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=1 Nmax=67 subspaces=6 Reading <||||> (e) Reading <||||> (z) length_coef_table=67 Nmax=67 Number of invariant subspaces: 6 (-2 1) 1 states 0.03104885878793778 (-1 2) 2 states 0.01458137332590211 0.04405060834717373 (0 1) 3 states 0 0.03104885878793778 0.05863198167307584 (0 3) 1 states 0.02758312288513805 (1 2) 2 states 0.01458137332590211 0.04405060834717373 (2 1) 1 states 0.03104885878793778 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 1.0201394465967895) ***** [1] xi(0)=0.5953226115322621 xi_scaled(0)=0.5835698379454624 zeta(1)=0 Stats: nr=10 min=1 max=8 Emax=2.340635542347029 nrkept=35 nrkeptmult=64 Total energy=-1.191387323427337 Egs=-1.128858699338077 Kept: 35 out of 35, 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=15 min=1 max=20 Emax=4.614666672954618 nrkept=126 nrkeptmult=256 Total energy=-1.661889181106799 Egs=-0.6522540721974716 Kept: 126 out of 126, 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=21 min=1 max=75 Emax=9.707115090123699 nrkept=462 nrkeptmult=1024 Total energy=-2.473152754022531 Egs=-1.590495447700071 Kept: 462 out of 462, ratio=1 Memory used: 59 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=28 min=1 max=210 Emax=10.21040671292363 nrkept=1259 nrkeptmult=3041 Total energy=-2.795561976376055 Egs=-0.8939081738434782 Kept: 1259 out of 1716, ratio=0.734 Memory used: 62 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=36 min=1 max=561 Safeguard: keep additional 3 states Emax=10.20638170095346 nrkept=1883 nrkeptmult=4684 Total energy=-3.189433919726673 Egs=-1.544384719812902 Kept: 1883 out of 4728, ratio=0.398 Memory used: 78 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=42 min=1 max=718 Safeguard: keep additional 3 states Emax=10.23731160694442 nrkept=2124 nrkeptmult=5286 Total energy=-3.345431818128739 Egs=-0.8650360276053459 Kept: 2124 out of 7092, ratio=0.299 Memory used: 86 MB Time elapsed: 1 s ***** [NRG] Iteration 7/67 (scale 0.12751743082459868) ***** [1] xi(6)=0.1273062622245961 xi_scaled(6)=0.9983440020816209 zeta(7)=0 Stats: nr=44 min=1 max=910 Safeguard: keep additional 2 states Emax=10.01806768655876 nrkept=1921 nrkeptmult=4746 Total energy=-3.538123359372003 Egs=-1.511099619849728 Kept: 1921 out of 8010, ratio=0.24 Memory used: 107 MB Time elapsed: 3 s ***** [NRG] Iteration 8/67 (scale 0.090168440055560212) ***** [1] xi(7)=0.09006951794450192 xi_scaled(7)=0.9989029186819985 zeta(8)=0 Stats: nr=42 min=1 max=745 Safeguard: keep additional 2 states Emax=10.01693944426253 nrkept=2091 nrkeptmult=5209 Total energy=-3.617985772986692 Egs=-0.8857025092757371 Kept: 2091 out of 7230, ratio=0.289 Memory used: 92 MB Time elapsed: 4 s ***** [NRG] Iteration 9/67 (scale 0.063758715412299341) ***** [1] xi(8)=0.06372036781979587 xi_scaled(8)=0.999398551362657 zeta(9)=0 Stats: nr=44 min=1 max=893 Safeguard: keep additional 1 states Emax=10.01261939932012 nrkept=1688 nrkeptmult=4186 Total energy=-3.712743356865225 Egs=-1.486190292037382 Kept: 1688 out of 7885, ratio=0.214 Memory