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=1 Nmax=66 subspaces=6 Reading <||||> (e) Reading <||||> (z) length_coef_table=66 Nmax=66 Number of invariant subspaces: 6 (-2 1) 1 states 0.03692352378333037 (-1 2) 2 states 0.01734027290567368 0.05238529686665726 (0 1) 3 states 0 0.03692352378333037 0.06972556977233095 (0 3) 1 states 0.03280204598900056 (1 2) 2 states 0.01734027290567368 0.05238529686665726 (2 1) 1 states 0.03692352378333037 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 1/66 (scale 0.85783160370214839) ***** [1] xi(0)=0.5874247114443377 xi_scaled(0)=0.684778584642004 zeta(1)=0 Stats: nr=10 min=1 max=8 Emax=2.746696217460983 nrkept=35 nrkeptmult=64 Total energy=-1.17560141055359 Egs=-1.32404468552238 Kept: 35 out of 35, 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=15 min=1 max=20 Emax=5.203810193586966 nrkept=126 nrkeptmult=256 Total energy=-1.575759805483541 Egs=-0.6596975755673824 Kept: 126 out of 126, 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=21 min=1 max=75 Emax=10.40279893687773 nrkept=460 nrkeptmult=1022 Total energy=-2.230946033676908 Egs=-1.527540429533665 Kept: 460 out of 462, ratio=0.996 Memory used: 59 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=28 min=1 max=209 Emax=10.7294502085855 nrkept=1259 nrkeptmult=3043 Total energy=-2.478092998263559 Egs=-0.8148885811839188 Kept: 1259 out of 1710, ratio=0.736 Memory used: 62 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=36 min=1 max=561 Safeguard: keep additional 7 states Emax=10.4280519449359 nrkept=1730 nrkeptmult=4298 Total energy=-2.802844192208413 Egs=-1.514288783688191 Kept: 1730 out of 4729, ratio=0.366 Memory used: 78 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=42 min=1 max=665 Safeguard: keep additional 1 states Emax=10.70869703196293 nrkept=2122 nrkeptmult=5284 Total energy=-2.932937240583643 Egs=-0.857880976120298 Kept: 2122 out of 6518, ratio=0.326 Memory used: 77 MB Time elapsed: 1 s ***** [NRG] Iteration 7/66 (scale 0.10722895046276855) ***** [1] xi(6)=0.1065568804510635 xi_scaled(6)=0.9937323828238119 zeta(7)=0 Stats: nr=44 min=1 max=910 Safeguard: keep additional 2 states Emax=10.02617088437196 nrkept=1817 nrkeptmult=4474 Total energy=-3.093944843415526 Egs=-1.501531089663954 Kept: 1817 out of 8005, ratio=0.227 Memory used: 75 MB Time elapsed: 2 s ***** [NRG] Iteration 8/66 (scale 0.075822318011740025) ***** [1] xi(7)=0.07557981327750919 xi_scaled(7)=0.9968016707931129 zeta(8)=0 Stats: nr=42 min=1 max=705 Safeguard: keep additional 2 states Emax=10.04134534404248 nrkept=2091 nrkeptmult=5209 Total energy=-3.161319555064392 Egs=-0.8885868094725659 Kept: 2091 out of 6832, ratio=0.306 Memory used: 77 MB Time elapsed: 3 s ***** [NRG] Iteration 9/66 (scale 0.053614475231384275) ***** [1] xi(8)=0.05352798513607368 xi_scaled(8)=0.9983868144761778 zeta(9)=0 Stats: nr=44 min=1 max=893 Safeguard: keep additional 1 states Emax=10.00115741789758 nrkept=1680 nrkeptmult=4174 Total energy=-3.240591453040652 Egs=-1.478554021729122 Kept: 1680 out of 7885, ratio=0.213 Memory used: 94 MB Time elapsed: 5 s ***** [NRG] Iteration 10/66 (scale 0.037911159005870013) ***** [1] xi(9)=0.03788045410197667 xi_scaled(9)=0.99919008269073 zeta(10)=0 Stats: nr=42 min=1 max=660 Emax=10.04185892756793 nrkept=1873 nrkeptmult=4643 Total energy=-3.275209779052461 Egs=-0.9131434363810599 Kept: 1873 out of 6346, ratio=0.295 Memory used: 77 MB Time elapsed: 5 s ***** [NRG] Iteration 11/66 (scale 0.026807237615692137) ***** [1] xi(10)=0.026796360004706 