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=/work/zitko/nrg/work.v9ZK1UNiQS substeps=0 Ninit=0 Lambda=2 strategy=kept lastall=0 lastalloverride=0 z=0.5 discretization=Z band=flat bandrescale=1 betabar=1 T=-999 keep=5000 keepenergy=10 keepmin=0 log= logall=0 logenumber=10 smooth=old alpha=0.3 omega0=-1 omega0_ratio=1 brcut=0 loggauss_b=0.3 gauss_b=0.1 limitLL=0 eta=0 finite=0 bins=100 accumulation=0 linstep=0 discard_trim=1e-16 discard_immediately=1e-16 NN1=0 NN2even=1 NN2avg=0 NNtanh=0 goodE=2 savebins=0 broaden=1 broaden_max=2.5 broaden_min=-99 broaden_min_ratio=3 broaden_ratio=1.05 dumpenergies=0 dumpannotated=0 dumpscaled=1 dumpabs=0 dumpprecision=8 dumpgroups=1 grouptol=1e-06 dumpdiagonal=0 ops= specs= specd= spect= specq= specot= reim=0 specgt= gtp=0.7 speci1t= speci2t= specchit= chitp=1 chitp_ratio=-999 dm=0 T0opt=-1 dmnrg=0 cfs=0 cfsgt=0 cfsls=0 fdm=0 fdmgt=0 fdmls=0 fdmexpv=0 fdmexpvn=0 cfsold=0 fdmold=0 width_td=12 width_custom=12 prec_td=6 prec_custom=6 prec_xy=6 safeguard=1e-05 safeguardmax=200 fixeps=1e-15 diag=dsyev diagratio=1 dsyevrlimit=100 zheevrlimit=100 restart=1 restartfactor=2 checkdiag=0 checkrho=0 calc0=1 tdht=0 spin=2 tri=old preccpp=2000 checksumrules=0 globalB=0 globalBx=0 polarized=0 pol2x2=0 mpi=0 noimag=1 dumpsubspaces=0 done=1 resume=0 forcestop=-1 stopafter= removefiles=1 dump_f=0 rungs=0 >> Input file for NRG Ljubljana, Rok Zitko, rok.zitko@ijs.si, 2005-2015 SYMMETRY TYPE: QS invdim=2 0 Q additive 1 SS additive I=(0 1) [0 (additive), 1 (additive)] singlet QNs=(0 1) mult=1 >> Using sneg version 1.250 V8 >> Number of channels, impurities, chain sites, subspaces: channels=1 impurities=0 Nmax=67 subspaces=4 Reading <||||> (e) Reading <||||> (z) length_coef_table=67 Nmax=67 Number of invariant subspaces: 4 (-1 2) 1 states 0.1039720770839918 (0 1) 1 states 0 (0 3) 1 states 0.1386294361119891 (1 2) 1 states 0.1039720770839918 Number of states (multiplicity taken into account): 8 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=8 min=1 max=4 Emax=2.340489298044752 nrkept=15 nrkeptmult=32 Total energy=-1.19407770103337 Egs=-1.02346566885188 Kept: 15 out of 15, ratio=1 Memory used: 46 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=13 min=1 max=9 Emax=4.675510498598656 nrkept=56 nrkeptmult=128 Total energy=-1.71280944071538 Egs=-0.7191148856550815 Kept: 56 out of 56, ratio=1 Memory used: 46 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=19 min=1 max=35 Emax=9.709217943651069 nrkept=210 nrkeptmult=512 Total energy=-2.476646638492377 Egs=-1.497515266810193 Kept: 210 out of 210, ratio=1 Memory used: 54 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=26 min=1 max=99 Safeguard: keep additional 1 states Emax=10.20910800136615 nrkept=584 nrkeptmult=1528 Total energy=-2.821838393024731 Egs=-0.9570747656265696 Kept: 584 out of 792, ratio=0.737 Memory used: 67 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=34 min=1 max=260 Emax=10.01025411712152 nrkept=866 nrkeptmult=2316 Total energy=-3.193385329407721 Egs=-1.456847640280863 Kept: 866 out of 2217, ratio=0.391 Memory used: 70 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=40 min=1 max=355 Safeguard: keep additional 1 states Emax=10.00672077017864 nrkept=984 nrkeptmult=2620 Total energy=-3.359396360058407 Egs=-0.9205606226989906 Kept: 984 out of 3306, ratio=0.298 Memory