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=0.75 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=66 subspaces=3 Reading <||||> (e) Reading <||||> (z) length_coef_table=66 Nmax=66 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 1/66 (scale 0.85783160370214839) ***** [1] xi(0)=0.5874247114443377 xi_scaled(0)=0.684778584642004 zeta(1)=0 Stats: nr=6 min=1 max=3 Emax=2.739114338568017 nrkept=10 nrkeptmult=16 Total energy=-1.174849422888675 Egs=-1.369557169284008 Kept: 10 out of 10, ratio=1 Memory used: 43 MB Time elapsed: 0 s ***** [NRG] Iteration 2/66 (scale 0.6065785440939202) ***** [1] xi(1)=0.505738132912278 xi_scaled(1)=0.8337553938175095 zeta(2)=0 Stats: nr=10 min=1 max=8 Emax=5.111542196540538 nrkept=35 nrkeptmult=64 Total energy=-1.550275911826099 Egs=-0.6189247750235192 Kept: 35 out of 35, ratio=1 Memory used: 43 MB Time elapsed: 0 s ***** [NRG] Iteration 3/66 (scale 0.4289158018510742) ***** [1] xi(2)=0.4062030653849694 xi_scaled(2)=0.9470461653124381 zeta(3)=0 Stats: nr=15 min=1 max=20 Emax=10.39765136811421 nrkept=126 nrkeptmult=256 Total energy=-2.229858486961311 Egs=-1.584419534562109 Kept: 126 out of 126, ratio=1 Memory used: 44 MB Time elapsed: 0 s ***** [NRG] Iteration 4/66 (scale 0.3032892720469601) ***** [1] xi(3)=0.294970735383244 xi_scaled(3)=0.9725722686873405 zeta(4)=0 Stats: nr=21 min=1 max=75 Safeguard: keep additional 12 states Emax=10.72585316726262 nrkept=351 nrkeptmult=784 Total energy=-2.460730583726097 Egs=-0.7612273761171416 Kept: 351 out of 462, ratio=0.76 Memory used: 60 MB Time elapsed: 0 s ***** [NRG] Iteration 5/66 (scale 0.2144579009255371) ***** [1] xi(4)=0.2101971291227322 xi_scaled(4)=0.9801323626482555 zeta(5)=0 Stats: nr=28 min=1 max=156 Safeguard: keep additional 7 states Emax=10.42430703539225 nrkept=469 nrkeptmult=1095 Total energy=-2.801455834425387 Egs=-1.588774529774007 Kept: 469 out of 1304, ratio=0.36 Memory used: 61 MB Time elapsed: 0 s ***** [NRG] Iteration 6/66 (scale 0.15164463602348005) ***** [1] xi(5)=0.1498498162635206 xi_scaled(5)=0.9881643043432047 zeta(6)=0 Stats: nr=33 min=1 max=226 Safeguard: keep additional 4 states Emax=10.70219496259588 nrkept=571 nrkeptmult=1332 Total energy=-2.920871209029337 Egs=-0.7874685035708041 Kept: 571 out of 1754, ratio=0.326 Memory used: 63 MB Time elapsed: 0 s ***** [NRG] Iteration 7/66 (scale 0.10722895046276855) ***** [1] xi(6)=0.1065568804510635 xi_scaled(6)=0.9937323828238119 zeta(7)=0 Stats: nr=34 min=1 max=246 Safeguard: keep additional 1 states Emax=10.41286837815953 nrkept=499 nrkeptmult=1145 Total energy=-3.092281975029671 Egs=-1.598549321433962 Kept: 499 out of 2140, ratio=0.233 Memory used: 64 MB Time elapsed: 0 s ***** [NRG] Iteration 8/66 (scale 0.075822318011740025) ***** [1] xi(7)=0.07557981327750919 xi_scaled(7)=0.9968016707931129 zeta(8)=0 Stats: nr=33 min=1 max=247 Safeguard: keep additional 4 states Emax=10.840424693615 nrkept=571 nrkeptmult=1332 Total energy=-3.152802747759587 Egs=-0.7981920668865002 Kept: 571 out of 1862, ratio=0.307 Memory used: 64 MB Time elapsed: 0 s ***** [NRG] Iteration 9/66 (scale 0.053614475231384275) ***** [1] xi(8)=0.05352798513607368 xi_scaled(8)=0.9983868144761778 zeta(9)=0 Stats: nr=34 min=1 max=246 Emax=10.52794377842994 nrkept=498 nrkeptmult=1142 Total energy=-3.238686500345001 Egs=-1.601876213741988 Kept: 498 out of 2140, ratio=0.233 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 10/66 (scale 0.037911159005870013) ***** [1] xi(9)=0.03788045410197667 xi_scaled(9)=0.99919008269073 zeta(10)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83833410014679 nrkept=574 nrkeptmult=1336 Total energy=-3.269054387151171 Egs=-0.8010276552470518 Kept: 574 out of 1857, ratio=0.309 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 11/66 (scale 