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=0.25 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=1 Nmax=67 subspaces=6 Reading <||||> (e) Reading <||||> (z) length_coef_table=67 Nmax=67 Number of invariant subspaces: 6 (-2 1) 1 states 0.02610887405249567 (-1 2) 2 states 0.01226142455922721 0.03704199864888374 (0 1) 3 states 0 0.02610887405249567 0.04930342320811096 (0 3) 1 states 0.02319454915561529 (1 2) 2 states 0.01226142455922721 0.03704199864888374 (2 1) 1 states 0.02610887405249567 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) ***** [NRG] Iteration 1/67 (scale 1.2131570881878404) ***** [1] xi(0)=0.5739838990129388 xi_scaled(0)=0.4731323788169347 zeta(1)=0 Stats: nr=10 min=1 max=8 Emax=1.897919474550228 nrkept=35 nrkeptmult=64 Total energy=-1.148737231680175 Egs=-0.9140969523889484 Kept: 35 out of 35, ratio=1 Memory used: 43 MB Time elapsed: 0 s ***** [NRG] Iteration 2/67 (scale 0.85783160370214839) ***** [1] xi(1)=0.5417369026256507 xi_scaled(1)=0.6315189371523197 zeta(2)=0 Stats: nr=15 min=1 max=20 Emax=3.748768966243582 nrkept=126 nrkeptmult=256 Total energy=-1.605406247110788 Egs=-0.5323527525213151 Kept: 126 out of 126, ratio=1 Memory used: 43 MB Time elapsed: 0 s ***** [NRG] Iteration 3/67 (scale 0.6065785440939202) ***** [1] xi(2)=0.5912860462544053 xi_scaled(2)=0.9747889238938411 zeta(3)=0 Stats: nr=21 min=1 max=75 Emax=8.485545903680581 nrkept=462 nrkeptmult=1024 Total energy=-2.571075040048349 Egs=-1.591992994707774 Kept: 462 out of 462, ratio=1 Memory used: 59 MB Time elapsed: 0 s ***** [NRG] Iteration 4/67 (scale 0.4289158018510742) ***** [1] xi(3)=0.5158729607424856 xi_scaled(3)=1.202737130495379 zeta(4)=0 Stats: nr=28 min=1 max=210 Safeguard: keep additional 1 states Emax=10.31596491349161 nrkept=1468 nrkeptmult=3540 Total energy=-3.052774198174157 Egs=-1.123062279465892 Kept: 1468 out of 1716, ratio=0.855 Memory used: 63 MB Time elapsed: 0 s ***** [NRG] Iteration 5/67 (scale 0.3032892720469601) ***** [1] xi(4)=0.3404542429566779 xi_scaled(4)=1.122539681865052 zeta(5)=0 Stats: nr=36 min=1 max=655 Emax=10.33779965091078 nrkept=2232 nrkeptmult=5614 Total energy=-3.549532443841911 Egs=-1.637902462935905 Kept: 2232 out of 5512, ratio=0.405 Memory used: 84 MB Time elapsed: 0 s ***** [NRG] Iteration 6/67 (scale 0.2144579009255371) ***** [1] xi(5)=0.2214135831146372 xi_scaled(5)=1.032433788445571 zeta(6)=0 Stats: nr=42 min=2 max=841 Safeguard: keep additional 5 states Emax=10.02015358816592 nrkept=2242 nrkeptmult=5560 Total energy=-3.740249138238666 Egs=-0.8892966571699058 Kept: 2242 out of 8428, ratio=0.266 Memory used: 94 MB Time elapsed: 2 s ***** [NRG] Iteration 7/67 (scale 0.15164463602348005) ***** [1] xi(6)=0.152902811956196 xi_scaled(6)=1.008296870668878 zeta(7)=0 Stats: nr=44 min=1 max=963 Safeguard: keep additional 3 states Emax=10.00641640109437 nrkept=2066 nrkeptmult=5134 Total energy=-3.971375538660618 Egs=-1.52413172323593 Kept: 2066 out of 8445, ratio=0.245 Memory used: 93 MB Time elapsed: 3 s ***** [NRG] Iteration 8/67 (scale 0.10722895046276855) ***** [1] xi(7)=0.1075508678417629 xi_scaled(7)=1.003002149863493 zeta(8)=0 