used: 75 MB Time elapsed: 0 s ***** [NRG] Iteration 7/67 (scale 0.12751743082459868) ***** [1] xi(6)=0.1273062622245961 xi_scaled(6)=0.9983440020816209 zeta(7)=0 Stats: nr=40 min=1 max=422 Emax=10.0035115004707 nrkept=857 nrkeptmult=2194 Total energy=-3.542263447146266 Egs=-1.434055610321971 Kept: 857 out of 3741, ratio=0.229 Memory used: 78 MB Time elapsed: 0 s ***** [NRG] Iteration 8/67 (scale 0.090168440055560212) ***** [1] xi(7)=0.09006951794450192 xi_scaled(7)=0.9989029186819985 zeta(8)=0 Stats: nr=40 min=1 max=355 Safeguard: keep additional 1 states Emax=10.00128753209031 nrkept=914 nrkeptmult=2324 Total energy=-3.62628489275058 Egs=-0.9318276500352083 Kept: 914 out of 3242, ratio=0.282 Memory used: 78 MB Time elapsed: 0 s ***** [NRG] Iteration 9/67 (scale 0.063758715412299341) ***** [1] xi(8)=0.06372036781979587 xi_scaled(8)=0.999398551362657 zeta(9)=0 Stats: nr=34 min=1 max=416 Emax=10.00290641763006 nrkept=797 nrkeptmult=2050 Total energy=-3.716915409381666 Egs=-1.421460831590142 Kept: 797 out of 3461, ratio=0.23 Memory used: 78 MB Time elapsed: 0 s ***** [NRG] Iteration 10/67 (scale 0.045084220027780106) ***** [1] xi(9)=0.0450701229509296 xi_scaled(9)=0.9996873168296618 zeta(10)=0 Stats: nr=40 min=1 max=327 Safeguard: keep additional 1 states Emax=10.01626072716059 nrkept=914 nrkeptmult=2324 Total energy=-3.759498251353875 Egs=-0.944517659304518 Kept: 914 out of 3020, ratio=0.303 Memory used: 78 MB Time elapsed: 1 s ***** [NRG] Iteration 11/67 (scale 0.031879357706149671) ***** [1] xi(10)=0.03187428225100154 xi_scaled(10)=0.9998407918002956 zeta(11)=0 Stats: nr=34 min=1 max=416 Emax=10.00678614889234 nrkept=797 nrkeptmult=2050 Total energy=-3.80432626011185 Egs=-1.406176660495512 Kept: 797 out of 3461, ratio=0.23 Memory used: 78 MB Time elapsed: 1 s ***** [NRG] Iteration 12/67 (scale 0.022542110013890053) ***** [1] xi(11)=0.02254029972442727 xi_scaled(11)=0.999919692989624 zeta(12)=0 Stats: nr=40 min=1 max=327 Safeguard: keep additional 2 states Emax=10.00056708194516 nrkept=892 nrkeptmult=2260 Total energy=-3.825933562110859 Egs=-0.9585305894476799 Kept: 892 out of 3020, ratio=0.295 Memory used: 78 MB Time elapsed: 1 s ***** [NRG] Iteration 13/67 (scale 0.015939678853074835) ***** [1] xi(12)=0.01593903604414499 xi_scaled(12)=0.9999596724039568 zeta(13)=0 Stats: nr=34 min=1 max=408 Emax=10.01315455974924 nrkept=797 nrkeptmult=2050 Total energy=-3.848058098072672 Egs=-1.388016419009944 Kept: 797 out of 3373, ratio=0.236 Memory used: 78 MB Time elapsed: 1 s ***** [NRG] Iteration 14/67 (scale 0.011271055006945026) ***** [1] xi(13)=0.0112708272513763 xi_scaled(13)=0.999979792879319 zeta(14)=0 Stats: nr=40 min=1 max=327 Safeguard: keep additional 2 states Emax=10.00049715172568 nrkept=883 nrkeptmult=2237 Total energy=-3.859046357896816 Egs=-0.9749096084947904 Kept: 883 out of 3020, ratio=0.292 Memory used: 78 MB Time elapsed: 1 s ***** [NRG] Iteration 15/67 (scale 0.0079698394265374176) ***** [1] xi(14)=0.007969758816662351 xi_scaled(14)=0.9999898856337308 zeta(15)=0 Stats: nr=34 min=1 max=401 Emax=10.02146744794249 nrkept=797 nrkeptmult=2050 Total energy=-3.869937394786965 Egs=-1.366531533105253 Kept: 797 out of 3337, ratio=0.239 Memory used: 78 MB Time elapsed: 1 s ***** [NRG] Iteration 16/67 (scale 0.0056355275034725132) ***** [1] xi(15)=0.005635498988370923 