of 2150, ratio=0.232 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 20/67 (scale 0.0014088818758681283) ***** [1] xi(19)=0.001408881430097072 xi_scaled(19)=0.9999996835994099 zeta(20)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763452384209 nrkept=574 nrkeptmult=1336 Total energy=-3.881066207041167 Egs=-0.801982778801949 Kept: 574 out of 1857, ratio=0.309 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 21/67 (scale 0.0009962299283171772) ***** [1] xi(20)=0.0009962297707106864 xi_scaled(20)=0.9999998417970728 zeta(21)=0 Stats: nr=34 min=1 max=248 Emax=10.52606963280978 nrkept=498 nrkeptmult=1142 Total energy=-3.882663194592336 Egs=-1.603031093300114 Kept: 498 out of 2150, ratio=0.232 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 22/67 (scale 0.00070444093793406415) ***** [1] xi(21)=0.0007044408822112914 xi_scaled(21)=0.9999999208978784 zeta(22)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763431951887 nrkept=574 nrkeptmult=1336 Total energy=-3.883228144290173 Egs=-0.8019830583583036 Kept: 574 out of 1857, ratio=0.309 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 23/67 (scale 0.0004981149641585886) ***** [1] xi(22)=0.0004981149444575314 xi_scaled(22)=0.9999999604487747 zeta(23)=0 Stats: nr=34 min=1 max=248 Emax=10.52606949686872 nrkept=498 nrkeptmult=1142 Total energy=-3.88402663810811 Egs=-1.603031178325781 Kept: 498 out of 2150, ratio=0.232 Memory used: 65 MB Time elapsed: 1 s ***** [NRG] Iteration 24/67 (scale 0.00035222046896703208) ***** [1] xi(23)=0.000352220462001642 xi_scaled(23)=0.9999999802243461 zeta(24)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763426847337 nrkept=574 nrkeptmult=1336 Total energy=-3.884309112981645 Egs=-0.8019831282476693 Kept: 574 out of 1857, ratio=0.309 Memory used: 65 MB Time elapsed: 1 s ***** [NRG] Iteration 25/67 (scale 0.0002490574820792943) ***** [1] xi(24)=0.0002490574796166545 xi_scaled(24)=0.9999999901121628 zeta(25)=0 Stats: nr=34 min=1 max=248 Emax=10.52606946290463 nrkept=498 nrkeptmult=1142 Total energy=-3.884708359895908 Egs=-1.603031199583585 Kept: 498 out of 2150, ratio=0.232 Memory used: 65 MB Time elapsed: 1 s ***** [NRG] Iteration 26/67 (scale 0.00017611023448351604) ***** [1] xi(25)=0.0001761102336128409 xi_scaled(25)=0.9999999950560788 zeta(26)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425572971 nrkept=574 nrkeptmult=1336 Total energy=-3.884849597335752 Egs=-0.8019831457195156 Kept: 574 out of 1857, ratio=0.309 Memory used: 65 MB Time elapsed: 1 s ***** [NRG] Iteration 27/67 (scale 0.00012452874103964715) ***** [1] xi(26)=0.0001245287407318169 xi_scaled(26)=0.9999999975280389 zeta(27)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945442423 nrkept=498 nrkeptmult=1142 Total energy=-3.885049220793545 Egs=-1.603031204898578 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 28/67 (scale 8.8055117241758019e-05) ***** [1] xi(27)=8.805511713292358e-05 xi_scaled(27)=0.9999999987640191 zeta(28)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425255271 nrkept=574 nrkeptmult=1336 Total energy=-3.885119839513852 Egs=-0.8019831500871839 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 29/67 (scale 6.2264370519823575e-05) ***** [1] xi(28)=6.226437048134479e-05 xi_scaled(28)=0.9999999993820096 zeta(29)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945230945 nrkept=498 nrkeptmult=1142 Total energy=-3.885219651242831 Egs=-1.603031206227585 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 30/67 (scale 4.402755862087901e-05) ***** [1] xi(29)=4.402755860727471e-05 xi_scaled(29)=0.9999999996910048 zeta(30)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425176293 nrkept=574 nrkeptmult=1336 Total energy=-3.885254960603033 Egs=-0.8019831511789572 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 31/67 (scale 3.1132185259911788e-05) ***** [1] xi(30)=3.113218525510194e-05 xi_scaled(30)=0.9999999998455025 zeta(31)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945178342 nrkept=498 nrkeptmult=1142 Total energy=-3.885304866467533 