Stats: nr=42 min=1 max=791 Safeguard: keep additional 7 states Emax=10.43699519362934 nrkept=2158 nrkeptmult=5360 Total energy=-4.066288046743428 Egs=-0.8851388330595024 Kept: 2158 out of 7778, ratio=0.277 Memory used: 87 MB Time elapsed: 4 s ***** [NRG] Iteration 9/67 (scale 0.075822318011740025) ***** [1] xi(8)=0.07592236585864423 xi_scaled(8)=1.001319503934036 zeta(9)=0 Stats: nr=44 min=1 max=930 Safeguard: keep additional 3 states Emax=10.00284154697833 nrkept=1706 nrkeptmult=4224 Total energy=-4.179595047654256 Egs=-1.494375322227474 Kept: 1706 out of 8137, ratio=0.21 Memory used: 87 MB Time elapsed: 6 s ***** [NRG] Iteration 10/67 (scale 0.053614475231384275) ***** [1] xi(9)=0.05364782713658343 xi_scaled(9)=1.000622069041154 zeta(10)=0 Stats: nr=42 min=1 max=669 Safeguard: keep additional 1 states Emax=10.02754396689967 nrkept=1970 nrkeptmult=4888 Total energy=-4.228052490074748 Egs=-0.9038126776652012 Kept: 1970 out of 6436, ratio=0.306 Memory used: 97 MB Time elapsed: 7 s ***** [NRG] Iteration 11/67 (scale 0.037911159005870013) ***** [1] xi(10)=0.03792261705256315 xi_scaled(10)=1.000302234144078 zeta(11)=0 Stats: nr=44 min=1 max=850 Safeguard: keep additional 3 states Emax=10.00409368936237 nrkept=1654 nrkeptmult=4108 Total energy=-4.283632861009822 Egs=-1.466068893500953 Kept: 1654 out of 7433, ratio=0.223 Memory used: 87 MB Time elapsed: 8 s ***** [NRG] Iteration 12/67 (scale 0.026807237615692137) ***** [1] xi(11)=0.02681123139335603 xi_scaled(11)=1.000148981320685 zeta(12)=0 Stats: nr=42 min=1 max=646 Safeguard: keep additional 2 states Emax=10.029358065216 nrkept=1857 nrkeptmult=4609 Total energy=-4.308431416928319 Egs=-0.925069426175425 Kept: 1857 out of 6244, ratio=0.297 Memory used: 96 MB Time elapsed: 8 s ***** [NRG] Iteration 13/67 (scale 0.018955579502935006) ***** [1] xi(12)=0.01895698153749041 xi_scaled(12)=1.000073964214873 zeta(13)=0 Stats: nr=42 min=1 max=805 Safeguard: keep additional 3 states Emax=10.00021040656766 nrkept=1570 nrkeptmult=3872 Total energy=-4.335691902043362 Egs=-1.438124596023153 Kept: 1570 out of 6997, ratio=0.224 Memory used: 87 MB Time elapsed: 9 s ***** [NRG] Iteration 14/67 (scale 0.013403618807846069) ***** [1] xi(13)=0.01340411275001429 xi_scaled(13)=1.000036851403737 zeta(14)=0 Stats: nr=42 min=1 max=616 Safeguard: keep additional 1 states Emax=10.00176920762854 nrkept=1722 nrkeptmult=4292 Total energy=-4.34835963465049 Egs=-0.9450979462137609 Kept: 1722 out of 5918, ratio=0.291 Memory used: 93 MB Time elapsed: 10 s ***** [NRG] Iteration 15/67 (scale 0.0094777897514675032) ***** [1] xi(14)=0.009477964077759639 xi_scaled(14)=1.000018393137715 zeta(15)=0 Stats: nr=42 min=1 max=748 Emax=10.00596925895704 nrkept=1547 nrkeptmult=3808 Total energy=-4.361745417511648 Egs=-1.412331694642863 Kept: 1547 out of 6489, ratio=0.238 Memory used: 98 MB Time elapsed: 11 s ***** [NRG] Iteration 16/67 (scale 0.0067018094039230343) ***** [1] xi(15)=0.006701870983107951 xi_scaled(15)=1.000009188441689 zeta(16)=0 Stats: nr=42 min=1 max=605 Emax=10.00161004460053 nrkept=1595 nrkeptmult=3945 Total energy=-4.368196705250568 Egs=-0.9626188018930951 