used: 94 MB Time elapsed: 5 s ***** [NRG] Iteration 10/67 (scale 0.045084220027780106) ***** [1] xi(9)=0.0450701229509296 xi_scaled(9)=0.9996873168296618 zeta(10)=0 Stats: nr=42 min=1 max=663 Emax=10.01241941228111 nrkept=1873 nrkeptmult=4643 Total energy=-3.753690018213566 Egs=-0.9082260117422295 Kept: 1873 out of 6372, ratio=0.294 Memory used: 96 MB Time elapsed: 6 s ***** [NRG] Iteration 11/67 (scale 0.031879357706149671) ***** [1] xi(10)=0.03187428225100154 xi_scaled(10)=0.9998407918002956 zeta(11)=0 Stats: nr=42 min=1 max=815 Safeguard: keep additional 3 states Emax=10.01135597616707 nrkept=1654 nrkeptmult=4108 Total energy=-3.800191923664611 Egs=-1.458683888166148 Kept: 1654 out of 7057, ratio=0.234 Memory used: 104 MB Time elapsed: 7 s ***** [NRG] Iteration 12/67 (scale 0.022542110013890053) ***** [1] xi(11)=0.02254029972442727 xi_scaled(11)=0.999919692989624 zeta(12)=0 Stats: nr=42 min=1 max=646 Safeguard: keep additional 2 states Emax=10.08209329281532 nrkept=1857 nrkeptmult=4609 Total energy=-3.821157780074478 Egs=-0.9300751525455041 Kept: 1857 out of 6244, ratio=0.297 Memory used: 104 MB Time elapsed: 8 s ***** [NRG] Iteration 13/67 (scale 0.015939678853074835) ***** [1] xi(12)=0.01593903604414499 xi_scaled(12)=0.9999596724039568 zeta(13)=0 Stats: nr=42 min=1 max=805 Safeguard: keep additional 2 states Emax=10.00184970718888 nrkept=1563 nrkeptmult=3848 Total energy=-3.843973040716496 Egs=-1.431350082540516 Kept: 1563 out of 6997, ratio=0.223 Memory used: 104 MB Time elapsed: 9 s ***** [NRG] Iteration 14/67 (scale 0.011271055006945026) ***** [1] xi(13)=0.0112708272513763 xi_scaled(13)=0.999979792879319 zeta(14)=0 Stats: nr=42 min=1 max=614 Safeguard: keep additional 1 states Emax=10.00148094854709 nrkept=1690 nrkeptmult=4196 Total energy=-3.854676576815962 Egs=-0.9496481112788965 Kept: 1690 out of 5890, ratio=0.287 Memory used: 104 MB Time elapsed: 10 s ***** [NRG] Iteration 15/67 (scale 0.0079698394265374176) ***** [1] xi(14)=0.007969758816662351 xi_scaled(14)=0.9999898856337308 zeta(15)=0 Stats: nr=42 min=1 max=734 Emax=10.00686864299397 nrkept=1539 nrkeptmult=3784 Total energy=-3.865884440125944 Egs=-1.406284707903071 Kept: 1539 out of 6361, ratio=0.242 Memory used: 104 MB Time elapsed: 11 s ***** [NRG] Iteration 16/67 (scale 0.0056355275034725132) ***** [1] xi(15)=0.005635498988370923 xi_scaled(15)=0.9999949401184586 zeta(16)=0 Stats: nr=42 min=1 max=602 Safeguard: keep additional 2 states Emax=10.0026301731342 nrkept=1553 nrkeptmult=3827 Total energy=-3.871332377041275 Egs=-0.9667128608588741 Kept: 1553 out of 5794, ratio=0.268 Memory used: 104 MB Time elapsed: 11 s ***** [NRG] Iteration 17/67 (scale 0.0039849197132687088) ***** [1] xi(16)=0.003984909628971153 xi_scaled(16)=0.9999974693850111 zeta(17)=0 Stats: nr=40 min=1 max=685 Safeguard: keep additional 2 states Emax=10.00220145986391 nrkept=1361 nrkeptmult=3372 Total energy=-3.876844431207636 Egs=-1.383228411856759 Kept: 1361 out of 5846, ratio=0.233 Memory used: 104 MB Time elapsed: 12 s ***** [NRG] Iteration 18/67 (scale 0.0028177637517362566) ***** [1] xi(17)=0.002817760185923852 xi_scaled(17)=0.9999987345239988 zeta(18)=0 Stats: nr=40 min=1 max=539 Safeguard: keep additional 1 states Emax=10.01220084411472 nrkept=1310 nrkeptmult=3220 Total energy=-3.879615312495299 Egs=-0.9833618187314227 Kept: 1310 out of 5124, ratio=0.256 Memory used: 104 MB Time elapsed: 12 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=594 Emax=10.00048387818917 nrkept=1178 nrkeptmult=2922 Total energy=-3.88232466011915 Egs=-1.359800356744657 Kept: 1178 out of 4936, ratio=0.239 Memory used: 104 MB Time elapsed: 13 s ***** [NRG] Iteration 20/67 (scale 0.0014088818758681283) ***** [1] xi(19)=0.001408881430097072 xi_scaled(19)=0.9999996835994099 zeta(20)=0 Stats: nr=40 min=1 max=469 Safeguard: keep additional 1 states Emax=10.00701744206982 nrkept=1137 nrkeptmult=2839 Total energy=-3.883737080058924 Egs=-1.002511256597567 Kept: 1137 out of 4442, ratio=0.256 Memory used: 104 MB Time elapsed: 13 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=516 Safeguard: keep additional 2 states Emax=10.00979809946398 nrkept=982 nrkeptmult=2480 Total energy=-3.885065304148937 Egs=-1.33325054011958 Kept: 982 out of 4293, ratio=0.229 Memory used: 104 MB Time elapsed: 14 s ***** [NRG] Iteration 22/67 (scale 0.00070444093793406415) ***** [1] xi(21)=0.0007044408822112914 xi_scaled(21)=0.9999999208978784 zeta(22)=0 Stats: nr=40 min=1 max=400 Safeguard: keep additional 1 states Emax=10.01028459853102 nrkept=942 nrkeptmult=2388 Total energy=-3.885788304715605 Egs=-1.026346607266568 Kept: 942 out of 3710, ratio=0.254 Memory used: 104 MB Time elapsed: 14 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=430 Safeguard: keep additional 4 states Emax=10.00961185761124 nrkept=847 nrkeptmult=2174 Total energy=-3.886436604193876 Egs=-1.301505726425143 Kept: 847 out of 3565, ratio=0.238 Memory used: 104 MB Time elapsed: 14 s ***** [NRG] Iteration 24/67 (scale 0.00035222046896703208) ***** [1] xi(23)=0.000352220462001642 xi_scaled(23)=0.9999999802243461 zeta(24)=0 Stats: nr=40 min=1 max=349 Safeguard: keep additional 1 states Emax=10.01116294420444 nrkept=869 nrkeptmult=2167 Total energy=-3.886808695876185 Egs=-1.056416974857894 Kept: 869 out of 3210, ratio=0.271 Memory used: 104 MB Time elapsed: 14 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=399 Safeguard: keep additional 3 states Emax=10.00371576582904 nrkept=822 nrkeptmult=2100 Total energy=-3.887123252756187 Egs=-1.262989079371885 Kept: 822 out of 3278, ratio=0.251 Memory used: 104 MB Time elapsed: 14 s ***** [NRG] Iteration 26/67 (scale 0.00017611023448351604) ***** [1] xi(25)=0.0001761102336128409 xi_scaled(25)=0.9999999950560788 zeta(26)=0 Stats: nr=40 min=1 max=336 Emax=10.00008562780138 nrkept=839 nrkeptmult=2087 Total energy=-3.887315966936739 Egs=-1.094281551083805 Kept: 839 out of 3110, ratio=0.27 Memory used: 104 MB Time elapsed: 14 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=387 Emax=10.02855623945411 nrkept=812 nrkeptmult=2076 Total energy=-3.887467430926708 