Egs=-1.603031206559961 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 32/67 (scale 2.2013779310439505e-05) ***** [1] xi(31)=2.201377930873897e-05 xi_scaled(31)=0.9999999999227512 zeta(32)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425156771 nrkept=574 nrkeptmult=1336 Total energy=-3.88532252114764 Egs=-0.8019831514518316 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 33/67 (scale 1.5566092629955894e-05) ***** [1] xi(32)=1.556609262935466e-05 xi_scaled(32)=0.9999999999613756 zeta(33)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945165325 nrkept=498 nrkeptmult=1142 Total energy=-3.885347474079891 Egs=-1.603031206643115 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 34/67 (scale 1.1006889655219752e-05) ***** [1] xi(33)=1.100688965500719e-05 xi_scaled(33)=0.9999999999806879 zeta(34)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425152006 nrkept=574 nrkeptmult=1336 Total energy=-3.885356301419945 Egs=-0.8019831515200164 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 35/67 (scale 7.7830463149779469e-06) ***** [1] xi(34)=7.783046314902793e-06 xi_scaled(34)=0.9999999999903439 zeta(35)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945162138 nrkept=498 nrkeptmult=1142 Total energy=-3.885368777886071 Egs=-1.603031206663941 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 36/67 (scale 5.5034448276098762e-06) ***** [1] xi(35)=5.503444827583306e-06 xi_scaled(35)=0.999999999995172 zeta(36)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150877 nrkept=574 nrkeptmult=1336 Total energy=-3.885373191556098 Egs=-0.8019831515370393 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 37/67 (scale 3.8915231574889735e-06) ***** [1] xi(36)=3.891523157479579e-06 xi_scaled(36)=0.9999999999975859 zeta(37)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161375 nrkept=498 nrkeptmult=1142 Total energy=-3.885379429789161 Egs=-1.603031206669161 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 38/67 (scale 2.7517224138049381e-06) ***** [1] xi(37)=2.751722413801617e-06 xi_scaled(37)=0.9999999999987931 zeta(38)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150618 nrkept=574 nrkeptmult=1336 Total energy=-3.885381636624174 Egs=-0.8019831515412874 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 39/67 (scale 1.9457615787444867e-06) ***** [1] xi(38)=1.945761578743312e-06 xi_scaled(38)=0.9999999999993964 zeta(39)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161202 nrkept=498 nrkeptmult=1142 Total energy=-3.885384755740706 Egs=-1.603031206670479 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 40/67 (scale 1.3758612069024691e-06) ***** [1] xi(39)=1.375861206902054e-06 xi_scaled(39)=0.9999999999996984 zeta(40)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150573 nrkept=574 nrkeptmult=1336 Total energy=-3.885385859158212 Egs=-0.8019831515423397 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 41/67 (scale 9.7288078937224336e-07) ***** [1] xi(40)=9.728807893720966e-07 xi_scaled(40)=0.9999999999998491 zeta(41)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161166 nrkept=498 nrkeptmult=1142 Total energy=-3.885387418716478 Egs=-1.603031206670815 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 42/67 (scale 6.8793060345123453e-07) ***** [1] xi(41)=6.879306034511826e-07 xi_scaled(41)=0.9999999999999246 zeta(42)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150556 nrkept=574 nrkeptmult=1336 Total energy=-3.885387970425231 Egs=-0.8019831515426006 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 43/67 (scale 4.8644039468612168e-07) ***** [1] xi(42)=4.864403946861034e-07 xi_scaled(42)=0.9999999999999624 zeta(43)=0 Stats: nr=34 min=1 max=248 Emax=10.5260694516116 nrkept=498 nrkeptmult=1142 Total energy=-3.885388750204364 Egs=-1.603031206670894 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 44/67 (scale 3.4396530172561726e-07) ***** [1] xi(43)=3.439653017256108e-07 xi_scaled(43)=0.9999999999999812 zeta(44)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150559 