Kept: 1595 out of 5826, ratio=0.274 Memory used: 98 MB Time elapsed: 11 s ***** [NRG] Iteration 17/67 (scale 0.0047388948757337516) ***** [1] xi(16)=0.004738916637643105 xi_scaled(16)=1.00000459219078 zeta(17)=0 Stats: nr=40 min=1 max=703 Emax=10.00077755967478 nrkept=1438 nrkeptmult=3568 Total energy=-4.374778644699295 Egs=-1.38891864481541 Kept: 1438 out of 6012, ratio=0.239 Memory used: 98 MB Time elapsed: 12 s ***** [NRG] Iteration 18/67 (scale 0.0033509047019615172) ***** [1] xi(17)=0.003350912394258439 xi_scaled(17)=1.000002295588089 zeta(18)=0 Stats: nr=40 min=1 max=564 Safeguard: keep additional 3 states Emax=10.01811290984293 nrkept=1391 nrkeptmult=3379 Total energy=-4.378059444893823 Egs=-0.9790789313130801 Kept: 1391 out of 5412, ratio=0.257 Memory used: 98 MB Time elapsed: 13 s ***** [NRG] Iteration 19/67 (scale 0.0023694474378668758) ***** [1] xi(18)=0.002369450157204092 xi_scaled(18)=1.000001147667246 zeta(19)=0 Stats: nr=36 min=1 max=625 Emax=10.02188756949709 nrkept=1229 nrkeptmult=3046 Total energy=-4.381295757819682 Egs=-1.365851326405688 Kept: 1229 out of 5233, ratio=0.235 Memory used: 98 MB Time elapsed: 13 s ***** [NRG] Iteration 20/67 (scale 0.0016754523509807586) ***** [1] xi(19)=0.001675453312358546 xi_scaled(19)=1.000000573801927 zeta(20)=0 Stats: nr=40 min=1 max=486 Safeguard: keep additional 2 states Emax=10.00528209546335 nrkept=1169 nrkeptmult=2917 Total energy=-4.382966782159648 Egs=-0.9973571250699201 Kept: 1169 out of 4628, ratio=0.253 Memory used: 98 MB Time elapsed: 13 s ***** [NRG] Iteration 21/67 (scale 0.0011847237189334379) ***** [1] xi(20)=0.001184724058822427 xi_scaled(20)=1.00000028689304 zeta(21)=0 Stats: nr=34 min=1 max=529 Safeguard: keep additional 5 states Emax=10.00311431158217 nrkept=1008 nrkeptmult=2526 Total energy=-4.384554671895628 Egs=-1.340303828313436 Kept: 1008 out of 4412, ratio=0.228 Memory used: 98 MB Time elapsed: 14 s ***** [NRG] Iteration 22/67 (scale 0.00083772617549037929) ***** [1] xi(21)=0.0008377262956576245 xi_scaled(21)=1.000000143444539 zeta(22)=0 Stats: nr=40 min=1 max=408 Safeguard: keep additional 1 states Emax=10.01538309080739 nrkept=977 nrkeptmult=2469 Total energy=-4.385409037688595 Egs=-1.019862835809155 Kept: 977 out of 3804, ratio=0.257 Memory used: 98 MB Time elapsed: 14 s ***** [NRG] Iteration 23/67 (scale 0.00059236185946671895) ***** [1] xi(22)=0.0005923619019519626 xi_scaled(22)=1.000000071721774 zeta(23)=0 Stats: nr=34 min=1 max=443 Safeguard: keep additional 2 states Emax=10.00349881374874 nrkept=860 nrkeptmult=2206 Total energy=-4.386185041192625 Egs=-1.310015983691092 Kept: 860 out of 3693, ratio=0.233 Memory used: 98 MB Time elapsed: 14 s ***** [NRG] Iteration 24/67 (scale 0.00041886308774518965) ***** [1] xi(23)=0.0004188631027659398 xi_scaled(23)=1.000000035860763 zeta(24)=0 Stats: nr=40 min=1 max=354 Safeguard: keep additional 1 states Emax=10.00855935214753 nrkept=876 nrkeptmult=2184 Total energy=-4.386624109126712 Egs=-1.048237352330861 Kept: 876 out of 3260, ratio=0.269 Memory used: 98 MB Time elapsed: 14 s ***** [NRG] Iteration 25/67 (scale 