xi_scaled(15)=0.9999949401184586 zeta(16)=0 Stats: nr=40 min=1 max=327 Safeguard: keep additional 1 states Emax=10.00150847595615 nrkept=872 nrkeptmult=2204 Total energy=-3.875542002353081 Egs=-0.9945133907450627 Kept: 872 out of 3020, ratio=0.289 Memory used: 78 MB Time elapsed: 1 s ***** [NRG] Iteration 17/67 (scale 0.0039849197132687088) ***** [1] xi(16)=0.003984909628971153 xi_scaled(16)=0.9999974693850111 zeta(17)=0 Stats: nr=34 min=1 max=396 Safeguard: keep additional 3 states Emax=10.02167565947122 nrkept=800 nrkeptmult=2058 Total energy=-3.880885626962496 Egs=-1.340961673988625 Kept: 800 out of 3293, ratio=0.243 Memory used: 78 MB Time elapsed: 2 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=328 Safeguard: keep additional 2 states Emax=10.00428095639025 nrkept=855 nrkeptmult=2151 Total energy=-3.883755004745352 Egs=-1.018317373515714 Kept: 855 out of 3032, ratio=0.282 Memory used: 78 MB Time elapsed: 2 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=388 Safeguard: keep additional 3 states Emax=10.00074411699118 nrkept=797 nrkeptmult=2052 Total energy=-3.886365716259078 Egs=-1.310295665447571 Kept: 797 out of 3225, ratio=0.247 Memory used: 78 MB Time elapsed: 2 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=327 Safeguard: keep additional 1 states Emax=10.00607748543193 nrkept=846 nrkeptmult=2112 Total energy=-3.887841609861629 Egs=-1.047563765160603 Kept: 846 out of 3020, ratio=0.28 Memory used: 78 MB Time elapsed: 2 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=388 Safeguard: keep additional 1 states Emax=10.01606198552417 nrkept=805 nrkeptmult=2064 Total energy=-3.88911009934935 Egs=-1.273289881848451 Kept: 805 out of 3189, ratio=0.252 Memory used: 78 MB Time elapsed: 2 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=329 Emax=10.0111549104742 nrkept=835 nrkeptmult=2081 Total energy=-3.889873598004025 Egs=-1.083836292811925 Kept: 835 out of 3046, ratio=0.274 Memory used: 78 MB Time elapsed: 2 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=385 Safeguard: keep additional 1 states Emax=10.00140357498702 nrkept=802 nrkeptmult=2056 Total energy=-3.890485559230697 Egs=-1.228554190709496 Kept: 802 out of 3148, ratio=0.255 Memory used: 78 MB Time elapsed: 2 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=328 Safeguard: keep additional 2 states Emax=10.00008086595313 nrkept=810 nrkeptmult=2016 Total energy=-3.890883226599626 Egs=-1.129029695790432 Kept: 810 out of 3032, ratio=0.267 Memory used: 78 MB Time elapsed: 2 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=374 Emax=10.00546405534391 nrkept=801 nrkeptmult=2056 Total energy=-3.891175836332161 Egs=-1.174868267725431 Kept: 801 out of 3053, ratio=0.262 Memory used: 78 MB Time elapsed: 3 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=329 Safeguard: keep additional 4 states Emax=10.00690969607252 nrkept=788 nrkeptmult=1964 Total energy=-3.891384533068615 Egs=-1.185034686179609 Kept: 788 out of 3028, ratio=0.26 Memory used: 78 MB Time elapsed: 3 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=362 Emax=10.01608757638174 nrkept=794 nrkeptmult=2020 Total energy=-3.89152300929215 Egs=-1.112002115969784 Kept: 794 out of 2969, ratio=0.267 Memory used: 78 MB Time elapsed: 3 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=38 min=1 max=327 Safeguard: keep additional 2 states