xi_scaled(10)=0.999594228575802 zeta(11)=0 Stats: nr=42 min=1 max=815 Safeguard: keep additional 7 states Emax=10.00102115369882 nrkept=1638 nrkeptmult=4060 Total energy=-3.314120289800292 Egs=-1.451492738851035 Kept: 1638 out of 7057, ratio=0.232 Memory used: 77 MB Time elapsed: 7 s ***** [NRG] Iteration 12/66 (scale 0.018955579502935006) ***** [1] xi(11)=0.01895172987497082 xi_scaled(11)=0.9997969132010135 zeta(12)=0 Stats: nr=42 min=1 max=640 Safeguard: keep additional 1 states Emax=10.03461814959046 nrkept=1792 nrkeptmult=4448 Total energy=-3.331844973700221 Egs=-0.9350642061449157 Kept: 1792 out of 6180, ratio=0.29 Memory used: 79 MB Time elapsed: 7 s ***** [NRG] Iteration 13/66 (scale 0.013403618807846069) ***** [1] xi(12)=0.01340225708839997 xi_scaled(12)=0.999898406582161 zeta(13)=0 Stats: nr=42 min=1 max=778 Safeguard: keep additional 1 states Emax=10.00782394070626 nrkept=1560 nrkeptmult=3846 Total energy=-3.350942122620033 Egs=-1.424775591844874 Kept: 1560 out of 6753, ratio=0.231 Memory used: 77 MB Time elapsed: 8 s ***** [NRG] Iteration 14/66 (scale 0.0094777897514675032) ***** [1] xi(13)=0.009477308192719294 xi_scaled(13)=0.9999491908176024 zeta(14)=0 Stats: nr=42 min=1 max=611 Safeguard: keep additional 1 states Emax=10.00368719338238 nrkept=1658 nrkeptmult=4068 Total energy=-3.359984513336137 Egs=-0.9540611211283453 Kept: 1658 out of 5878, ratio=0.282 Memory used: 77 MB Time elapsed: 9 s ***** [NRG] Iteration 15/66 (scale 0.0067018094039230343) ***** [1] xi(14)=0.00670163912632195 xi_scaled(14)=0.9999745922942863 zeta(15)=0 Stats: nr=40 min=1 max=728 Emax=10.01765829196306 nrkept=1471 nrkeptmult=3644 Total energy=-3.369369635068048 Egs=-1.400386248886447 Kept: 1471 out of 6233, ratio=0.236 Memory used: 77 MB Time elapsed: 10 s ***** [NRG] Iteration 16/66 (scale 0.0047388948757337516) ***** [1] xi(15)=0.00473883466982298 xi_scaled(15)=0.9999872953689942 zeta(16)=0 Stats: nr=40 min=1 max=578 Emax=10.00555924910061 nrkept=1494 nrkeptmult=3656 Total energy=-3.373970086605243 Egs=-0.9707857333473322 Kept: 1494 out of 5538, ratio=0.27 Memory used: 87 MB Time elapsed: 10 s ***** [NRG] Iteration 17/66 (scale 0.0033509047019615172) ***** [1] xi(16)=0.003350883415305955 xi_scaled(16)=0.9999936474900196 zeta(17)=0 Stats: nr=36 min=1 max=665 Safeguard: keep additional 2 states Emax=10.00145000143286 nrkept=1275 nrkeptmult=3158 Total energy=-3.378586019036809 Egs=-1.377518265101327 Kept: 1275 out of 5626, ratio=0.227 Memory used: 77 MB Time elapsed: 11 s ***** [NRG] Iteration 18/66 (scale 0.0023694474378668758) ***** [1] xi(17)=0.002369439911782444 xi_scaled(17)=0.9999968236963979 zeta(18)=0 Stats: nr=40 min=1 max=508 Safeguard: keep additional 1 states Emax=10.00123208210811 nrkept=1275 nrkeptmult=3137 Total energy=-3.380926580197222 Egs=-0.9878088549286381 Kept: 1275 out of 4804, ratio=0.265 Memory used: 83 MB Time elapsed: 11 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=573 Safeguard: keep additional 3 states Emax=10.00596191748429 nrkept=1111 nrkeptmult=2780 Total energy=-3.383194388375187 Egs=-1.353549790083124 Kept: 1111 out of 4801, ratio=0.231 Memory used: 83 MB Time elapsed: 12 s ***** [NRG] Iteration 20/66 (scale 0.0011847237189334379) ***** [1] xi(19)=0.001184722778162086 xi_scaled(19)=0.9999992059149856 zeta(20)=0 Stats: nr=40 min=1 max=446 Safeguard: keep additional 2 states Emax=10.00189401240595 nrkept=1103 nrkeptmult=2757 Total energy=-3.384388546138857 Egs=-1.007963075766697 Kept: 