0.00029618092973335947) ***** [1] xi(24)=0.0002961809350439874 xi_scaled(24)=1.000000017930351 zeta(25)=0 Stats: nr=34 min=1 max=404 Emax=10.00200852560263 nrkept=825 nrkeptmult=2110 Total energy=-4.387001244643177 Egs=-1.273328153857225 Kept: 825 out of 3305, ratio=0.25 Memory used: 98 MB Time elapsed: 14 s ***** [NRG] Iteration 26/67 (scale 0.00020943154387259482) ***** [1] xi(25)=0.0002094315457501837 xi_scaled(25)=1.000000008965168 zeta(26)=0 Stats: nr=40 min=1 max=339 Safeguard: keep additional 1 states Emax=10.00279986293513 nrkept=844 nrkeptmult=2104 Total energy=-4.387228267044174 Egs=-1.083993350761939 Kept: 844 out of 3122, ratio=0.27 Memory used: 98 MB Time elapsed: 15 s ***** [NRG] Iteration 27/67 (scale 0.00014809046486667974) ***** [1] xi(26)=0.0001480904655305074 xi_scaled(26)=1.000000004482582 zeta(27)=0 Stats: nr=34 min=1 max=388 Safeguard: keep additional 2 states Emax=10.01806941063043 nrkept=814 nrkeptmult=2080 Total energy=-4.387410240688257 Egs=-1.228800545984254 Kept: 814 out of 3181, ratio=0.256 Memory used: 98 MB Time elapsed: 15 s ***** [NRG] Iteration 28/67 (scale 0.00010471577193629741) ***** [1] xi(27)=0.0001047157721709959 xi_scaled(27)=1.00000000224129 zeta(28)=0 Stats: nr=40 min=1 max=332 Safeguard: keep additional 1 states Emax=10.01885702903783 nrkept=823 nrkeptmult=2043 Total energy=-4.38752845247565 Egs=-1.128882356568804 Kept: 823 out of 3078, ratio=0.267 Memory used: 98 MB Time elapsed: 15 s ***** [NRG] Iteration 29/67 (scale 7.4045232433339868e-05) ***** [1] xi(28)=7.404523251631829e-05 xi_scaled(28)=1.000000001120645 zeta(29)=0 Stats: nr=34 min=1 max=381 Safeguard: keep additional 4 states Emax=10.02044666697896 nrkept=811 nrkeptmult=2074 Total energy=-4.387615473969038 Egs=-1.175247757715911 Kept: 811 out of 3101, ratio=0.262 Memory used: 98 MB Time elapsed: 15 s ***** [NRG] Iteration 30/67 (scale 5.2357885968148706e-05) ***** [1] xi(29)=5.235788599748601e-05 xi_scaled(29)=1.000000000560322 zeta(30)=0 Stats: nr=40 min=1 max=331 Safeguard: keep additional 1 states Emax=10.00307888042228 nrkept=790 nrkeptmult=1968 Total energy=-4.387677502048742 Egs=-1.184694121187097 Kept: 790 out of 3066, ratio=0.258 Memory used: 98 MB Time elapsed: 15 s ***** [NRG] Iteration 31/67 (scale 3.7022616216669934e-05) ***** [1] xi(30)=3.702261622704224e-05 xi_scaled(30)=1.000000000280161 zeta(31)=0 Stats: nr=34 min=1 max=364 Safeguard: keep additional 1 states Emax=10.00585895983722 nrkept=795 nrkeptmult=2024 Total energy=-4.387718688471804 Egs=-1.112466575027185 Kept: 795 out of 2977, ratio=0.267 Memory used: 98 MB Time elapsed: 15 s ***** [NRG] Iteration 32/67 (scale 2.6178942984074353e-05) ***** [1] xi(31)=2.617894298774152e-05 xi_scaled(31)=1.000000000140081 zeta(32)=0 Stats: nr=38 min=1 max=328 Safeguard: keep additional 2 states Emax=10.00714078503589 nrkept=767 nrkeptmult=1931 Total energy=-4.387751471991353 Egs=-1.252285837888007 Kept: 767 out of 3004, ratio=0.255 Memory used: 98 MB Time elapsed: 15 s ***** [NRG] Iteration 33/67 (scale 1.8511308108334967e-05) ***** [1] xi(32)=1.851130810963151e-05 xi_scaled(32)=1.00000000007004 zeta(33)=0 Stats: nr=34 min=1 max=351 Safeguard: keep additional 2 states Emax=10.01712829169324 nrkept=793 nrkeptmult=2002 Total energy=-4.387770775092022 Egs=-1.042773452660148 Kept: 793 out of 2894, ratio=0.274 Memory used: 98 MB Time elapsed: 15 s ***** [NRG] Iteration 34/67 (scale 1.3089471492037176e-05) ***** [1] xi(33)=1.308947149249557e-05 xi_scaled(33)=1.00000000003502 zeta(34)=0 Stats: nr=38 min=1 max=326 Safeguard: keep additional 2 states Emax=10.00934460749769 nrkept=753 nrkeptmult=1905 Total energy=-4.3877881779089 Egs=-1.329527848988439 Kept: 753 out of 2992, ratio=0.252 Memory used: 98 MB Time elapsed: 15 s ***** [NRG] Iteration 35/67 (scale 9.2556540541674836e-06) ***** [1] xi(34)=9.255654054329551e-06 xi_scaled(34)=1.00000000001751 zeta(35)=0 Stats: nr=34 min=1 max=343 Safeguard: keep additional 3 states Emax=10.00011701718973 nrkept=757 nrkeptmult=1892 Total energy=-4.387797180009487 Egs=-0.9726055592180428 Kept: 757 out of 2845, ratio=0.266 Memory used: 98 MB Time elapsed: 16 s ***** [NRG] Iteration 36/67 (scale 6.5447357460185882e-06) ***** [1] xi(35)=6.544735746075888e-06 xi_scaled(35)=1.000000000008755 zeta(36)=0 Stats: nr=38 min=1 max=314 Safeguard: keep additional 4 states Emax=10.00831218485064 nrkept=710 nrkeptmult=1764 Total energy=-4.387806401398543 Egs=-1.408978057192681 Kept: 710 out of 2856, ratio=0.249 Memory used: 98 MB Time elapsed: 16 s ***** [NRG] Iteration 37/67 (scale 4.6278270270837418e-06) ***** [1] xi(36)=4.627827027104e-06 xi_scaled(36)=1.000000000004378 zeta(37)=0 Stats: nr=33 min=1 max=329 Safeguard: keep additional 1 states Emax=10.00127587194883 nrkept=719 nrkeptmult=1776 Total energy=-4.387810619162672 Egs=-0.9113919134024361 Kept: 719 out of 2677, ratio=0.269 Memory used: 98 MB Time elapsed: 16 s ***** [NRG] Iteration 38/67 (scale 3.2723678730092941e-06) ***** [1] xi(37)=3.272367873016457e-06 xi_scaled(37)=1.000000000002189 zeta(38)=0 Stats: nr=36 min=1 max=300 Safeguard: keep additional 1 states Emax=10.00248033441463 nrkept=649 nrkeptmult=1589 Total energy=-4.387815459043183 Egs=-1.479014798530045 Kept: 649 out of 2710, ratio=0.239 Memory used: 98 MB Time elapsed: 16 s ***** [NRG] Iteration 39/67 (scale 2.3139135135418709e-06) ***** [1] xi(38)=2.313913513544403e-06 xi_scaled(38)=1.000000000001094 zeta(39)=0 Stats: nr=33 min=1 max=308 Safeguard: keep additional 1 states Emax=10.00174531477427 nrkept=674 nrkeptmult=1652 Total energy=-4.387817463126803 Egs=-0.8661013508863108 Kept: 674 out of 2445, ratio=0.276 Memory used: 98 MB Time elapsed: 16 s ***** [NRG] Iteration 40/67 (scale 1.6361839365046471e-06) ***** [1] xi(39)=1.636183936505542e-06 xi_scaled(39)=1.000000000000547 zeta(40)=0 Stats: nr=36 min=1 max=281 Safeguard: keep additional 1 states Emax=10.01157482544256 nrkept=592 nrkeptmult=1416 Total energy=-4.387819967807208 Egs=-1.53080613328387 Kept: 592 out of 2538, ratio=0.233 Memory used: 98 MB Time elapsed: 16 s ***** [NRG] Iteration 41/67 (scale 1.1569567567709354e-06) ***** [1] xi(40)=1.156956756771252e-06 xi_scaled(40)=1.000000000000274 zeta(41)=0 Stats: nr=33 min=1 max=287 Safeguard: keep additional 1 states Emax=10.04577818012656 nrkept=603 nrkeptmult=1444 