======================================================================== pseudopotential program version 7.3.6 date: 6 - 15 - 15 ======================================================================== ifae = 0 ifpsp = 2 ifprt = 1 ifplw = 1 ilogd = 3 rlogd= 2.20100 emin= -6.00000 emax= 2.00000 nnt= 80 thresh, tol = 1.000E-10 1.000E-09 damp = 0.500 maxit = 250 ncores = 3 nvales = 4 nang = 3 core charge = 10.00000 and valence charge = 14.00000 besrmax = 10.00 besemin = 30.00 besemax = 50.00 besde= 5.00 keyps = 3 ifpcor = 1 rinner = 0.95000 rpcor = 0.75000 nbeta = 6 rcloc = 1.600 rc for s, p, d, f = 1.55000 1.55000 1.70000 ib, lll, eee, iptype = 1 0 -6.571 2 ib, lll, eee, iptype = 2 0 -0.910 2 ib, lll, eee, iptype = 3 1 -4.453 2 ib, lll, eee, iptype = 4 1 1.000 2 ib, lll, eee, iptype = 5 2 -1.228 2 ib, lll, eee, iptype = 6 2 1.000 2 npf = 8 ptryc = 12.00000 lloc = 3 eloc = 0.00000 iploctype= 1 ifqopt = 3 nqf = 8 qtryc = 12.00000 nfix = 0 value of mesh generated in rinit is 857 rlogd = 2.20100 generated klogd = 590 with r(klogd) = 2.23659 logarimic radial mesh values: index r rab 1 0.00000000 0.00000175 2 0.00000177 0.00000178 3 0.00000356 0.00000181 4 0.00000539 0.00000184 5 0.00000724 0.00000187 6 0.00000913 0.00000191 7 0.00001106 0.00000194 8 0.00001301 0.00000197 9 0.00001500 0.00000200 10 0.00001702 0.00000204 . . . . . . . . . 847 174.32626472 2.95468420 848 177.30613069 3.00519041 849 180.33693331 3.05655994 850 183.41954327 3.10880757 851 186.55484614 3.16194830 852 189.74374264 3.21599739 853 192.98714888 3.27097038 854 196.28599662 3.32688305 855 199.64123356 3.38375147 856 203.05382359 3.44159198 857 206.52474709 3.50042119 subroutine setnuc - nuclear core radius = 0.65564E-04 irel = 2 so all electron calculations use koelling-harmon equations subroutine rsae: construct charge density leaving rsae the system has converged with delta= 0.9424048D-09 the eigenvalues are orbital occupation energy 100 2.00 -433.36979 200 2.00 -50.24092 210 6.00 -42.41204 300 2.00 -6.57123 310 6.00 -4.45342 400 1.60 -0.90990 320 3.40 -1.22837 etot= -2100.29191 ryd ; -28574.47042 ev ebsr,ehar,emvxc= -1267.18895 861.61017 28.50721 subroutine prwf: writing wavefunctions to unit iplot subroutine lderiv: pass 1 leaving lderiv ----------------------------------------------- begin subroutine scpgef ----------------------------------------------- rcmax, rbeta, rlogd = 1.70000 2.43440 2.20100 kkbeta,klogd = 595 590 lloc = 3 so new pseudization scheme for vloc with eloc = 0.000 subroutine psv: pseudize the local potential generating vloc with lloc 3 eloc = 0.00000 calling phakoe calling pswf1 subroutine pswf1 leaving pswf1 calling phase results for the local potential vloc r vloc dum2 dum3 0.0077 -0.12439202 0.00000000 0.00000000 0.0382 -0.61792374 0.00000058 0.00000058 0.0692 -1.11713920 0.00000622 0.00000622 0.0988 -1.59003942 0.00002576 0.00002576 0.1296 -2.07590357 0.00007582 0.00007582 0.1616 -2.57164680 0.00018165 0.00018165 0.1914 -3.02512110 0.00035463 0.00035462 0.2230 -3.49261949 0.00064547 0.00064546 0.2511 -3.89722429 0.00102559 0.00102558 0.2828 -4.33810838 0.00162458 0.00162456 0.3130 -4.74395780 0.00240246 0.00240243 0.3466 -5.17338960 0.00354077 0.00354072 0.3772 -5.54653550 0.00487669 0.00487662 0.4037 -5.85268665 0.00628532 0.00628523 0.4394 -6.24104951 0.00860240 0.00860227 0.4702 -6.55251741 0.01102374 0.01102358 0.4948 -6.78405589 0.01325099 0.01325080 0.5295 -7.08627320 0.01688639 0.01688615 0.5571 -7.30506096 0.02020526 0.02020497 0.5862 -7.51415244 0.02412260 0.02412225 0.6167 -7.71054643 0.02873057 0.02873016 0.6489 -7.89091651 0.03413125 0.03413076 0.6828 -8.05162061 0.04043663 0.04043606 0.7184 -8.18872557 0.04776847 0.04776779 0.7432 -8.26496209 0.05329098 0.05329022 0.7688 -8.32756923 0.05936881 0.05936797 0.8089 -8.39305526 0.06962068 0.06961969 0.8368 -8.41584117 0.07727722 0.07727612 0.8656 -8.42041383 0.08564559 0.08564437 0.8955 -8.40552130 0.09477410 0.09477275 0.9264 -8.36998557 0.10471291 0.10471141 0.9583 -8.31273702 0.11551418 0.11551253 0.9914 -8.23285503 0.12723262 0.12723081 1.0256 -8.12961577 0.13992609 0.13992410 1.0431 -8.06907840 0.14665763 0.14665554 1.0791 -7.93001736 0.16093136 0.16092907 1.1163 -7.76704538 0.17634533 0.17634282 1.1353 -7.67672322 0.18450397 0.18450134 1.1745 -7.47895485 0.20177783 0.20177496 1.1946 -7.37184444 0.21091648 0.21091348 1.2358 -7.14235524 0.23026204 0.23025877 1.2569 -7.02060992 0.24049778 0.24049436 1.3002 -6.76517566 0.26217562 0.26217189 1.3225 -6.63253067 0.27365363 0.27364974 1.3451 -6.49743935 0.28558395 0.28557989 1.3915 -6.22303658 0.31088913 0.31088471 1.4152 -6.08557837 0.32431174 0.32430713 1.4394 -5.94940907 0.33828220 0.33827738 1.4891 -5.68626767 0.36797952 0.36797428 1.5145 -5.56242530 0.38376638 0.38376092 1.5404 -5.44617651 0.40022070 0.40021500 1.5667 -5.33965659 0.41737495 0.41736900 1.5935 -5.24527810 0.43526182 0.43525561 1.6208 -5.16595768 0.45391353 0.45390704 1.6767 -5.01343350 0.49363639 0.49362951 leaving psv chart: pseudized local potential 0.0437 1 ! 0.1317 1 ! 0.2197 1 ! 0.3077 1 ! 0.3957 1 ! 0.4837 1 ! 0.5717 1 ! 0.6597 1 ! 0.7477 1 ! 0.8357 1 ! 0.9237 1 ! 1.0117 1 ! 1.0997 1 ! 1.1877 1 ! 1.2757 1 ! 1.3637 1 ! 1.4517 1 ! 1.5397 1 ! 1.6277 1 ! 1.7157 1 ! 1.8037 1 ! 1.8917 1 ! 1.9797 1 ! 2.0677 1 ! 2.1557 1 ! 2.2436 1 ! 2.3316 1 ! 2.4196 1 ! 2.5076 1 ! 2.5956 1 ! 2.6836 1 ! 2.7716 1 ! 2.8596 1 ! 2.9476 1 ! 3.0356 1 ! 3.1236 1 ! 3.2116 1 ! 3.2996 1 ! 3.3876 1 ! 3.4756 1 ! 3.5636 1 ! 3.6516 1 ! 3.7396 1 ! 3.8276 1 ! 3.9156 1 ! 4.0036 1 ! 4.0916 1 ! 4.1796 1 ! 4.2676 1 ! 4.3556 1 ! 4.4436 1 ! 4.5316 1 ! 4.6196 1 ! 4.7075 1 ! 4.7955 1 ! i i i i i i i i i i i -8.416 -6.733 -5.050 -3.366 -1.683 0.000 -7.574 -5.891 -4.208 -2.525 -0.8416 ------------------------------------------- constructing ibeta = 1 ------------------------------------------- ibeta,lcur,ecur,ipsu 1 0 -6.5712 2 calling phakoe calling pswf2 - polynomial optimization subroutine pswf2 leaving pswf2 results for ibeta = 1 psi - unpseudised wavefunction phi - pseudised wavefunction chi - projector function r psi phi chi 0.0060 0.09505668 0.01127946 0.03671015 0.0301 0.23770523 0.05619480 0.18259901 0.0545 0.17167505 0.10163423 