1103 out of 4200, ratio=0.263 Memory used: 83 MB Time elapsed: 12 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=500 Safeguard: keep additional 1 states Emax=10.00315434397429 nrkept=920 nrkeptmult=2330 Total energy=-3.385499261419862 Egs=-1.325869136600526 Kept: 920 out of 4164, ratio=0.221 Memory used: 83 MB Time elapsed: 12 s ***** [NRG] Iteration 22/66 (scale 0.00059236185946671895) ***** [1] xi(21)=0.0005923617418699626 xi_scaled(21)=0.9999998014781768 zeta(22)=0 Stats: nr=40 min=1 max=378 Safeguard: keep additional 3 states Emax=10.00167852908681 nrkept=930 nrkeptmult=2344 Total energy=-3.386111302114094 Egs=-1.033220968653791 Kept: 930 out of 3478, ratio=0.267 Memory used: 83 MB Time elapsed: 12 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=426 Emax=10.00072661219616 nrkept=835 nrkeptmult=2142 Total energy=-3.386652712105171 Egs=-1.29257030976731 Kept: 835 out of 3517, ratio=0.237 Memory used: 83 MB Time elapsed: 12 s ***** [NRG] Iteration 24/66 (scale 0.00029618092973335947) ***** [1] xi(23)=0.0002961809150337544 xi_scaled(23)=0.9999999503695086 zeta(24)=0 Stats: nr=40 min=1 max=345 Safeguard: keep additional 1 states Emax=10.00061964137437 nrkept=848 nrkeptmult=2116 Total energy=-3.386968169570642 Egs=-1.065083649227289 Kept: 848 out of 3162, ratio=0.268 Memory used: 83 MB Time elapsed: 13 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=390 Safeguard: keep additional 2 states Emax=10.00723425245299 nrkept=818 nrkeptmult=2088 Total energy=-3.387230406340445 Egs=-1.252135972231759 Kept: 818 out of 3197, ratio=0.256 Memory used: 83 MB Time elapsed: 13 s ***** [NRG] Iteration 26/66 (scale 0.00014809046486667974) ***** [1] xi(25)=0.0001480904630292288 xi_scaled(25)=0.999999987592375 zeta(26)=0 Stats: nr=40 min=1 max=334 Safeguard: keep additional 2 states Emax=10.00654458362741 nrkept=834 nrkeptmult=2080 Total energy=-3.38739407169955 Egs=-1.105171485901197 Kept: 834 out of 3094, ratio=0.27 Memory used: 83 MB Time elapsed: 13 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=384 Safeguard: keep additional 4 states Emax=10.00196217364434 nrkept=811 nrkeptmult=2074 Total energy=-3.387520066819625 Egs=-1.203210535958108 Kept: 811 out of 3145, ratio=0.258 Memory used: 83 MB Time elapsed: 13 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=40 min=1 max=331 Safeguard: keep additional 2 states Emax=10.0009914497993 nrkept=805 nrkeptmult=2003 Total energy=-3.387605612781807 Egs=-1.155320327466368 Kept: 805 out of 3066, ratio=0.263 Memory used: 83 MB Time elapsed: 13 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=371 Safeguard: keep additional 1 states Emax=10.00892913112112 nrkept=803 nrkeptmult=2058 Total energy=-3.387665560343756 Egs=-1.144957647548417 Kept: 803 out of 3033, ratio=0.265 Memory used: 83 MB Time elapsed: 13 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=40 min=1 max=329 Safeguard: keep additional 3 states Emax=10.00195274179015 nrkept=774 nrkeptmult=1944 Total energy=-3.387710618295144 Egs=-1.217038556225046 Kept: 774 out of 3034, ratio=0.255 Memory used: 83 MB Time elapsed: 13 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=356 Emax=10.02260317871962 nrkept=798 nrkeptmult=2024 Total energy=-3.387738844399574 Egs=-1.078198781621249 Kept: 798 out of 2921, ratio=0.273 Memory used: 83 MB Time elapsed: 13 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=38 min=1 max=327 Safeguard: keep additional 2 states Emax=10.02436037341106 nrkept=763 nrkeptmult=1925 Total