0.026807237615692137) ***** [1] xi(10)=0.026796360004706 xi_scaled(10)=0.999594228575802 zeta(11)=0 Stats: nr=34 min=1 max=248 Emax=10.52653531048478 nrkept=498 nrkeptmult=1142 Total energy=-3.312019432780408 Egs=-1.602740507812947 Kept: 498 out of 2150, ratio=0.232 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 12/66 (scale 0.018955579502935006) ***** [1] xi(11)=0.01895172987497082 xi_scaled(11)=0.9997969132010135 zeta(12)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83780935269879 nrkept=574 nrkeptmult=1336 Total energy=-3.32721695141938 Egs=-0.8017438156728008 Kept: 574 out of 1857, ratio=0.309 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 13/66 (scale 0.013403618807846069) ***** [1] xi(12)=0.01340225708839997 xi_scaled(12)=0.999898406582161 zeta(13)=0 Stats: nr=34 min=1 max=248 Emax=10.52618595912546 nrkept=498 nrkeptmult=1142 Total energy=-3.348702394942201 Egs=-1.602958412264263 Kept: 498 out of 2150, ratio=0.232 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 14/66 (scale 0.0094777897514675032) ***** [1] xi(13)=0.009477308192719294 xi_scaled(13)=0.9999491908176024 zeta(14)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83767803439798 nrkept=574 nrkeptmult=1336 Total energy=-3.356302855272471 Egs=-0.8019232890341433 Kept: 574 out of 1857, ratio=0.309 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 15/66 (scale 0.0067018094039230343) ***** [1] xi(14)=0.00670163912632195 xi_scaled(14)=0.9999745922942863 zeta(15)=0 Stats: nr=34 min=1 max=248 Emax=10.52609858045123 nrkept=498 nrkeptmult=1142 Total energy=-3.367045942874426 Egs=-1.603013000588431 Kept: 498 out of 2150, ratio=0.232 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 16/66 (scale 0.0047388948757337516) ***** [1] xi(15)=0.00473883466982298 xi_scaled(15)=0.9999872953689942 zeta(16)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83764519712741 nrkept=574 nrkeptmult=1336 Total energy=-3.37084638579282 Egs=-0.8019681841551068 Kept: 574 out of 1857, ratio=0.309 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 17/66 (scale 0.0033509047019615172) ***** [1] xi(16)=0.003350883415305955 xi_scaled(16)=0.9999936474900196 zeta(17)=0 Stats: nr=34 min=1 max=248 Emax=10.52607673360085 nrkept=498 nrkeptmult=1142 Total energy=-3.376217975347311 Egs=-1.603026654666473 Kept: 498 out of 2150, ratio=0.232 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 18/66 (scale 0.0023694474378668758) ***** [1] xi(17)=0.002369439911782444 xi_scaled(17)=0.9999968236963979 zeta(18)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763698761843 nrkept=574 nrkeptmult=1336 Total energy=-3.378118223404599 Egs=-0.8019794095953462 Kept: 574 out of 1857, ratio=0.309 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 19/66 (scale 0.0016754523509807586) ***** [1] xi(18)=0.00167544969008773 xi_scaled(18)=0.9999984118360469 zeta(19)=0 Stats: nr=34 min=1 max=248 Emax=10.52607127192413 nrkept=498 nrkeptmult=1142 Total energy=-3.38080402390178 Egs=-1.603030068631214 Kept: 498 out of 2150, ratio=0.232 Memory used: 65 MB Time elapsed: 0 s ***** [NRG] Iteration 20/66 (scale 0.0011847237189334379) ***** [1] xi(19)=0.001184722778162086 xi_scaled(19)=0.9999992059149856 zeta(20)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763493537247 nrkept=574 nrkeptmult=1336 Total energy=-3.381754151255302 Egs=-0.8019822160543221 Kept: 574 out of 1857, ratio=0.309 Memory used: 65 MB Time elapsed: 1 s ***** [NRG] Iteration 21/66 (scale 0.00083772617549037929) ***** [1] xi(20)=0.000837725842876842 xi_scaled(20)=0.9999996029567333 zeta(21)=0 Stats: nr=34 min=1 max=248 Emax=10.52606990659272 nrkept=498 nrkeptmult=1142 Total energy=-3.383097052218912 Egs=-1.603030922154419 Kept: 498 out of 2150, ratio=0.232 Memory used: 65 MB Time elapsed: 1 s ***** [NRG] Iteration 22/66 (scale 0.00059236185946671895) ***** [1] xi(21)=0.0005923617418699626 xi_scaled(21)=0.9999998014781768 zeta(22)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763442239071 nrkept=574 nrkeptmult=1336 Total energy=-3.383572116311285 Egs=-0.8019829176728799 Kept: 574 out of 1857, ratio=0.309 Memory used: 65 MB Time elapsed: 1 s ***** [NRG] Iteration 23/66 (scale 0.00041886308774518965) ***** [1] xi(22)=0.0004188630461684378 xi_scaled(22)=0.9999999007390409 zeta(23)=0 Stats: nr=34 min=1 max=248 Emax=10.52606956530814 nrkept=498 nrkeptmult=1142 Total energy=-3.384243566882469 Egs=-1.603031135539299 Kept: 498 out of 2150, ratio=0.232 Memory used: 65 MB Time elapsed: 1 s ***** [NRG] Iteration 24/66 (scale 0.00029618092973335947) ***** [1] xi(23)=0.0002961809150337544 xi_scaled(23)=0.9999999503695086 zeta(24)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763429418601 nrkept=574 nrkeptmult=1336 Total energy=-3.384481098980606 Egs=-0.801983093076542 Kept: 574 out of 1857, ratio=0.309 Memory used: 65 MB Time elapsed: 1 s ***** [NRG] Iteration 25/66 (scale 0.00020943154387259482) ***** [1] xi(24)=0.000209431538675499 xi_scaled(24)=0.9999999751847515 zeta(25)=0 Stats: nr=34 min=1 max=248 Emax=10.52606948001135 nrkept=498 nrkeptmult=1142 Total energy=-3.384816824277371 Egs=-1.603031188886847 Kept: 498 out of 2150, ratio=0.232 Memory used: 65 MB Time elapsed: 1 s ***** [NRG] Iteration 26/66 (scale 0.00014809046486667974) ***** [1] xi(25)=0.0001480904630292288 xi_scaled(25)=0.999999987592375 zeta(26)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763426215524 nrkept=574 nrkeptmult=1336 Total energy=-3.384935590332934 Egs=-0.8019831369268081 Kept: 574 out of 1857, ratio=0.309 Memory used: 65 MB Time elapsed: 1 s ***** [NRG] Iteration 27/66 (scale 0.00010471577193629741) ***** [1] xi(26)=0.0001047157712866604 xi_scaled(26)=0.9999999937961874 zeta(27)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945869935 nrkept=498 nrkeptmult=1142 Total energy=-3.385103452982713 Egs=-1.60303120222434 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 28/66 (scale 7.4045232433339868e-05) ***** [1] xi(27)=7.40452322036585e-05 xi_scaled(27)=0.9999999968980937 zeta(28)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425415775 nrkept=574 nrkeptmult=1336 Total energy=-3.385162836011306 Egs=-0.8019831478890347 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 29/66 (scale 5.2357885968148706e-05) ***** [1] xi(28)=5.235788588694408e-05 xi_scaled(28)=0.9999999984490469 zeta(29)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945337747 nrkept=498 nrkeptmult=1142 Total energy=-3.38524676733637 Egs=-1.603031205559017 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 30/66 (scale 3.7022616216669934e-05) ***** [1] xi(29)=3.702261618795977e-05 xi_scaled(29)=0.9999999992245235 zeta(30)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425216351 nrkept=574 nrkeptmult=1336 Total energy=-3.385276458850768 Egs=-0.8019831506294204 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 31/66 (scale 2.6178942984074353e-05) ***** [1] xi(30)=2.617894297392377e-05 xi_scaled(30)=0.9999999996122617 zeta(31)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945205006 nrkept=498 nrkeptmult=1142 Total energy=-3.385318424513322 Egs=-1.603031206392827 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 32/66 (scale 1.8511308108334967e-05) ***** [1] xi(31)=1.85113081047462e-05 xi_scaled(31)=0.999999999806131 zeta(32)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425166749 nrkept=574 nrkeptmult=1336 Total energy=-3.385333270270533 Egs=-0.8019831513144361 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 33/66 (scale 1.3089471492037176e-05) ***** [1] xi(32)=1.308947149076835e-05 xi_scaled(32)=0.9999999999030655 