Egs=-1.21629744831506 Kept: 812 out of 3161, ratio=0.257 Memory used: 104 MB Time elapsed: 15 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=40 min=1 max=332 Emax=10.00271219369779 nrkept=811 nrkeptmult=2011 Total energy=-3.88756796739274 Egs=-1.141744729686765 Kept: 811 out of 3070, ratio=0.264 Memory used: 104 MB Time elapsed: 15 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=375 Safeguard: keep additional 2 states Emax=10.0028581253311 nrkept=804 nrkeptmult=2062 Total energy=-3.887640218427704 Egs=-1.160391317863519 Kept: 804 out of 3053, ratio=0.263 Memory used: 104 MB Time elapsed: 15 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=40 min=1 max=330 Safeguard: keep additional 1 states Emax=10.00006726186851 nrkept=776 nrkeptmult=1948 Total energy=-3.887693073191881 Egs=-1.200492733023084 Kept: 776 out of 3040, ratio=0.255 Memory used: 104 MB Time elapsed: 15 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=358 Emax=10.01441553758756 nrkept=798 nrkeptmult=2024 Total energy=-3.887727179267458 Egs=-1.095524624828714 Kept: 798 out of 2929, ratio=0.272 Memory used: 104 MB Time elapsed: 15 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=38 min=1 max=327 Safeguard: keep additional 2 states Emax=10.02721990157582 nrkept=767 nrkeptmult=1931 Total energy=-3.887755155952233 Egs=-1.270871501931202 Kept: 767 out of 3012, ratio=0.255 Memory used: 104 MB Time elapsed: 15 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=351 Safeguard: keep additional 3 states Emax=10.0066406393324 nrkept=778 nrkeptmult=1956 Total energy=-3.88777111020979 Egs=-1.024936567968456 Kept: 778 out of 2894, ratio=0.269 Memory used: 104 MB Time elapsed: 15 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=38 min=1 max=323 Safeguard: keep additional 3 states Emax=10.0078156481637 nrkept=746 nrkeptmult=1878 Total energy=-3.887785965042421 Egs=-1.349594035728257 Kept: 746 out of 2936, ratio=0.254 Memory used: 104 MB Time elapsed: 15 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=341 Safeguard: keep additional 1 states Emax=10.00183426232081 nrkept=750 nrkeptmult=1882 Total energy=-3.88779340644091 Egs=-0.9561035856378907 Kept: 750 out of 2817, ratio=0.266 Memory used: 104 MB Time elapsed: 16 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=38 min=1 max=313 Safeguard: keep additional 2 states Emax=10.00617675665884 nrkept=691 nrkeptmult=1707 Total energy=-3.887801264380947 Egs=-1.427822079260554 Kept: 691 out of 2832, ratio=0.244 Memory used: 104 MB Time elapsed: 16 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=33 min=1 max=324 Safeguard: keep additional 3 states Emax=10.01539148694612 nrkept=709 nrkeptmult=1744 Total energy=-3.887804760717542 Egs=-0.8984493869599849 Kept: 709 out of 2607, ratio=0.272 Memory used: 104 MB Time elapsed: 16 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=36 min=1 max=296 Emax=10.00718644118394 nrkept=633 nrkeptmult=1541 Total energy=-3.887808871346442 Egs=-1.493838506071577 Kept: 633 out of 2672, ratio=0.237 Memory used: 104 MB Time