nrkept=574 nrkeptmult=1336 Total energy=-3.885389026058741 Egs=-0.8019831515426694 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 45/67 (scale 2.4322019734306084e-07) ***** [1] xi(44)=2.432201973430586e-07 xi_scaled(44)=0.9999999999999907 zeta(45)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161162 nrkept=498 nrkeptmult=1142 Total energy=-3.885389415948307 Egs=-1.603031206670909 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 46/67 (scale 1.7198265086280863e-07) ***** [1] xi(45)=1.719826508628078e-07 xi_scaled(45)=0.9999999999999952 zeta(46)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150563 nrkept=574 nrkeptmult=1336 Total energy=-3.885389553875496 Egs=-0.8019831515426913 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 47/67 (scale 1.2161009867153042e-07) ***** [1] xi(46)=1.216100986715301e-07 xi_scaled(46)=0.9999999999999976 zeta(47)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161164 nrkept=498 nrkeptmult=1142 Total energy=-3.885389748820279 Egs=-1.603031206670903 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 48/67 (scale 8.5991325431404316e-08) ***** [1] xi(47)=8.599132543140421e-08 xi_scaled(47)=0.9999999999999988 zeta(48)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.8376342515057 nrkept=574 nrkeptmult=1336 Total energy=-3.885389817783873 Egs=-0.8019831515427048 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 49/67 (scale 6.080504933576521e-08) ***** [1] xi(48)=6.080504933576517e-08 xi_scaled(48)=0.9999999999999993 zeta(49)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161165 nrkept=498 nrkeptmult=1142 Total energy=-3.885389915256265 Egs=-1.603031206670905 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 50/67 (scale 4.2995662715702158e-08) ***** [1] xi(49)=4.299566271570214e-08 xi_scaled(49)=0.9999999999999997 zeta(50)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150568 nrkept=574 nrkeptmult=1336 Total energy=-3.885389949738062 Egs=-0.8019831515427029 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 51/67 (scale 3.0402524667882605e-08) ***** [1] xi(50)=3.04025246678826e-08 xi_scaled(50)=0.9999999999999998 zeta(51)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161166 nrkept=498 nrkeptmult=1142 Total energy=-3.885389998474258 Egs=-1.603031206670906 Kept: 498 out of 2150, ratio=0.232 Memory used: 67 MB Time elapsed: 2 s ***** [NRG] Iteration 52/67 (scale 2.1497831357851079e-08) ***** [1] xi(51)=2.149783135785108e-08 xi_scaled(51)=1 zeta(52)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150573 nrkept=574 nrkeptmult=1336 Total energy=-3.885390015715156 Egs=-0.8019831515427019 Kept: 574 out of 1857, ratio=0.309 Memory used: 67 MB Time elapsed: 2 s ***** [NRG] Iteration 53/67 (scale 1.5201262333941303e-08) ***** [1] xi(52)=1.52012623339413e-08 xi_scaled(52)=1 zeta(53)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161164 nrkept=498 nrkeptmult=1142 Total energy=-3.885390040083254 Egs=-1.603031206670896 Kept: 498 out of 2150, ratio=0.232 Memory used: 67 MB Time elapsed: 2 s ***** [NRG] Iteration 54/67 (scale 1.0748915678925539e-08) ***** [1] xi(53)=1.074891567892554e-08 xi_scaled(53)=1 zeta(54)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150571 nrkept=574 nrkeptmult=1336 Total energy=-3.885390048703703 Egs=-0.8019831515427133 Kept: 574 out of 1857, ratio=0.309 Memory used: 67 MB Time elapsed: 2 s ***** [NRG] Iteration 55/67 (scale 7.6006311669706513e-09) ***** [1] xi(54)=7.600631166970651e-09 xi_scaled(54)=1 zeta(55)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161161 nrkept=498 nrkeptmult=1142 Total energy=-3.885390060887752 Egs=-1.603031206670887 Kept: 498 out of 2150, ratio=0.232 Memory used: 67 MB Time elapsed: 2 s ***** [NRG] Iteration 56/67 (scale 5.3744578394627697e-09) ***** [1] xi(55)=5.37445783946277e-09 xi_scaled(55)=1 zeta(56)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150574 nrkept=574 nrkeptmult=1336 Total energy=-3.885390065197977 Egs=-0.8019831515427179 Kept: 574 out of 1857, ratio=0.309 Memory used: 67 MB Time elapsed: 