Emax=10.01522691484599 nrkept=767 nrkeptmult=1931 Total energy=-3.891633320895083 Egs=-1.252756300689713 Kept: 767 out of 3000, ratio=0.256 Memory used: 78 MB Time elapsed: 3 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=351 Safeguard: keep additional 3 states Emax=10.00067972110702 nrkept=788 nrkeptmult=1990 Total energy=-3.8916982173423 Egs=-1.042272597888827 Kept: 788 out of 2894, ratio=0.272 Memory used: 78 MB Time elapsed: 3 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=38 min=1 max=323 Safeguard: keep additional 2 states Emax=10.01305052160641 nrkept=753 nrkeptmult=1905 Total energy=-3.891756776956902 Egs=-1.330067267779122 Kept: 753 out of 2972, ratio=0.253 Memory used: 78 MB Time elapsed: 3 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=343 Safeguard: keep additional 2 states Emax=10.00199152931245 nrkept=753 nrkeptmult=1888 Total energy=-3.891787041621641 Egs=-0.9721342876034599 Kept: 753 out of 2845, ratio=0.265 Memory used: 78 MB Time elapsed: 3 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=314 Safeguard: keep additional 4 states Emax=10.01060325890152 nrkept=710 nrkeptmult=1764 Total energy=-3.891818070095028 Egs=-1.409502337135774 Kept: 710 out of 2844, ratio=0.25 Memory used: 78 MB Time elapsed: 3 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=33 min=1 max=329 Safeguard: keep additional 1 states Emax=10.00406399774462 nrkept=719 nrkeptmult=1776 Total energy=-3.891832251049935 Egs=-0.9110157085216655 Kept: 719 out of 2677, ratio=0.269 Memory used: 78 MB Time elapsed: 3 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=36 min=1 max=300 Emax=10.00323833664125 nrkept=647 nrkeptmult=1581 Total energy=-3.891848535064971 Egs=-1.47943838326329 Kept: 647 out of 2710, ratio=0.239 Memory used: 78 MB Time elapsed: 4 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=33 min=1 max=308 Safeguard: keep additional 1 states Emax=10.00414748110425 nrkept=674 nrkeptmult=1652 Total energy=-3.891855273984818 Egs=-0.8658460419934024 Kept: 674 out of 2437, ratio=0.277 Memory used: 78 MB Time elapsed: 4 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=36 min=1 max=281 Safeguard: keep additional 2 states Emax=10.00119162915142 nrkept=590 nrkeptmult=1412 Total energy=-3.89186370027171 Egs=-1.531093189117177 Kept: 590 out of 2538, ratio=0.232 Memory used: 78 MB Time elapsed: 4 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=285 Safeguard: keep additional 1 states Emax=10.04855155539824 nrkept=603 nrkeptmult=1444 Total energy=-3.891866957472824 Egs=-0.8369990314079992 Kept: 603 out of 2214, ratio=0.272 Memory used: 78 MB Time elapsed: 4 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=256 Emax=10.00774182891266 nrkept=535 nrkeptmult=1261 Total energy=-3.891871260725895 Egs=-1.563839815222312 Kept: 535 out of 2264, ratio=0.236 Memory used: 78 MB Time elapsed: 4 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=262 Safeguard: keep additional 1 states Emax=10.08851878385531 nrkept=569 nrkeptmult=1328 Total energy=-3.891872857025662 Egs=-0.820398441599325 Kept: 569 out of 2005, ratio=0.284 Memory used: 78 MB Time elapsed: 4 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=34 min=1 max=245 Safeguard: keep additional 1 states Emax=10.02752611216371 nrkept=505 nrkeptmult=1165 Total energy=-3.891875034353057 Egs=-1.582519649726498 Kept: 505 out