elapsed: 16 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=33 min=1 max=303 Safeguard: keep additional 1 states Emax=10.02185014192978 nrkept=656 nrkeptmult=1588 Total energy=-3.887810539743756 Egs=-0.8574520809346854 Kept: 656 out of 2385, ratio=0.275 Memory used: 104 MB Time elapsed: 16 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=36 min=1 max=276 Safeguard: keep additional 2 states Emax=10.055356340041 nrkept=581 nrkeptmult=1383 Total energy=-3.887812659469994 Egs=-1.540654120414136 Kept: 581 out of 2466, ratio=0.236 Memory used: 104 MB Time elapsed: 16 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=33 min=1 max=283 Safeguard: keep additional 1 states Emax=10.03721240955045 nrkept=589 nrkeptmult=1402 Total energy=-3.887813468934809 Egs=-0.8320287790111134 Kept: 589 out of 2178, ratio=0.27 Memory used: 104 MB Time elapsed: 16 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=36 min=1 max=251 Emax=10.00020230209493 nrkept=523 nrkeptmult=1227 Total energy=-3.887814548607374 Egs=-1.569449824749987 Kept: 523 out of 2210, ratio=0.237 Memory used: 104 MB Time elapsed: 16 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=33 min=1 max=257 Emax=10.10154150971163 nrkept=567 nrkeptmult=1322 Total energy=-3.887814946355978 Egs=-0.8176718207710971 Kept: 567 out of 1958, ratio=0.29 Memory used: 104 MB Time elapsed: 16 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=34 min=1 max=244 Safeguard: keep additional 1 states Emax=10.04638013725391 nrkept=501 nrkeptmult=1157 Total energy=-3.887815491738121 Egs=-1.585573139818744 Kept: 501 out of 2124, ratio=0.236 Memory used: 104 MB Time elapsed: 16 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=33 min=1 max=245 Emax=10.55890129208799 nrkept=567 nrkeptmult=1322 Total energy=-3.887815688748323 Egs=-0.8100075740206243 Kept: 567 out of 1870, ratio=0.303 Memory used: 104 MB Time elapsed: 16 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=34 min=1 max=244 Safeguard: keep additional 1 states Emax=10.25886325009498 nrkept=499 nrkeptmult=1149 Total energy=-3.887815962910291 Egs=-1.594125723641678 Kept: 499 out of 2124, ratio=0.235 Memory used: 104 MB Time elapsed: 16 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=33 min=1 max=245 Emax=10.69507649287085 nrkept=567 nrkeptmult=1322 Total energy=-3.887816060933177 Egs=-0.8060423192830825 Kept: 567 out of 1862, ratio=0.305 Memory used: 104 MB Time elapsed: 17 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=34 min=1 max=244 Safeguard: keep additional 1 states Emax=10.43485145553861 nrkept=499 nrkeptmult=1149 Total energy=-3.887816198393156 Egs=-1.598533087589523 Kept: 499 out of 2124, ratio=0.235 Memory used: 104 MB Time elapsed: 17 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=33 min=1 max=245 Emax=10.76758331249627 nrkept=567 nrkeptmult=1322 Total energy=-3.887816247281919 Egs=-0.8040247342732759 Kept: 567 out of 1862, ratio=0.305 Memory used: 104 MB Time elapsed: 17 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=34 min=1 max=244 Emax=10.5050444139913 