zeta(33)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945171974 nrkept=498 nrkeptmult=1142 Total energy=-3.385354253101813 Egs=-1.60303120660136 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 34/66 (scale 9.2556540541674836e-06) ***** [1] xi(33)=9.255654053718888e-06 xi_scaled(33)=0.9999999999515328 zeta(34)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425154477 nrkept=574 nrkeptmult=1336 Total energy=-3.38536167598042 Egs=-0.801983151485644 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 35/66 (scale 6.5447357460185882e-06) ***** [1] xi(34)=6.544735745859986e-06 xi_scaled(34)=0.9999999999757664 zeta(35)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945163791 nrkept=498 nrkeptmult=1142 Total energy=-3.38537216739606 Egs=-1.603031206653529 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 36/66 (scale 4.6278270270837418e-06) ***** [1] xi(35)=4.627827027027667e-06 xi_scaled(35)=0.9999999999878832 zeta(36)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425151472 nrkept=574 nrkeptmult=1336 Total energy=-3.385375878835364 Egs=-0.8019831515284316 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 1 s ***** [NRG] Iteration 37/66 (scale 3.2723678730092941e-06) ***** [1] xi(36)=3.272367872989469e-06 xi_scaled(36)=0.9999999999939416 zeta(37)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161783 nrkept=498 nrkeptmult=1142 Total energy=-3.385381124543184 Egs=-1.603031206666586 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 38/66 (scale 2.3139135135418709e-06) ***** [1] xi(37)=2.313913513534862e-06 xi_scaled(37)=0.9999999999969709 zeta(38)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150752 nrkept=574 nrkeptmult=1336 Total energy=-3.385382980262837 Egs=-0.801983151539122 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 39/66 (scale 1.6361839365046471e-06) ***** [1] xi(38)=1.636183936502169e-06 xi_scaled(38)=0.9999999999984855 zeta(39)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161298 nrkept=498 nrkeptmult=1142 Total energy=-3.385385603116747 Egs=-1.603031206669858 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 40/66 (scale 1.1569567567709354e-06) ***** [1] xi(39)=1.156956756770059e-06 xi_scaled(39)=0.9999999999992428 zeta(40)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.8376342515059 nrkept=574 nrkeptmult=1336 Total energy=-3.385386530976572 Egs=-0.8019831515417747 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 41/66 (scale 8.1809196825232353e-07) ***** [1] xi(40)=8.180919682520138e-07 xi_scaled(40)=0.9999999999996214 zeta(41)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161187 nrkept=498 nrkeptmult=1142 Total energy=-3.385387842403528 Egs=-1.603031206670687 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 42/66 (scale 5.7847837838546772e-07) ***** [1] xi(41)=5.784783783853582e-07 xi_scaled(41)=0.9999999999998107 zeta(42)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150554 nrkept=574 nrkeptmult=1336 Total energy=-3.385388306333441 Egs=-0.8019831515424394 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 43/66 (scale 4.0904598412616176e-07) ***** [1] xi(42)=4.090459841261231e-07 xi_scaled(42)=0.9999999999999054 zeta(43)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161163 nrkept=498 nrkeptmult=1142 Total energy=-3.385388962046918 Egs=-1.603031206670884 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 44/66 (scale 2.8923918919273386e-07) ***** [1] xi(43)=2.892391891927202e-07 xi_scaled(43)=0.9999999999999528 zeta(44)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.8376342515055 nrkept=574 nrkeptmult=1336 Total energy=-3.385389194011875 Egs=-0.8019831515426179 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 45/66 (scale 2.0452299206308088e-07) ***** [1] xi(44)=2.045229920630761e-07 xi_scaled(44)=0.9999999999999765 