energy=-3.387762724214946 Egs=-1.290012312064216 Kept: 763 out of 3012, ratio=0.253 Memory used: 83 MB Time elapsed: 14 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=349 Safeguard: keep additional 1 states Emax=10.0051619076445 nrkept=772 nrkeptmult=1942 Total energy=-3.387775907834558 Egs=-1.007192660138623 Kept: 772 out of 2881, ratio=0.268 Memory used: 83 MB Time elapsed: 14 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=38 min=1 max=321 Safeguard: keep additional 3 states Emax=10.00905833911562 nrkept=732 nrkeptmult=1828 Total energy=-3.387788584862541 Egs=-1.369652312978975 Kept: 732 out of 2914, ratio=0.251 Memory used: 83 MB Time elapsed: 14 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=33 min=1 max=337 Safeguard: keep additional 3 states Emax=10.00195138242765 nrkept=741 nrkeptmult=1848 Total energy=-3.387794739000205 Egs=-0.9403187389610321 Kept: 741 out of 2762, ratio=0.268 Memory used: 83 MB Time elapsed: 14 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=38 min=1 max=308 Safeguard: keep additional 1 states Emax=10.00964514002773 nrkept=674 nrkeptmult=1668 Total energy=-3.387801430284051 Egs=-1.445880281849174 Kept: 674 out of 2796, ratio=0.241 Memory used: 83 MB Time elapsed: 14 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=33 min=1 max=317 Safeguard: keep additional 1 states Emax=10.00452500770758 nrkept=700 nrkeptmult=1720 Total energy=-3.387804331505672 Egs=-0.8865817455857028 Kept: 700 out of 2545, ratio=0.275 Memory used: 83 MB Time elapsed: 14 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=36 min=1 max=291 Safeguard: keep additional 3 states Emax=10.03540014400493 nrkept=617 nrkeptmult=1485 Total energy=-3.38780781954389 Egs=-1.507419442367553 Kept: 617 out of 2636, ratio=0.234 Memory used: 83 MB Time elapsed: 14 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=33 min=1 max=298 Safeguard: keep additional 3 states Emax=10.00115286673183 nrkept=635 nrkeptmult=1544 Total energy=-3.387809209957048 Egs=-0.8497902512804253 Kept: 635 out of 2322, ratio=0.273 Memory used: 83 MB Time elapsed: 14 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=36 min=1 max=266 Safeguard: keep additional 1 states Emax=10.00268924713401 nrkept=562 nrkeptmult=1334 Total energy=-3.38781100249815 Egs=-1.549358773342134 Kept: 562 out of 2388, ratio=0.235 Memory used: 83 MB Time elapsed: 14 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=33 min=1 max=274 Safeguard: keep additional 2 states Emax=10.01553155047195 nrkept=574 nrkeptmult=1344 Total energy=-3.387811679545671 Egs=-0.8275934096833912 Kept: 574 out of 2109, ratio=0.272 Memory used: 83 MB Time elapsed: 14 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=34 min=1 max=247 Emax=10.02249582654379 nrkept=518 nrkeptmult=1212 Total energy=-3.387812590327265 Egs=-1.574443621867591 Kept: 518 out of 2152, ratio=0.241 Memory used: 83 MB Time elapsed: 14 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=33 min=1 max=254 Emax=10.21611890920856 nrkept=567 nrkeptmult=1322 Total energy=-3.38781292381049 Egs=-0.8152707485396226 Kept: 567 out of 1938, ratio=0.293 Memory used: 83 MB Time elapsed: 14 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=34 min=1 max=244 Safeguard: keep additional 1 states Emax=10.05341595070002 nrkept=499 nrkeptmult=1149 Total energy=-3.387813383196667 Egs=-1.588257035085741 Kept: 499 out of 2124, ratio=0.235 Memory used: 83 MB Time elapsed: 14 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=33 min=1 max=245 