nrkept=498 nrkeptmult=1142 Total energy=-3.887816316108114 Egs=-1.6007706404187 Kept: 498 out of 2124, ratio=0.234 Memory used: 104 MB Time elapsed: 17 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=33 min=1 max=246 Emax=10.80470285177088 nrkept=567 nrkeptmult=1322 Total energy=-3.887816340521553 Egs=-0.8030069763549256 Kept: 567 out of 1857, ratio=0.305 Memory used: 104 MB Time elapsed: 17 s ***** [NRG] Iteration 52/67 (scale 2.1497831357851079e-08) ***** [1] xi(51)=2.149783135785108e-08 xi_scaled(51)=1 zeta(52)=0 Stats: nr=34 min=1 max=244 Emax=10.51550767425694 nrkept=498 nrkeptmult=1142 Total energy=-3.887816374958887 Egs=-1.60189802630951 Kept: 498 out of 2124, ratio=0.234 Memory used: 104 MB Time elapsed: 17 s ***** [NRG] Iteration 53/67 (scale 1.5201262333941303e-08) ***** [1] xi(52)=1.52012623339413e-08 xi_scaled(52)=1 zeta(53)=0 Stats: nr=33 min=1 max=246 Emax=10.8233457846941 nrkept=567 nrkeptmult=1322 Total energy=-3.887816387157836 Egs=-0.8024958266027457 Kept: 567 out of 1857, ratio=0.305 Memory used: 104 MB Time elapsed: 17 s ***** [NRG] Iteration 54/67 (scale 1.0748915678925539e-08) ***** [1] xi(53)=1.074891567892554e-08 xi_scaled(53)=1 zeta(54)=0 Stats: nr=34 min=1 max=244 Emax=10.52077718211675 nrkept=498 nrkeptmult=1142 Total energy=-3.887816404382585 Egs=-1.602463889602505 Kept: 498 out of 2124, ratio=0.234 Memory used: 104 MB Time elapsed: 17 s ***** [NRG] Iteration 55/67 (scale 7.6006311669706513e-09) ***** [1] xi(54)=7.600631166970651e-09 xi_scaled(54)=1 zeta(55)=0 Stats: nr=33 min=1 max=246 Emax=10.83158031609983 nrkept=567 nrkeptmult=1324 Total energy=-3.887816410480113 Egs=-0.8022396802748706 Kept: 567 out of 1857, ratio=0.305 Memory used: 104 MB Time elapsed: 17 s ***** [NRG] Iteration 56/67 (scale 5.3744578394627697e-09) ***** [1] xi(55)=5.37445783946277e-09 xi_scaled(55)=1 zeta(56)=0 Stats: nr=34 min=1 max=243 Emax=10.52343224670819 nrkept=498 nrkeptmult=1142 Total energy=-3.887816419094011 Egs=-1.602747366093306 Kept: 498 out of 2124, ratio=0.234 Memory used: 104 MB Time elapsed: 17 s ***** [NRG] Iteration 57/67 (scale 3.8003155834853256e-09) ***** [1] xi(56)=3.800315583485326e-09 xi_scaled(56)=1 zeta(57)=0 Stats: nr=33 min=1 max=246 Emax=10.8346163997265 nrkept=567 nrkeptmult=1324 Total energy=-3.887816422142288 Egs=-0.8021114637754988 Kept: 567 out of 1857, ratio=0.305 Memory used: 104 MB Time elapsed: 17 s ***** [NRG] Iteration 58/67 (scale 2.6872289197313849e-09) ***** [1] xi(57)=2.687228919731385e-09 xi_scaled(57)=1 zeta(58)=0 Stats: nr=34 min=1 max=243 Emax=10.52475724170233 nrkept=498 nrkeptmult=1142 Total energy=-3.887816426449618 Egs=-1.602889240832081 Kept: 498 out of 2124, ratio=0.234 Memory used: 104 MB Time elapsed: 17 s ***** [NRG] Iteration 59/67 (scale 1.9001577917426628e-09) ***** [1] xi(58)=1.900157791742663e-09 xi_scaled(58)=1 zeta(59)=0 Stats: nr=33 min=1 max=246 Emax=10.83613200578851 nrkept=567 nrkeptmult=1324 Total energy=-3.887816427973635 Egs=-0.8020473196332434 Kept: 567 out of 1857, ratio=0.305 Memory used: 104 MB Time