zeta(45)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161161 nrkept=498 nrkeptmult=1142 Total energy=-3.385389521868614 Egs=-1.603031206670938 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 46/66 (scale 1.4461959459636693e-07) ***** [1] xi(45)=1.446195945963652e-07 xi_scaled(45)=0.9999999999999882 zeta(46)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150559 nrkept=574 nrkeptmult=1336 Total energy=-3.385389637851092 Egs=-0.8019831515426762 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 47/66 (scale 1.0226149603154044e-07) ***** [1] xi(46)=1.022614960315398e-07 xi_scaled(46)=0.9999999999999942 zeta(47)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161166 nrkept=498 nrkeptmult=1142 Total energy=-3.385389801779461 Egs=-1.603031206670938 Kept: 498 out of 2150, ratio=0.232 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 48/66 (scale 7.2309797298183465e-08) ***** [1] xi(47)=7.230979729818325e-08 xi_scaled(47)=0.9999999999999971 zeta(48)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150563 nrkept=574 nrkeptmult=1336 Total energy=-3.3853898597707 Egs=-0.8019831515426696 Kept: 574 out of 1857, ratio=0.309 Memory used: 66 MB Time elapsed: 2 s ***** [NRG] Iteration 49/66 (scale 5.113074801577022e-08) ***** [1] xi(48)=5.113074801577015e-08 xi_scaled(48)=0.9999999999999986 zeta(49)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161168 nrkept=498 nrkeptmult=1142 Total energy=-3.385389941734885 Egs=-1.603031206670948 Kept: 498 out of 2150, ratio=0.232 Memory used: 67 MB Time elapsed: 2 s ***** [NRG] Iteration 50/66 (scale 3.6154898649091733e-08) ***** [1] xi(49)=3.615489864909171e-08 xi_scaled(49)=0.9999999999999992 zeta(50)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150561 nrkept=574 nrkeptmult=1336 Total energy=-3.385389970730505 Egs=-0.8019831515426797 Kept: 574 out of 1857, ratio=0.309 Memory used: 67 MB Time elapsed: 2 s ***** [NRG] Iteration 51/66 (scale 2.556537400788511e-08) ***** [1] xi(50)=2.55653740078851e-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=-3.385390011712597 Egs=-1.603031206670941 Kept: 498 out of 2150, ratio=0.232 Memory used: 67 MB Time elapsed: 2 s ***** [NRG] Iteration 52/66 (scale 1.8077449324545866e-08) ***** [1] xi(51)=1.807744932454586e-08 xi_scaled(51)=0.9999999999999998 zeta(52)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.8376342515056 nrkept=574 nrkeptmult=1336 Total energy=-3.385390026210407 Egs=-0.8019831515426783 Kept: 574 out of 1857, ratio=0.309 Memory used: 67 MB Time elapsed: 2 s ***** [NRG] Iteration 53/66 (scale 1.2782687003942555e-08) ***** [1] xi(52)=1.278268700394256e-08 xi_scaled(52)=1 zeta(53)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161165 nrkept=498 nrkeptmult=1142 Total energy=-3.385390046701453 Egs=-1.603031206670939 Kept: 498 out of 2150, ratio=0.232 Memory used: 67 MB Time elapsed: 2 s ***** [NRG] Iteration 54/66 (scale 9.0387246622729332e-09) ***** [1] xi(53)=9.038724662272933e-09 xi_scaled(53)=1 zeta(54)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150562 nrkept=574 nrkeptmult=1336 Total energy=-3.385390053950358 Egs=-0.8019831515426681 Kept: 574 out of 1857, ratio=0.309 Memory used: 67 MB Time elapsed: 2 s ***** [NRG] Iteration 55/66 (scale 6.3913435019712775e-09) ***** [1] xi(54)=6.391343501971278e-09 xi_scaled(54)=1 zeta(55)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161168 nrkept=498 nrkeptmult=1142 Total energy=-3.385390064195881 Egs=-1.603031206670953 Kept: 498 out of 2150, ratio=0.232 Memory used: 67 MB Time elapsed: 3 s ***** [NRG] Iteration 56/66 (scale 4.5193623311364666e-09) ***** [1] xi(55)=4.519362331136467e-09 xi_scaled(55)=1 zeta(56)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150561 nrkept=574 nrkeptmult=1336 Total energy=-3.385390067820333 Egs=-0.80198315154266 