Emax=10.60106279768361 nrkept=567 nrkeptmult=1322 Total energy=-3.387813548605862 Egs=-0.8087559873969321 Kept: 567 out of 1862, ratio=0.305 Memory used: 83 MB Time elapsed: 15 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=34 min=1 max=244 Safeguard: keep additional 1 states Emax=10.31260828421473 nrkept=499 nrkeptmult=1149 Total energy=-3.387813779349059 Egs=-1.595518217915784 Kept: 499 out of 2124, ratio=0.235 Memory used: 83 MB Time elapsed: 15 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=33 min=1 max=245 Emax=10.71783138122113 nrkept=567 nrkeptmult=1322 Total energy=-3.387813861710776 Egs=-0.8054030049485058 Kept: 567 out of 1862, ratio=0.305 Memory used: 83 MB Time elapsed: 15 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=34 min=1 max=244 Safeguard: keep additional 1 states Emax=10.4645721656123 nrkept=499 nrkeptmult=1149 Total energy=-3.387813977351675 Egs=-1.599242477944636 Kept: 499 out of 2124, ratio=0.235 Memory used: 83 MB Time elapsed: 15 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=33 min=1 max=245 Emax=10.77937143176246 nrkept=567 nrkeptmult=1322 Total energy=-3.387814018445539 Egs=-0.8037015934331415 Kept: 567 out of 1862, ratio=0.305 Memory used: 83 MB Time elapsed: 15 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=34 min=1 max=244 Emax=10.5083623615096 nrkept=498 nrkeptmult=1142 Total energy=-3.387814076334184 Egs=-1.601128686789896 Kept: 498 out of 2124, ratio=0.234 Memory used: 83 MB Time elapsed: 15 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=33 min=1 max=246 Emax=10.81065691249815 nrkept=567 nrkeptmult=1322 Total energy=-3.387814096859205 Egs=-0.8028445214694763 Kept: 567 out of 1857, ratio=0.305 Memory used: 83 MB Time elapsed: 15 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=34 min=1 max=244 Emax=10.51718147536979 nrkept=498 nrkeptmult=1142 Total energy=-3.387814125820687 Egs=-1.602077895599962 Kept: 498 out of 2124, ratio=0.234 Memory used: 83 MB Time elapsed: 15 s ***** [NRG] Iteration 53/66 (scale 1.2782687003942555e-08) ***** [1] xi(52)=1.278268700394256e-08 xi_scaled(52)=1 zeta(53)=0 Stats: nr=33 min=1 max=246 Emax=10.82624319107703 nrkept=567 nrkeptmult=1322 Total energy=-3.387814136077699 Egs=-0.8024143763095257 Kept: 567 out of 1857, ratio=0.305 Memory used: 83 MB Time elapsed: 15 s ***** [NRG] Iteration 54/66 (scale 9.0387246622729332e-09) ***** [1] xi(53)=9.038724662272933e-09 xi_scaled(53)=1 zeta(54)=0 Stats: nr=34 min=1 max=244 Emax=10.52161758382478 nrkept=498 nrkeptmult=1142 Total energy=-3.387814150562743 Egs=-1.602554036819795 Kept: 498 out of 2124, ratio=0.234 Memory used: 83 MB Time elapsed: 15 s ***** [NRG] Iteration 55/66 (scale 6.3913435019712775e-09) ***** [1] xi(54)=6.391343501971278e-09 xi_scaled(54)=1 zeta(55)=0 Stats: nr=33 min=1 max=246 Emax=10.83254699128931 nrkept=567 nrkeptmult=1324 Total energy=-3.387814155689872 Egs=-0.8021988991966462 Kept: 567 out of 1857, ratio=0.305 Memory used: 83 MB Time elapsed: 15 s ***** [NRG] Iteration 56/66 (scale 4.5193623311364666e-09) ***** [1] xi(55)=4.519362331136467e-09 xi_scaled(55)=1 zeta(56)=0 Stats: nr=34 min=1 max=243 Emax=10.52385360908501 nrkept=498 nrkeptmult=1142 Total energy=-3.387814162933472 Egs=-1.602792492975906 Kept: 498 out of 2124, ratio=0.234 Memory used: 83 MB Time elapsed: 15 s ***** [NRG] Iteration 57/66 (scale 3.1956717509856388e-09) ***** [1] xi(56)=3.195671750985639e-09 xi_scaled(56)=1 zeta(57)=0 Stats: nr=33 min=1 max=246 Emax=10.83509875938983 nrkept=567 