elapsed: 17 s ***** [NRG] Iteration 60/67 (scale 1.3436144598656924e-09) ***** [1] xi(59)=1.343614459865692e-09 xi_scaled(59)=1 zeta(60)=0 Stats: nr=34 min=1 max=243 Emax=10.52542035562743 nrkept=498 nrkeptmult=1142 Total energy=-3.887816430127395 Egs=-1.602960212359629 Kept: 498 out of 2124, ratio=0.234 Memory used: 104 MB Time elapsed: 17 s ***** [NRG] Iteration 61/67 (scale 9.5007889587133141e-10) ***** [1] xi(60)=9.500788958713314e-10 xi_scaled(60)=1 zeta(61)=0 Stats: nr=33 min=1 max=246 Emax=10.836889201391 nrkept=567 nrkeptmult=1324 Total energy=-3.887816430889373 Egs=-0.8020152385820458 Kept: 567 out of 1857, ratio=0.305 Memory used: 104 MB Time elapsed: 17 s ***** [NRG] Iteration 62/67 (scale 6.7180722993284622e-10) ***** [1] xi(61)=6.718072299328462e-10 xi_scaled(61)=1 zeta(62)=0 Stats: nr=34 min=1 max=243 Emax=10.52575206694217 nrkept=498 nrkeptmult=1142 Total energy=-3.887816431966277 Egs=-1.602995706667007 Kept: 498 out of 2124, ratio=0.234 Memory used: 104 MB Time elapsed: 17 s ***** [NRG] Iteration 63/67 (scale 4.750394479356657e-10) ***** [1] xi(62)=4.750394479356657e-10 xi_scaled(62)=1 zeta(63)=0 Stats: nr=33 min=1 max=246 Emax=10.83726764903455 nrkept=567 nrkeptmult=1324 Total energy=-3.887816432347258 Egs=-0.8019991958107717 Kept: 567 out of 1857, ratio=0.305 Memory used: 104 MB Time elapsed: 17 s ***** [NRG] Iteration 64/67 (scale 3.3590361496642311e-10) ***** [1] xi(63)=3.359036149664231e-10 xi_scaled(63)=1 zeta(64)=0 Stats: nr=34 min=1 max=243 Emax=10.52591796120796 nrkept=498 nrkeptmult=1142 Total energy=-3.887816432885717 Egs=-1.603013455956994 Kept: 498 out of 2124, ratio=0.234 Memory used: 104 MB Time elapsed: 17 s ***** [NRG] Iteration 65/67 (scale 2.3751972396783285e-10) ***** [1] xi(64)=2.375197239678329e-10 xi_scaled(64)=1 zeta(65)=0 Stats: nr=33 min=1 max=246 Emax=10.83745683552397 nrkept=567 nrkeptmult=1324 Total energy=-3.887816433076205 Egs=-0.8019911738637332 Kept: 567 out of 1857, ratio=0.305 Memory used: 104 MB Time elapsed: 17 s ***** [NRG] Iteration 66/67 (scale 1.6795180748321155e-10) ***** [1] xi(65)=1.679518074832116e-10 xi_scaled(65)=1 zeta(66)=0 Stats: nr=34 min=1 max=243 Emax=10.52600091799293 nrkept=498 nrkeptmult=1142 Total energy=-3.887816433345435 Egs=-1.603022331136039 Kept: 498 out of 2124, ratio=0.234 Memory used: 104 MB Time elapsed: 18 s ***** [NRG] Iteration 67/67 (scale 1.1875986198391643e-10) ***** [1] xi(66)=1.187598619839164e-10 xi_scaled(66)=1 zeta(67)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 2 states Emax=10.837551688697 nrkept=569 nrkeptmult=1330 Total energy=-3.887816433440679 Egs=-0.8019871627498945 Kept: 569 out of 1857, ratio=0.306 Memory used: 104 MB Time elapsed: 18 s ** Iteration completed. Total energy: -3.887816433440679 TKW=3.214529295333586e-06 Memory usage report =================== after diag: 110088 kB after recalc: 109636 kB after split: 112120 kB after trim: 109636 kB after trunc: 110088 kB diag_h: 110088 kB Peak usage: 112120 kB Timing report ============= All: 18 s diag: 17 s recalc f: 0 s Other: 0 s