of 2132, ratio=0.237 Memory used: 78 MB Time elapsed: 4 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=249 Emax=10.4488451842322 nrkept=567 nrkeptmult=1322 Total energy=-3.891875823786739 Egs=-0.811439274378971 Kept: 567 out of 1886, ratio=0.301 Memory used: 78 MB Time elapsed: 4 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=34 min=1 max=244 Safeguard: keep additional 1 states Emax=10.19965652960343 nrkept=499 nrkeptmult=1149 Total energy=-3.891876919337445 Egs=-1.592530845596309 Kept: 499 out of 2124, ratio=0.235 Memory used: 78 MB Time elapsed: 4 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=245 Emax=10.66923085700859 nrkept=567 nrkeptmult=1322 Total energy=-3.891877311786104 Egs=-0.8067764598233338 Kept: 567 out of 1862, ratio=0.305 Memory used: 78 MB Time elapsed: 4 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=10.40109442975318 nrkept=499 nrkeptmult=1149 Total energy=-3.89187786134559 Egs=-1.597717803654261 Kept: 499 out of 2124, ratio=0.235 Memory used: 78 MB Time elapsed: 4 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=10.75407926654611 nrkept=567 nrkeptmult=1322 Total energy=-3.891878056991076 Egs=-0.8043965421808076 Kept: 567 out of 1862, ratio=0.305 Memory used: 78 MB Time elapsed: 4 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 Emax=10.50123592699989 nrkept=498 nrkeptmult=1142 Total energy=-3.891878332224961 Egs=-1.600358431792825 Kept: 498 out of 2124, ratio=0.234 Memory used: 78 MB Time elapsed: 4 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=246 Emax=10.79784467954737 nrkept=567 nrkeptmult=1322 Total energy=-3.891878429901474 Egs=-0.8031940864983921 Kept: 567 out of 1857, ratio=0.305 Memory used: 78 MB Time elapsed: 4 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 Emax=10.51358318728906 nrkept=498 nrkeptmult=1142 Total energy=-3.891878567632986 Egs=-1.601690766899591 Kept: 498 out of 2124, ratio=0.234 Memory used: 78 MB Time elapsed: 4 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=246 Emax=10.81995862259362 nrkept=567 nrkeptmult=1322 Total energy=-3.891878616434491 Egs=-0.802589686022823 Kept: 567 out of 1857, ratio=0.305 Memory used: 78 MB Time elapsed: 4 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=10.51981000715643 nrkept=498 nrkeptmult=1142 Total energy=-3.89187868532902 Egs=-1.602359969429062 Kept: 498 out of 2124, ratio=0.234 Memory used: 78 MB Time elapsed: 4 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=10.83046536947148 nrkept=567 nrkeptmult=1324 Total energy=-3.891878709720561 Egs=-0.8022866864267085 Kept: 567 out of 1857, ratio=0.305 Memory used: 78 MB Time elapsed: 4 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=243 Emax=10.52294717656831 nrkept=498 nrkeptmult=1142 Total energy=-3.891878744175035 Egs=-1.602695333177049 Kept: 498 out of 2124, ratio=0.234 Memory used: 78 MB Time elapsed: 5 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=10.83406028034028 nrkept=567 nrkeptmult=1324 Total energy=-3.891878756368499 Egs=-0.8021349860062676 Kept: 567 out of 1857, ratio=0.305 Memory used: 78 MB Time elapsed: 5 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=243 Emax=10.52451437752711 nrkept=498 nrkeptmult=1142 Total energy=-3.89187877359754 Egs=-1.602863206140133 Kept: 498 out of 2124, ratio=0.234 Memory used: 78 MB Time elapsed: 5 