0.32899093 0.0779 0.03359829 0.14468983 0.46569060 0.1022 -0.12088690 0.18894287 0.60320584 0.1274 -0.25737281 0.23412005 0.73942153 0.1510 -0.34917417 0.27547323 0.85942131 0.1759 -0.40540202 0.31814078 0.97745727 0.1980 -0.42224232 0.35510418 1.07403496 0.2230 -0.40878210 0.39542884 1.17226172 0.2469 -0.36964852 0.43260218 1.25506634 0.2687 -0.31644874 0.46529411 1.32070828 0.2925 -0.24468201 0.49935788 1.38077685 0.3184 -0.15556486 0.53452406 1.43234121 0.3407 -0.07330311 0.56319830 1.46513488 0.3646 0.01689439 0.59207842 1.48820519 0.3902 0.11289988 0.62084215 1.49930559 0.4176 0.21221890 0.64909426 1.49605120 0.4394 0.28722376 0.66966449 1.48272835 0.4623 0.36130721 0.68944830 1.45897037 0.4864 0.43321918 0.70818440 1.42386127 0.5118 0.50170804 0.72558268 1.37662045 0.5385 0.56553229 0.74132474 1.31667192 0.5571 0.60489464 0.75073006 1.26948830 0.5862 0.65832680 0.76293400 1.18789462 0.6064 0.68977413 0.76963606 1.12645138 0.6273 0.71758065 0.77505570 1.05963659 0.6600 0.75200372 0.78052286 0.95016131 0.6828 0.76985663 0.78222131 0.87176596 0.7063 0.78350123 0.78222830 0.78982580 0.7307 0.79287762 0.78043347 0.70517052 0.7559 0.79797437 0.77673335 0.61876637 0.7819 0.79882887 0.77103389 0.53170574 0.7953 0.79769017 0.76740831 0.48830063 0.8227 0.79235625 0.75856130 0.40253017 0.8511 0.78308015 0.74754050 0.31923589 0.8656 0.77702360 0.74120243 0.27892908 0.8955 0.76221460 0.72685845 0.20180171 0.9264 0.74402491 0.71029286 0.13032904 0.9422 0.73374990 0.70118439 0.09705502 0.9747 0.71102972 0.68134761 0.03599854 0.9914 0.69866495 0.67063793 0.00839166 1.0256 0.67213588 0.64769837 -0.04069235 1.0431 0.65805826 0.63549986 -0.06212116 1.0609 0.64349750 0.62284002 -0.08148039 1.0975 0.61310590 0.59622257 -0.11413674 1.1163 0.59736518 0.58231316 -0.12755149 1.1353 0.58132122 0.56803866 -0.13912214 1.1548 0.56501878 0.55342785 -0.14892651 1.1946 0.53181522 0.52332055 -0.16349495 1.2150 0.51500089 0.50788924 -0.16832400 1.2358 0.49810138 0.49225168 -0.17148763 1.2569 0.48115782 0.47644332 -0.17288747 1.2784 0.46421024 0.46050051 -0.17234699 1.3002 0.44729739 0.44446038 -0.16960255 1.3225 0.43045662 0.42836084 -0.16430364 1.3451 0.41372382 0.41224057 -0.15602881 1.3681 0.39713328 0.39613910 -0.14432669 1.3915 0.38071765 0.38009700 -0.12879551 1.4152 0.36450780 0.36415598 -0.10921945 1.4394 0.34853280 0.34835908 -0.08578767 1.4640 0.33281985 0.33275049 -0.05943001 1.4891 0.31739427 0.31737509 -0.03232399 1.5145 0.30227939 0.30227697 -0.00856699 1.5404 0.28749659 0.28749654 0.00422698 1.5667 0.27306529 0.27306529 0.00216477 1.5935 0.25900292 0.25900292 -0.00008651 1.6208 0.24532492 0.24532492 -0.00000384 1.6485 0.23204480 0.23204480 0.00000000 1.6767 0.21917413 0.21917413 0.00000000 ------------------------------------------- constructing ibeta = 2 ------------------------------------------- ibeta,lcur,ecur,ipsu 2 0 -0.9099 2 calling phakoe calling pswf2 - polynomial optimization subroutine pswf2 leaving pswf2 results for ibeta = 2 psi - unpseudised wavefunction phi - pseudised wavefunction chi - projector function r psi phi chi 0.0060 -0.04268337 -0.00597674 -0.03625934 0.0301 -0.10660439 -0.02976413 -0.18036763 0.0545 -0.07658948 -0.05377855 -0.32501758 0.0779 -0.01419652 -0.07644777 -0.46016522 0.1022 0.05538524 -0.09961939 -0.59622893 0.1274 0.11647226 -0.12309333 -0.73115846 0.1510 0.15700698 -0.14437246 -0.85019359 0.1759 0.18097130 -0.16606559 -0.96748548 0.1980 0.18694280 -0.18459404 -1.06365328 0.2230 0.17869722 -0.20446479 -1.16170958 0.2469 0.15873799 -0.22239792 -1.24463521 0.2687 0.13255157 -0.23779910 -1.31061836 0.2925 0.09784213 -0.25339995 -1.37128532 0.3184 0.05531520 -0.26891985 -1.42372988 0.3407 0.01651029 -0.28103044 -1.45743237 0.3646 -0.02554979 -0.29261137 -1.48157514 0.3902 -0.06969274 -0.30336935 -1.49386812 0.4176 -0.11453282 -0.31295267 -1.49184694 0.4394 -0.14768783 -0.31912161 -1.47940064 0.4623 -0.17965768 -0.32419650 -1.45639422 0.4864 -0.20971640 -0.32795411 -1.42181092 0.5118 -0.23712431 -0.33014859 -1.37474201 0.5385 -0.26113570 -0.33051217 -1.31445301 0.5571 -0.27489292 -0.32959586 -1.26666501 0.5862 -0.29163539 -0.32625887 -1.18343793 0.6064 -0.29992375 -0.32258969 -1.12031701 0.6273 -0.30571365 -0.31765331 -1.05126420 0.6600 -0.30939352 -0.30766118 -0.93720663 0.6828 -0.30833348 -0.29913450 -0.85482395 0.7063 -0.30435411 -0.28900616 -0.76806388 0.7307 -0.29739248 -0.27718675 -0.67769303 0.7559 -0.28741424 -0.26359281 -0.58463141 0.7819 -0.27441469 -0.24814908 -0.48995004 0.7953 -0.26678869 -0.23971283 -0.44237581 0.8227 -0.24931438 -0.22137697 -0.34757819 0.8511 -0.22893907 -0.20105479 -0.25441605 0.8656 -0.21769374 -0.19013968 -0.20890451 0.8955 -0.19316383 -0.16679369 -0.12095672 0.9264 -0.16603649 -0.14143244 -0.03835450 0.9422 -0.15155053 -0.12800390 0.00048759 0.9747 -0.12085108 -0.09968084 0.07240364 0.9914 -0.10468876 -0.08480348 0.10516823 1.0256 -0.07087685 -0.05367373 0.16363892 1.0431 -0.05328614 -0.03744962 0.18912475 1.0609 -0.03528003 -0.02080804 0.21199396 1.0975 0.00184901 0.01364988 0.24964331 1.1163 0.02090506 0.03142275 0.26434799 1.1353 0.04024291 0.04952617 0.27628102 1.1548 0.05982731 0.06793395 0.28543729 1.1946 0.09959205 0.10554945 0.29541559 1.2150 0.11969947 0.12469683 0.29622198 1.2358 0.13990779 0.14402804 0.29420325 1.2569 0.16017988 0.16350949 0.28929885 1.2784 0.18047856 0.18310641 0.28141250 1.3002 0.20076660 0.20278282 0.27040831 1.3225 0.22100689 0.22250157 0.25611395 1.3451 0.24116248 0.24222425 0.23833594 1.3681 0.26119669 0.26191113 0.21689420 1.3915 0.28107316 0.28152097 0.19168619 1.4152 0.30075599 0.30101088 0.16279510 1.4394 0.32020975 0.32033614 0.13066206 1.4640 0.33939960 0.33945029 0.09634930 1.4891 0.35829135 0.35830544 0.06193753 1.5145 0.37685153 0.37685331 0.03105224 1.5404 0.39504744 0.39504748 0.01012813 1.5667 0.41284727 0.41284727 0.00294348 1.5935 0.43022008 0.43022008 -0.00016428 1.6208 0.44713595 0.44713595 -0.00004725 1.6485 0.46356598 0.46356598 0.00000000 1.6767 0.47948238 0.47948238 0.00000000 ------------------------------------------- constructing ibeta = 3 ------------------------------------------- ibeta,lcur,ecur,ipsu 3 1 -4.4534 2 calling phakoe calling pswf2 - polynomial