nrkeptmult=1324 Total energy=-3.387814165496692 Egs=-0.8020910592261949 Kept: 567 out of 1857, ratio=0.305 Memory used: 83 MB Time elapsed: 15 s ***** [NRG] Iteration 58/66 (scale 2.2596811655682333e-09) ***** [1] xi(57)=2.259681165568233e-09 xi_scaled(57)=1 zeta(58)=0 Stats: nr=34 min=1 max=243 Emax=10.52496816349088 nrkept=498 nrkeptmult=1142 Total energy=-3.387814169118762 Egs=-1.602911817608108 Kept: 498 out of 2124, ratio=0.234 Memory used: 83 MB Time elapsed: 15 s ***** [NRG] Iteration 59/66 (scale 1.5978358754928194e-09) ***** [1] xi(58)=1.597835875492819e-09 xi_scaled(58)=1 zeta(59)=0 Stats: nr=33 min=1 max=246 Emax=10.83637294745263 nrkept=567 nrkeptmult=1324 Total energy=-3.387814170400286 Egs=-0.8020371138527463 Kept: 567 out of 1857, ratio=0.305 Memory used: 83 MB Time elapsed: 15 s ***** [NRG] Iteration 60/66 (scale 1.1298405827841166e-09) ***** [1] xi(59)=1.129840582784117e-09 xi_scaled(59)=1 zeta(60)=0 Stats: nr=34 min=1 max=243 Emax=10.52552587677537 nrkept=498 nrkeptmult=1142 Total energy=-3.387814172211388 Egs=-1.602971504083267 Kept: 498 out of 2124, ratio=0.234 Memory used: 83 MB Time elapsed: 15 s ***** [NRG] Iteration 61/66 (scale 7.9891793774640969e-10) ***** [1] xi(60)=7.989179377464097e-10 xi_scaled(60)=1 zeta(61)=0 Stats: nr=33 min=1 max=246 Emax=10.83700961347107 nrkept=567 nrkeptmult=1324 Total energy=-3.387814172852128 Egs=-0.8020101348149966 Kept: 567 out of 1857, ratio=0.305 Memory used: 83 MB Time elapsed: 15 s ***** [NRG] Iteration 62/66 (scale 5.6492029139205832e-10) ***** [1] xi(61)=5.649202913920583e-10 xi_scaled(61)=1 zeta(62)=0 Stats: nr=34 min=1 max=243 Emax=10.52580484259 nrkept=498 nrkeptmult=1142 Total energy=-3.387814173757696 Egs=-1.603001353362925 Kept: 498 out of 2124, ratio=0.234 Memory used: 83 MB Time elapsed: 15 s ***** [NRG] Iteration 63/66 (scale 3.9945896887320485e-10) ***** [1] xi(62)=3.994589688732048e-10 xi_scaled(62)=1 zeta(63)=0 Stats: nr=33 min=1 max=246 Emax=10.83732784048326 nrkept=567 nrkeptmult=1324 Total energy=-3.387814174078061 Egs=-0.8019966437080378 Kept: 567 out of 1857, ratio=0.305 Memory used: 83 MB Time elapsed: 15 s ***** [NRG] Iteration 64/66 (scale 2.8246014569602916e-10) ***** [1] xi(63)=2.824601456960292e-10 xi_scaled(63)=1 zeta(64)=0 Stats: nr=34 min=1 max=243 Emax=10.5259443528008 nrkept=498 nrkeptmult=1142 Total energy=-3.387814174530849 Egs=-1.603016279513477 Kept: 498 out of 2124, ratio=0.234 Memory used: 83 MB Time elapsed: 15 s ***** [NRG] Iteration 65/66 (scale 1.9972948443660242e-10) ***** [1] xi(64)=1.997294844366024e-10 xi_scaled(64)=1 zeta(65)=0 Stats: nr=33 min=1 max=246 Safeguard: keep additional 2 states Emax=10.83749530079636 nrkept=569 nrkeptmult=1330 Total energy=-3.38781417469103 Egs=-0.801989897757555 Kept: 569 out of 1857, ratio=0.306 Memory used: 83 MB Time elapsed: 16 s ***** [NRG] Iteration 66/66 (scale 1.4123007284801458e-10) ***** [1] xi(65)=1.412300728480146e-10 xi_scaled(65)=1 zeta(66)=0 Stats: nr=34 min=1 max=244 Emax=10.52601411473117 nrkept=498 nrkeptmult=1142 Total energy=-3.387814174917426 Egs=-1.603023742966404 Kept: 498 out of 2132, ratio=0.234 Memory used: 83 MB Time elapsed: 16 s ** Iteration completed. Total energy: -3.387814174917426 TKW=3.180526203056734e-06 Memory usage report =================== after diag: 109404 kB after recalc: 112764 kB after split: 112856 kB after trim: 96512 kB after trunc: 109404 kB diag_h: 109404 kB Peak usage: 112856 kB Timing report ============= All: 16 s diag: 15 s recalc f: 0 s Other: 0 s