Total energy=-4.387820936355728 Egs=-0.837151875821314 Kept: 603 out of 2222, ratio=0.271 Memory used: 98 MB Time elapsed: 16 s ***** [NRG] Iteration 42/67 (scale 8.1809196825232353e-07) ***** [1] xi(41)=8.180919682524354e-07 xi_scaled(41)=1.000000000000137 zeta(42)=0 Stats: nr=36 min=1 max=256 Emax=10.00422692858648 nrkept=535 nrkeptmult=1261 Total energy=-4.387822215580924 Egs=-1.563669178561088 Kept: 535 out of 2264, ratio=0.236 Memory used: 98 MB Time elapsed: 16 s ***** [NRG] Iteration 43/67 (scale 5.7847837838546772e-07) ***** [1] xi(42)=5.784783783855073e-07 xi_scaled(42)=1.000000000000068 zeta(43)=0 Stats: nr=33 min=1 max=262 Safeguard: keep additional 1 states Emax=10.08524419488576 nrkept=569 nrkeptmult=1328 Total energy=-4.38782269021251 Egs=-0.8204828458107779 Kept: 569 out of 2005, ratio=0.284 Memory used: 98 MB Time elapsed: 16 s ***** [NRG] Iteration 44/67 (scale 4.0904598412616176e-07) ***** [1] xi(43)=4.090459841261758e-07 xi_scaled(43)=1.000000000000034 zeta(44)=0 Stats: nr=34 min=1 max=245 Safeguard: keep additional 1 states Emax=10.02529890528399 nrkept=505 nrkeptmult=1165 Total energy=-4.387823337497548 Egs=-1.582426091454626 Kept: 505 out of 2132, ratio=0.237 Memory used: 98 MB Time elapsed: 16 s ***** [NRG] Iteration 45/67 (scale 2.8923918919273386e-07) ***** [1] xi(44)=2.892391891927388e-07 xi_scaled(44)=1.000000000000017 zeta(45)=0 Stats: nr=33 min=1 max=249 Emax=10.4457191325039 nrkept=567 nrkeptmult=1322 Total energy=-4.387823572210451 Egs=-0.8114837565042986 Kept: 567 out of 1886, ratio=0.301 Memory used: 98 MB Time elapsed: 16 s ***** [NRG] Iteration 46/67 (scale 2.0452299206308088e-07) ***** [1] xi(45)=2.045229920630826e-07 xi_scaled(45)=1.000000000000008 zeta(46)=0 Stats: nr=34 min=1 max=244 Safeguard: keep additional 1 states Emax=10.19783647284379 nrkept=499 nrkeptmult=1149 Total energy=-4.387823897909592 Egs=-1.592481789458616 Kept: 499 out of 2124, ratio=0.235 Memory used: 98 MB Time elapsed: 16 s ***** [NRG] Iteration 47/67 (scale 1.4461959459636693e-07) ***** [1] xi(46)=1.446195945963676e-07 xi_scaled(46)=1.000000000000004 zeta(47)=0 Stats: nr=33 min=1 max=245 Emax=10.66842076995259 nrkept=567 nrkeptmult=1322 Total energy=-4.387824014588582 Egs=-0.8067993136727152 Kept: 567 out of 1862, ratio=0.305 Memory used: 98 MB Time elapsed: 16 s ***** [NRG] Iteration 48/67 (scale 1.0226149603154044e-07) ***** [1] xi(47)=1.022614960315407e-07 xi_scaled(47)=1.000000000000002 zeta(48)=0 Stats: nr=34 min=1 max=244 Safeguard: keep additional 1 states Emax=10.40004322254119 nrkept=499 nrkeptmult=1149 Total energy=-4.387824177971026 Egs=-1.597692676829068 Kept: 499 out of 2124, ratio=0.235 Memory used: 98 MB Time elapsed: 16 s ***** [NRG] Iteration 49/67 (scale 7.2309797298183465e-08) ***** [1] xi(48)=7.230979729818354e-08 xi_scaled(48)=1.000000000000001 zeta(49)=0 Stats: nr=33 min=1 max=245 Emax=10.75365443694402 nrkept=567 nrkeptmult=1322 Total energy=-4.387824236137615 Egs=-0.8044081282544485 Kept: 567 out of 1862, ratio=0.305 Memory used: 98 MB Time elapsed: 17 s ***** [NRG] Iteration 50/67 (scale 5.113074801577022e-08) ***** [1] xi(49)=5.113074801577025e-08 