optimization subroutine pswf2 leaving pswf2 results for ibeta = 3 psi - unpseudised wavefunction phi - pseudised wavefunction chi - projector function r psi phi chi 0.0060 -0.00427961 0.00007026 0.00003363 0.0301 -0.07573607 0.00174546 0.00082968 0.0545 -0.18437931 0.00572129 0.00267224 0.0779 -0.28384673 0.01163139 0.00528874 0.1022 -0.36432684 0.01992116 0.00870896 0.1274 -0.41579570 0.03076398 0.01273466 0.1510 -0.43387291 0.04287152 0.01661701 0.1759 -0.42434898 0.05764739 0.02045551 0.1980 -0.39479086 0.07241854 0.02327516 0.2230 -0.34245143 0.09074794 0.02531031 0.2469 -0.27796962 0.10983725 0.02564025 0.2687 -0.21016889 0.12850442 0.02412281 0.2925 -0.13007365 0.14999671 0.02002009 0.3184 -0.03882575 0.17460577 0.01206882 0.3407 0.04098949 0.19671725 0.00179968 0.3646 0.12551126 0.22110699 -0.01315926 0.3902 0.21320054 0.24785237 -0.03421492 0.4176 0.30228065 0.27697981 -0.06307262 0.4394 0.36883106 0.30036526 -0.09103610 0.4623 0.43419839 0.32501539 -0.12547132 0.4864 0.49749894 0.35084184 -0.16740645 0.5118 0.55783480 0.37771316 -0.21790645 0.5385 0.61429121 0.40544731 -0.27801511 0.5571 0.64932234 0.42430003 -0.32389496 0.5862 0.69731439 0.45290582 -0.40198209 0.6064 0.72592820 0.47204122 -0.46041289 0.6273 0.75159066 0.49108635 -0.52396006 0.6600 0.78415617 0.51917490 -0.62850982 0.6828 0.80169654 0.53734783 -0.70380217 0.7063 0.81576598 0.55487051 -0.78280259 0.7307 0.82628504 0.57154689 -0.86452532 0.7559 0.83320839 0.58716637 -0.94764417 0.7819 0.83652579 0.60150564 -1.03045800 0.7953 0.83683875 0.60812258 -1.07111154 0.8227 0.83480547 0.62010187 -1.14942119 0.8511 0.82929465 0.63020709 -1.22148880 0.8656 0.82526850 0.63448172 -1.25427237 0.8955 0.81475870 0.64132800 -1.31142295 0.9264 0.80110587 0.64571714 -1.35480122 0.9422 0.79315738 0.64692494 -1.37042318 0.9747 0.77514315 0.64725102 -1.38800917 0.9914 0.76513241 0.64632934 -1.38952324 1.0256 0.74325054 0.64223619 -1.37744195 1.0431 0.73144144 0.63904156 -1.36391636 1.0609 0.71909648 0.63507160 -1.34563847 1.0975 0.69293241 0.62479718 -1.29629269 1.1163 0.67918155 0.61849760 -1.26627158 1.1353 0.66503111 0.61143248 -1.23356677 1.1548 0.65051624 0.60361326 -1.19893622 1.1946 0.62053470 0.58577453 -1.12696426 1.2150 0.60513888 0.57579328 -1.09093907 1.2358 0.58952011 0.56513377 -1.05541018 1.2569 0.57371341 0.55382094 -1.02030564 1.2784 0.55775345 0.54188163 -0.98500077 1.3002 0.54167446 0.52934474 -0.94816303 1.3225 0.52551008 0.51624161 -0.90762110 1.3451 0.50929330 0.50260703 -0.86030022 1.3681 0.49305639 0.48848074 -0.80229016 1.3915 0.47683073 0.47390974 -0.72914723 1.4152 0.46064682 0.45895115 -0.63658140 1.4394 0.44453414 0.44367537 -0.52174947 1.4640 0.42852109 0.42816881 -0.38546619 1.4891 0.41263496 0.41253464 -0.23583648 1.5145 0.39690181 0.39688875 -0.09343236 1.5404 0.38134648 0.38134638 -0.00381782 1.5667 0.36599251 0.36599251 0.00380282 1.5935 0.35086211 0.35086211 -0.00016565 1.6208 0.33597612 0.33597612 0.00004048 1.6485 0.32135401 0.32135401 0.00000000 1.6767 0.30701384 0.30701384 0.00000000 ------------------------------------------- constructing ibeta = 4 ------------------------------------------- ibeta,lcur,ecur,ipsu 4 1 1.0000 2 calling phakoe calling pswf2 - polynomial optimization subroutine pswf2 leaving pswf2 results for ibeta = 4 psi - unpseudised wavefunction phi - pseudised wavefunction chi - projector function r psi phi chi 0.0060 0.00222512 -0.00003143 -0.00000458 0.0301 0.03935595 -0.00078030 -0.00010880 0.0545 0.09567698 -0.00255461 -0.00031704 0.0779 0.14695043 -0.00518419 -0.00052409 0.1022 0.18792194 -0.00885631 -0.00060560 0.1274 0.21327232 -0.01363018 -0.00033798 0.1510 0.22089828 -0.01892080 0.00047249 0.1759 0.21365965 -0.02531838 0.00221151 0.1980 0.19598799 -0.03164680 0.00479735 0.2230 0.16601018 -0.03940255 0.00922319 0.2469 0.12981116 -0.04736019 0.01531837 0.2687 0.09221772 -0.05501772 0.02280425 0.2925 0.04827078 -0.06367352 0.03337302 0.3184 -0.00123131 -0.07335970 0.04816363 0.3407 -0.04401126 -0.08184341 0.06403211 0.3646 -0.08870662 -0.09094136 0.08452879 0.3902 -0.13427889 -0.10057760 0.11083439 0.4176 -0.17951744 -0.11062591 0.14435601 0.4394 -0.21241694 -0.11832066 0.17520822 0.4623 -0.24375775 -0.12603186 0.21180079 0.4864 -0.27290431 -0.13361982 0.25494669 0.5118 -0.29919886 -0.14091018 0.30547575 0.5385 -0.32196201 -0.14768910 0.36418611 0.5571 -0.33483626 -0.15179880 0.40822106 0.5862 -0.35020060 -0.15712826 0.48200900 0.6064 -0.35753983 -0.15997736 0.53647602 0.6273 -0.36235452 -0.16213180 0.59514183 0.6600 -0.36450568 -0.16378507 0.69064160 0.6828 -0.36236285 -0.16363371 0.75879835 0.7063 -0.35722744 -0.16230529 0.82987664 0.7307 -0.34901222 -0.15964026 0.90303008 0.7559 -0.33765454 -0.15547156 0.97713090 0.7819 -0.32311815 -0.14962665 1.05073987 0.7953 -0.31465421 -0.14602088 1.08682028 0.8227 -0.29534314 -0.13733327 1.15627334 0.8511 -0.27288735 -0.12653452 1.22021278 0.8656 -0.26049963 -0.12029172 1.24934026 0.8955 -0.23346029 -0.10602271 1.30026367 0.9264 -0.20349962 -0.08926085 1.33918608 0.9422 -0.18746762 -0.07990782 1.35334279 0.9747 -0.15340527 -0.05920017 1.36963064 0.9914 -0.13542287 -0.04782973 1.37131009 1.0256 -0.09769034 -0.02303715 1.36103666 1.0431 -0.07800002 -0.00961707 1.34902217 1.0609 -0.05780350 0.00447838 1.33252830 1.0975 -0.01603308 0.03465168 1.28700834 1.1163 0.00546535 0.05069801 1.25868461 1.1353 0.02731908 0.06735656 1.22727026 1.1548 0.04948559 0.08460182 1.19331282 1.1946 0.09457747 0.12073171 1.12003521 1.2150 0.11740848 0.13954716 1.08171158 1.2358 0.14036359 0.15881134 1.04267874 1.2569 0.16339111 0.17848168 1.00290876 1.2784 0.18643762 0.19851260 0.96196302 1.3002 0.20944795 0.21885534 0.91887194 1.3225 0.23236529 0.23945752 0.87203256 1.3451 0.25513119 0.26026230 0.81915684 1.3681 0.27768560 0.28120699 0.75732293 1.3915 0.29996696 0.30222119 0.68320972 1.4152 0.32191222 0.32322435 0.59363483 1.4394 0.34345690 0.34412316 0.48657316 1.4640 0.36453520 0.36480919 0.36290674 1.4891 0.38508003 0.38515824 0.22931230 1.5145 0.40502312 0.40503333 0.10239720 1.5404 0.42429510 0.42429518 0.01870532 1.5667 0.44282564 0.44282564 0.00237659 1.5935 0.46054353 0.46054353 -0.00018255 1.6208 0.47737684 0.47737684 -0.00013318 