2 s ***** [NRG] Iteration 57/67 (scale 3.8003155834853256e-09) ***** [1] xi(56)=3.800315583485326e-09 xi_scaled(56)=1 zeta(57)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161164 nrkept=498 nrkeptmult=1142 Total energy=-3.885390071290002 Egs=-1.603031206670869 Kept: 498 out of 2150, ratio=0.232 Memory used: 67 MB Time elapsed: 2 s ***** [NRG] Iteration 58/67 (scale 2.6872289197313849e-09) ***** [1] xi(57)=2.687228919731385e-09 xi_scaled(57)=1 zeta(58)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150585 nrkept=574 nrkeptmult=1336 Total energy=-3.885390073445114 Egs=-0.8019831515427338 Kept: 574 out of 1857, ratio=0.309 Memory used: 67 MB Time elapsed: 2 s ***** [NRG] Iteration 59/67 (scale 1.9001577917426628e-09) ***** [1] xi(58)=1.900157791742663e-09 xi_scaled(58)=1 zeta(59)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161166 nrkept=498 nrkeptmult=1142 Total energy=-3.885390076491126 Egs=-1.603031206670856 Kept: 498 out of 2150, ratio=0.232 Memory used: 67 MB Time elapsed: 3 s ***** [NRG] Iteration 60/67 (scale 1.3436144598656924e-09) ***** [1] xi(59)=1.343614459865692e-09 xi_scaled(59)=1 zeta(60)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150588 nrkept=574 nrkeptmult=1336 Total energy=-3.885390077568683 Egs=-0.8019831515427447 Kept: 574 out of 1857, ratio=0.309 Memory used: 67 MB Time elapsed: 3 s ***** [NRG] Iteration 61/67 (scale 9.5007889587133141e-10) ***** [1] xi(60)=9.500788958713314e-10 xi_scaled(60)=1 zeta(61)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161163 nrkept=498 nrkeptmult=1142 Total energy=-3.885390079091689 Egs=-1.603031206670835 Kept: 498 out of 2150, ratio=0.232 Memory used: 67 MB Time elapsed: 3 s ***** [NRG] Iteration 62/67 (scale 6.7180722993284622e-10) ***** [1] xi(61)=6.718072299328462e-10 xi_scaled(61)=1 zeta(62)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150589 nrkept=574 nrkeptmult=1336 Total energy=-3.885390079630467 Egs=-0.8019831515427599 Kept: 574 out of 1857, ratio=0.309 Memory used: 67 MB Time elapsed: 3 s ***** [NRG] Iteration 63/67 (scale 4.750394479356657e-10) ***** [1] xi(62)=4.750394479356657e-10 xi_scaled(62)=1 zeta(63)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161161 nrkept=498 nrkeptmult=1142 Total energy=-3.88539008039197 Egs=-1.60303120667082 Kept: 498 out of 2150, ratio=0.232 Memory used: 67 MB Time elapsed: 3 s ***** [NRG] Iteration 64/67 (scale 3.3590361496642311e-10) ***** [1] xi(63)=3.359036149664231e-10 xi_scaled(63)=1 zeta(64)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150598 nrkept=574 nrkeptmult=1336 Total energy=-3.885390080661359 Egs=-0.8019831515427678 Kept: 574 out of 1857, ratio=0.309 Memory used: 67 MB Time elapsed: 3 s ***** [NRG] Iteration 65/67 (scale 2.3751972396783285e-10) ***** [1] xi(64)=2.375197239678329e-10 xi_scaled(64)=1 zeta(65)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161164 nrkept=498 nrkeptmult=1142 Total energy=-3.88539008104211 Egs=-1.603031206670805 Kept: 498 out of 2150, ratio=0.232 Memory used: 67 MB Time elapsed: 3 s ***** [NRG] Iteration 66/67 (scale 1.6795180748321155e-10) ***** [1] xi(65)=1.679518074832116e-10 xi_scaled(65)=1 zeta(66)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.837634251506 nrkept=574 nrkeptmult=1336 Total energy=-3.885390081176805 Egs=-0.8019831515427789 Kept: 574 out of 1857, ratio=0.309 Memory used: 67 MB Time elapsed: 3 s ***** [NRG] Iteration 67/67 (scale 1.1875986198391643e-10) ***** [1] xi(66)=1.187598619839164e-10 xi_scaled(66)=1 zeta(67)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161162 nrkept=498 nrkeptmult=1142 Total energy=-3.88539008136718 Egs=-1.603031206670796 Kept: 498 out of 2150, ratio=0.232 Memory used: 67 MB Time elapsed: 3 s ** Iteration completed. Total energy: -3.88539008136718 TKW=0 Memory usage report =================== after diag: 69352 kB after recalc: 69352 kB after split: 69352 kB after trim: 69352 kB after trunc: 69352 kB diag_h: 69352 kB Peak usage: 69352 kB Timing report ============= All: 3 s diag: 3 s recalc f: 0 s Other: 0 s