xi_scaled(49)=1.000000000000001 zeta(50)=0 Stats: nr=34 min=1 max=244 Emax=10.50111290164668 nrkept=498 nrkeptmult=1142 Total energy=-4.387824317964488 Egs=-1.600345714845854 Kept: 498 out of 2124, ratio=0.234 Memory used: 98 MB Time elapsed: 17 s ***** [NRG] Iteration 51/67 (scale 3.6154898649091733e-08) ***** [1] xi(50)=3.615489864909175e-08 xi_scaled(50)=1 zeta(51)=0 Stats: nr=33 min=1 max=246 Emax=10.79762853212385 nrkept=567 nrkeptmult=1322 Total energy=-4.387824347004099 Egs=-0.8031999201113214 Kept: 567 out of 1857, ratio=0.305 Memory used: 98 MB Time elapsed: 17 s ***** [NRG] Iteration 52/67 (scale 2.556537400788511e-08) ***** [1] xi(51)=2.556537400788511e-08 xi_scaled(51)=1 zeta(52)=0 Stats: nr=34 min=1 max=244 Emax=10.51352101001155 nrkept=498 nrkeptmult=1142 Total energy=-4.38782438795176 Egs=-1.601684369551748 Kept: 498 out of 2124, ratio=0.234 Memory used: 98 MB Time elapsed: 17 s ***** [NRG] Iteration 53/67 (scale 1.8077449324545866e-08) ***** [1] xi(52)=1.807744932454587e-08 xi_scaled(52)=1 zeta(53)=0 Stats: nr=33 min=1 max=246 Emax=10.81985141014286 nrkept=567 nrkeptmult=1322 Total energy=-4.387824402460587 Egs=-0.8025926130749887 Kept: 567 out of 1857, ratio=0.305 Memory used: 98 MB Time elapsed: 17 s ***** [NRG] Iteration 54/67 (scale 1.2782687003942555e-08) ***** [1] xi(53)=1.278268700394256e-08 xi_scaled(53)=1 zeta(54)=0 Stats: nr=34 min=1 max=244 Emax=10.51977875468144 nrkept=498 nrkeptmult=1142 Total energy=-4.387824422943011 Egs=-1.602356760974571 Kept: 498 out of 2124, ratio=0.234 Memory used: 98 MB Time elapsed: 17 s ***** [NRG] Iteration 55/67 (scale 9.0387246622729332e-09) ***** [1] xi(54)=9.038724662272933e-09 xi_scaled(54)=1 zeta(55)=0 Stats: nr=33 min=1 max=246 Emax=10.83043012868844 nrkept=567 nrkeptmult=1324 Total energy=-4.387824430194673 Egs=-0.8022881525271168 Kept: 567 out of 1857, ratio=0.305 Memory used: 98 MB Time elapsed: 17 s ***** [NRG] Iteration 56/67 (scale 6.3913435019712775e-09) ***** [1] xi(55)=6.391343501971278e-09 xi_scaled(55)=1 zeta(56)=0 Stats: nr=34 min=1 max=243 Emax=10.52293150252326 nrkept=498 nrkeptmult=1142 Total energy=-4.387824440438039 Egs=-1.602693726496887 Kept: 498 out of 2124, ratio=0.234 Memory used: 98 MB Time elapsed: 17 s ***** [NRG] Iteration 57/67 (scale 4.5193623311364666e-09) ***** [1] xi(56)=4.519362331136467e-09 xi_scaled(56)=1 zeta(57)=0 Stats: nr=33 min=1 max=246 Emax=10.83404270273837 nrkept=567 nrkeptmult=1324 Total energy=-4.387824444063181 Egs=-0.8021357197016612 Kept: 567 out of 1857, ratio=0.305 Memory used: 98 MB Time elapsed: 17 s ***** [NRG] Iteration 58/67 (scale 3.1956717509856388e-09) ***** [1] xi(57)=3.195671750985639e-09 xi_scaled(57)=1 zeta(58)=0 Stats: nr=34 min=1 max=243 Emax=10.52450652966135 nrkept=498 nrkeptmult=1142 Total energy=-4.387824449185403 Egs=-1.602862402185863 Kept: 498 out of 2124, ratio=0.234 Memory used: 98 MB Time elapsed: 17 s ***** [NRG] Iteration 59/67 (scale 2.2596811655682333e-09) ***** [1] xi(58)=2.259681165568233e-09 xi_scaled(58)=1 zeta(59)=0 Stats: nr=33 min=1 max=246 Emax=10.8358454957157 nrkept=567 nrkeptmult=1324 Total energy=-4.387824450997801 