1.6485 0.49325306 0.49325306 0.00000000 1.6767 0.50809930 0.50809930 0.00000000 ------------------------------------------- constructing ibeta = 5 ------------------------------------------- ibeta,lcur,ecur,ipsu 5 2 -1.2284 2 calling phakoe calling pswf2 - polynomial optimization subroutine pswf2 notice!! idm1 = 201 qns for l = 2, n = 8 8.14692D+02 9.16895D+02 1.00852D+03 1.08900D+03 1.15789D+03 1.21484D+03 1.25960D+03 1.29205D+03 1.31217D+03 1.32004D+03 1.31587D+03 1.29993D+03 1.27263D+03 1.23444D+03 1.18592D+03 1.12773D+03 1.06058D+03 9.85256D+02 9.02602D+02 8.13505D+02 7.18895D+02 6.19735D+02 5.17007D+02 4.11708D+02 3.04840D+02 1.97399D+02 9.03685D+01 -1.52897D+01 -1.18644D+02 -2.18801D+02 -3.14911D+02 -4.06178D+02 -4.91862D+02 -5.71288D+02 -6.43849D+02 -7.09013D+02 -7.66321D+02 -8.15395D+02 -8.55941D+02 -8.87743D+02 -9.10672D+02 -9.24681D+02 -9.29805D+02 -9.26160D+02 -9.13939D+02 -8.93411D+02 -8.64918D+02 -8.28867D+02 -7.85727D+02 -7.36027D+02 -6.80345D+02 -6.19305D+02 -5.53570D+02 -4.83835D+02 -4.10821D+02 -3.35265D+02 -2.57919D+02 -1.79534D+02 -1.00864D+02 -2.26484D+01 5.43873D+01 1.29541D+02 2.02141D+02 2.71547D+02 3.37163D+02 3.98435D+02 4.54860D+02 5.05987D+02 5.51424D+02 5.90838D+02 6.23955D+02 6.50568D+02 6.70532D+02 6.83768D+02 6.90261D+02 6.90060D+02 6.83276D+02 6.70079D+02 6.50699D+02 6.25419D+02 5.94574D+02 5.58548D+02 5.17764D+02 4.72687D+02 4.23815D+02 3.71674D+02 3.16811D+02 2.59793D+02 2.01199D+02 1.41613D+02 8.16185D+01 2.17971D+01 -3.72819D+01 -9.50644D+01 -1.51017D+02 -2.04631D+02 -2.55428D+02 -3.02964D+02 -3.46832D+02 -3.86667D+02 -4.22145D+02 -4.52992D+02 -4.78981D+02 -4.99933D+02 -5.15723D+02 -5.26275D+02 -5.31565D+02 -5.31619D+02 -5.26515D+02 -5.16377D+02 -5.01377D+02 -4.81731D+02 -4.57697D+02 -4.29570D+02 -3.97682D+02 -3.62397D+02 -3.24104D+02 -2.83218D+02 -2.40172D+02 -1.95414D+02 -1.49404D+02 -1.02605D+02 -5.54831D+01 -8.50029D+00 3.78888D+01 8.32414D+01 1.27131D+02 1.69151D+02 2.08918D+02 2.46077D+02 2.80301D+02 3.11298D+02 3.38809D+02 3.62614D+02 3.82532D+02 3.98421D+02 4.10181D+02 4.17753D+02 4.21119D+02 4.20304D+02 4.15372D+02 4.06425D+02 3.93607D+02 3.77092D+02 3.57093D+02 3.33853D+02 3.07639D+02 2.78751D+02 2.47505D+02 2.14240D+02 1.79308D+02 1.43074D+02 1.05910D+02 6.81944D+01 3.03033D+01 -7.38698D+00 -4.45089D+01 -8.07063D+01 -1.15632D+02 -1.48961D+02 -1.80384D+02 -2.09617D+02 -2.36399D+02 -2.60497D+02 -2.81708D+02 -2.99858D+02 -3.14808D+02 -3.26452D+02 -3.34711D+02 -3.39551D+02 -3.40963D+02 -3.38975D+02 -3.33653D+02 -3.25090D+02 -3.13409D+02 -2.98758D+02 -2.81328D+02 -2.61321D+02 -2.38966D+02 -2.14511D+02 -1.88226D+02 -1.60391D+02 -1.31299D+02 -1.01269D+02 -7.05932D+01 -3.95875D+01 -8.56111D+00 2.21852D+01 5.23024D+01 8.15905D+01 1.09688D+02 1.36346D+02 1.61328D+02 1.84445D+02 2.05411D+02 2.24114D+02 2.40315D+02 2.53949D+02 2.64891D+02 2.73095D+02 2.78435D+02 leaving pswf2 results for ibeta = 5 psi - unpseudised wavefunction phi - pseudised wavefunction chi - projector function r psi phi chi 0.0060 0.00001784 0.00000026 0.00000052 0.0301 0.00174999 0.00003213 0.00006441 0.0545 0.00863373 0.00019099 