Kept: 574 out of 1857, ratio=0.309 Memory used: 67 MB Time elapsed: 3 s ***** [NRG] Iteration 57/66 (scale 3.1956717509856388e-09) ***** [1] xi(56)=3.195671750985639e-09 xi_scaled(56)=1 zeta(57)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161166 nrkept=498 nrkeptmult=1142 Total energy=-3.385390072943095 Egs=-1.603031206670962 Kept: 498 out of 2150, ratio=0.232 Memory used: 67 MB Time elapsed: 3 s ***** [NRG] Iteration 58/66 (scale 2.2596811655682333e-09) ***** [1] xi(57)=2.259681165568233e-09 xi_scaled(57)=1 zeta(58)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150562 nrkept=574 nrkeptmult=1336 Total energy=-3.385390074755321 Egs=-0.801983151542679 Kept: 574 out of 1857, ratio=0.309 Memory used: 67 MB Time elapsed: 3 s ***** [NRG] Iteration 59/66 (scale 1.5978358754928194e-09) ***** [1] xi(58)=1.597835875492819e-09 xi_scaled(58)=1 zeta(59)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161166 nrkept=498 nrkeptmult=1142 Total energy=-3.385390077316702 Egs=-1.603031206670944 Kept: 498 out of 2150, ratio=0.232 Memory used: 67 MB Time elapsed: 3 s ***** [NRG] Iteration 60/66 (scale 1.1298405827841166e-09) ***** [1] xi(59)=1.129840582784117e-09 xi_scaled(59)=1 zeta(60)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150563 nrkept=574 nrkeptmult=1336 Total energy=-3.385390078222815 Egs=-0.8019831515426867 Kept: 574 out of 1857, ratio=0.309 Memory used: 67 MB Time elapsed: 3 s ***** [NRG] Iteration 61/66 (scale 7.9891793774640969e-10) ***** [1] xi(60)=7.989179377464097e-10 xi_scaled(60)=1 zeta(61)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161167 nrkept=498 nrkeptmult=1142 Total energy=-3.385390079503505 Egs=-1.603031206670932 Kept: 498 out of 2150, ratio=0.232 Memory used: 67 MB Time elapsed: 3 s ***** [NRG] Iteration 62/66 (scale 5.6492029139205832e-10) ***** [1] xi(61)=5.649202913920583e-10 xi_scaled(61)=1 zeta(62)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150562 nrkept=574 nrkeptmult=1336 Total energy=-3.385390079956562 Egs=-0.8019831515426658 Kept: 574 out of 1857, ratio=0.309 Memory used: 67 MB Time elapsed: 3 s ***** [NRG] Iteration 63/66 (scale 3.9945896887320485e-10) ***** [1] xi(62)=3.994589688732048e-10 xi_scaled(62)=1 zeta(63)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161165 nrkept=498 nrkeptmult=1142 Total energy=-3.385390080596907 Egs=-1.603031206670954 Kept: 498 out of 2150, ratio=0.232 Memory used: 67 MB Time elapsed: 3 s ***** [NRG] Iteration 64/66 (scale 2.8246014569602916e-10) ***** [1] xi(63)=2.824601456960292e-10 xi_scaled(63)=1 zeta(64)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150561 nrkept=574 nrkeptmult=1336 Total energy=-3.385390080823435 Egs=-0.8019831515426645 Kept: 574 out of 1857, ratio=0.309 Memory used: 67 MB Time elapsed: 3 s ***** [NRG] Iteration 65/66 (scale 1.9972948443660242e-10) ***** [1] xi(64)=1.997294844366024e-10 xi_scaled(64)=1 zeta(65)=0 Stats: nr=34 min=1 max=248 Emax=10.52606945161165 nrkept=498 nrkeptmult=1142 Total energy=-3.385390081143608 Egs=-1.603031206670953 Kept: 498 out of 2150, ratio=0.232 Memory used: 67 MB Time elapsed: 3 s ***** [NRG] Iteration 66/66 (scale 1.4123007284801458e-10) ***** [1] xi(65)=1.412300728480146e-10 xi_scaled(65)=1 zeta(66)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 7 states Emax=10.83763425150562 nrkept=574 nrkeptmult=1336 Total energy=-3.385390081256872 Egs=-0.8019831515426643 Kept: 574 out of 1857, ratio=0.309 Memory used: 67 MB Time elapsed: 3 s ** Iteration completed. Total energy: -3.385390081256872 TKW=0 Memory usage report =================== after diag: 69116 kB after recalc: 69116 kB after split: 69116 kB after trim: 69116 kB after trunc: 69116 kB diag_h: 69116 kB Peak usage: 69116 kB Timing report ============= All: 3 s diag: 3 s recalc f: 0 s Other: 0 s