Egs=-0.8020594525519443 Kept: 567 out of 1857, ratio=0.305 Memory used: 98 MB Time elapsed: 17 s ***** [NRG] Iteration 60/67 (scale 1.5978358754928194e-09) ***** [1] xi(59)=1.597835875492819e-09 xi_scaled(59)=1 zeta(60)=0 Stats: nr=34 min=1 max=243 Emax=10.52529491444706 nrkept=498 nrkeptmult=1142 Total energy=-4.387824453559047 Egs=-1.602946788321193 Kept: 498 out of 2124, ratio=0.234 Memory used: 98 MB Time elapsed: 17 s ***** [NRG] Iteration 61/67 (scale 1.1298405827841166e-09) ***** [1] xi(60)=1.129840582784117e-09 xi_scaled(60)=1 zeta(61)=0 Stats: nr=33 min=1 max=246 Emax=10.83674602962636 nrkept=567 nrkeptmult=1324 Total energy=-4.387824454465203 Egs=-0.8020213062809478 Kept: 567 out of 1857, ratio=0.305 Memory used: 98 MB Time elapsed: 17 s ***** [NRG] Iteration 62/67 (scale 7.9891793774640969e-10) ***** [1] xi(61)=7.989179377464097e-10 xi_scaled(61)=1 zeta(62)=0 Stats: nr=34 min=1 max=243 Emax=10.52568932504336 nrkept=498 nrkeptmult=1142 Total energy=-4.38782445574586 Egs=-1.602988993468596 Kept: 498 out of 2124, ratio=0.234 Memory used: 98 MB Time elapsed: 17 s ***** [NRG] Iteration 63/67 (scale 5.6492029139205832e-10) ***** [1] xi(62)=5.649202913920583e-10 xi_scaled(62)=1 zeta(63)=0 Stats: nr=33 min=1 max=246 Emax=10.83719608380651 nrkept=567 nrkeptmult=1324 Total energy=-4.387824456198927 Egs=-0.8020022299701317 Kept: 567 out of 1857, ratio=0.305 Memory used: 98 MB Time elapsed: 17 s ***** [NRG] Iteration 64/67 (scale 3.9945896887320485e-10) ***** [1] xi(63)=3.994589688732048e-10 xi_scaled(63)=1 zeta(64)=0 Stats: nr=34 min=1 max=243 Emax=10.52588658493001 nrkept=498 nrkeptmult=1142 Total energy=-4.387824456839263 Egs=-1.603010099062982 Kept: 498 out of 2124, ratio=0.234 Memory used: 98 MB Time elapsed: 17 s ***** [NRG] Iteration 65/67 (scale 2.8246014569602916e-10) ***** [1] xi(64)=2.824601456960292e-10 xi_scaled(64)=1 zeta(65)=0 Stats: nr=33 min=1 max=246 Emax=10.83742105805385 nrkept=567 nrkeptmult=1324 Total energy=-4.387824457065794 Egs=-0.801992691020862 Kept: 567 out of 1857, ratio=0.305 Memory used: 98 MB Time elapsed: 17 s ***** [NRG] Iteration 66/67 (scale 1.9972948443660242e-10) ***** [1] xi(65)=1.997294844366024e-10 xi_scaled(65)=1 zeta(66)=0 Stats: nr=34 min=1 max=243 Emax=10.52598522852213 nrkept=498 nrkeptmult=1142 Total energy=-4.387824457385965 Egs=-1.603020652615347 Kept: 498 out of 2124, ratio=0.234 Memory used: 98 MB Time elapsed: 17 s ***** [NRG] Iteration 67/67 (scale 1.4123007284801458e-10) ***** [1] xi(66)=1.412300728480146e-10 xi_scaled(66)=1 zeta(67)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 2 states Emax=10.83753605501114 nrkept=569 nrkeptmult=1330 Total energy=-4.38782445749923 Egs=-0.8019879213477987 Kept: 569 out of 1857, ratio=0.306 Memory used: 98 MB Time elapsed: 17 s ** Iteration completed. Total energy: -4.38782445749923 TKW=3.184971859948173e-06 Memory usage report =================== after diag: 114532 kB after recalc: 116220 kB after split: 116220 kB after trim: 101032 kB after trunc: 114532 kB diag_h: 114532 kB Peak usage: 116220 kB Timing report ============= All: 17 s diag: 17 s recalc f: 0 s Other: 0 s