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=10.83585427419045 nrkept=567 nrkeptmult=1324 Total energy=-3.891878779693696 Egs=-0.8020590855427708 Kept: 567 out of 1857, ratio=0.305 Memory used: 78 MB Time elapsed: 5 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=10.52529884109693 nrkept=498 nrkeptmult=1142 Total energy=-3.891878788308668 Egs=-1.602947190451967 Kept: 498 out of 2124, ratio=0.234 Memory used: 78 MB Time elapsed: 5 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=10.83675041632796 nrkept=567 nrkeptmult=1324 Total energy=-3.891878791356601 Egs=-0.8020211227359494 Kept: 567 out of 1857, ratio=0.305 Memory used: 78 MB Time elapsed: 5 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=10.52569128904817 nrkept=498 nrkeptmult=1142 Total energy=-3.8918787956642 Egs=-1.602989194572423 Kept: 498 out of 2124, ratio=0.234 Memory used: 78 MB Time elapsed: 5 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=10.837198276529 nrkept=567 nrkeptmult=1324 Total energy=-3.891878797188131 Egs=-0.8020021381875456 Kept: 567 out of 1857, ratio=0.305 Memory used: 78 MB Time elapsed: 5 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=10.5258875671025 nrkept=498 nrkeptmult=1142 Total energy=-3.891878799341959 Egs=-1.603010199624491 Kept: 498 out of 2124, ratio=0.234 Memory used: 78 MB Time elapsed: 5 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=10.83742215425865 nrkept=567 nrkeptmult=1324 Total energy=-3.891878800103915 Egs=-0.801992645127045 Kept: 567 out of 1857, ratio=0.305 Memory used: 78 MB Time elapsed: 5 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=10.52598571965084 nrkept=498 nrkeptmult=1142 Total energy=-3.891878801180836 Egs=-1.6030207028985 Kept: 498 out of 2124, ratio=0.234 Memory used: 78 MB Time elapsed: 5 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 Safeguard: keep additional 2 states Emax=10.83753653823413 nrkept=569 nrkeptmult=1330 Total energy=-3.891878801561811 Egs=-0.8019878984002902 Kept: 569 out of 1857, ratio=0.306 Memory used: 78 MB Time elapsed: 5 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=244 Emax=10.52603479930404 nrkept=498 nrkeptmult=1142 Total energy=-3.891878802100273 Egs=-1.603025954722446 Kept: 498 out of 2132, ratio=0.234 Memory used: 78 MB Time elapsed: 5 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 Safeguard: keep additional 8 states Emax=10.83760299665299 nrkept=575 nrkeptmult=1340 Total energy=-3.891878802290761 Egs=-0.8019855249878165 Kept: 575 out of 1857, ratio=0.31 Memory used: 78 MB Time elapsed: 5 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=248 Emax=10.52604490941537 nrkept=498 nrkeptmult=1142 Total energy=-3.891878802559992 Egs=-1.603028580681152 Kept: 498 out of 2154, ratio=0.231 Memory used: 78 MB Time elapsed: 5 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 8 states Emax=10.83761859063951 nrkept=575 nrkeptmult=1340 Total energy=-3.891878802655236 Egs=-0.8019843382692841 Kept: 575 out of 1857, ratio=0.31 Memory used: 78 MB Time elapsed: 5 s ** Iteration completed. Total energy: -3.891878802655236 TKW=1.075928597415777e-05 Memory usage report =================== after diag: 80368 kB after recalc: 80368 kB after split: 80368 kB after trim: 80368 kB after trunc: 80368 kB diag_h: 80368 kB Peak usage: 80368 kB Timing report ============= All: 5 s diag: 5 s recalc f: 0 s Other: 0 s