0.00037863 0.0779 0.02125378 0.00055492 0.00108174 0.1022 0.04059612 0.00124797 0.00237451 0.1274 0.06660436 0.00240551 0.00442953 0.1510 0.09535760 0.00397698 0.00704971 0.1759 0.12928618 0.00623930 0.01053311 0.1980 0.16164153 0.00883990 0.01417214 0.2230 0.19954579 0.01249808 0.01870884 0.2469 0.23647014 0.01678190 0.02324787 0.2687 0.27022159 0.02141493 0.02730682 0.2925 0.30642010 0.02727287 0.03128312 0.3184 0.34467710 0.03465143 0.03460545 0.3407 0.37641179 0.04188388 0.03617707 0.3646 0.40878627 0.05052166 0.03602525 0.3902 0.44140481 0.06079654 0.03316375 0.4176 0.47382466 0.07296183 0.02626895 0.4394 0.49772636 0.08348807 0.01743116 0.4623 0.52104994 0.09534577 0.00447526 0.4864 0.54358974 0.10865048 -0.01363291 0.5118 0.56512027 0.12351205 -0.03806416 0.5385 0.58537921 0.14002867 -0.07010102 0.5571 0.59803555 0.15199926 -0.09634824 0.5862 0.61553077 0.17143600 -0.14404648 0.6064 0.62608414 0.18539217 -0.18194049 0.6273 0.63566313 0.20014391 -0.22508895 0.6600 0.64805869 0.22372638 -0.30017364 0.6828 0.65491971 0.24037108 -0.35729958 0.7063 0.66059738 0.25769598 -0.42001809 0.7307 0.66504770 0.27563094 -0.48806464 0.7559 0.66823498 0.29408580 -0.56094637 0.7819 0.67013243 0.31294878 -0.63790760 0.7953 0.67059161 0.32249216 -0.67760304 0.8227 0.67052431 0.34170753 -0.75862744 0.8511 0.66914080 0.36095025 -0.84054582 0.8656 0.66795684 0.37052235 -0.88129073 0.8955 0.66461218 0.38943690 -0.96111355 0.9264 0.65998153 0.40785555 -1.03692514 0.9422 0.65719199 0.41680365 -1.07263215 0.9747 0.65068474 0.43401903 -1.13826650 0.9914 0.64697649 0.44222104 -1.16766938 1.0256 0.63867753 0.45764798 -1.21848099 1.0431 0.63409873 0.46480650 -1.23950928 1.0609 0.62924227 0.47155120 -1.25742801 1.0975 0.61872412 0.48367117 -1.28363180 1.1163 0.61307710 0.48898467 -1.29188766 1.1353 0.60718170 0.49376126 -1.29697581 1.1548 0.60104597 0.49797322 -1.29899963 1.1946 0.58808695 0.50460050 -1.29442403 1.2150 0.58128090 0.50696890 -1.28813591 1.2358 0.57426901 0.50867903 -1.27935610 1.2569 0.56706037 0.50971238 -1.26814170 1.2784 0.55966423 0.51005259 -1.25444020 1.3002 0.55208997 0.50968558 -1.23804028 1.3225 0.54434706 0.50859976 -1.21851851 1.3451 0.53644509 0.50678632 -1.19518569 1.3681 0.52839368 0.50423969 -1.16703871 1.3915 0.52020250 0.50095814 -1.13272669 1.4152 0.51188127 0.49694472 -1.09054401 1.4394 0.50343966 0.49220844 -1.03846750 1.4640 0.49488736 0.48676576 -0.97426112 1.4891 0.48623401 0.48064250 -0.89567879 1.5145 0.47748919 0.47387581 -0.80080494 1.5404 0.46866241 0.46651629 -0.68858267 1.5667 0.45976311 0.45862966 -0.55959158 1.5935 0.45080062 0.45029748 -0.41714980 1.6208 0.44178417 0.44161574 -0.26878170 1.6485 0.43272289 0.43268993 -0.13257654 1.6767 0.42362577 0.42362424 -0.03199456 ------------------------------------------- constructing ibeta = 6 ------------------------------------------- ibeta,lcur,ecur,ipsu 6 2 1.0000 2 calling phakoe calling pswf2 - polynomial optimization subroutine pswf2 leaving pswf2 results for ibeta = 6 psi - unpseudised wavefunction phi - pseudised wavefunction chi - projector function r psi phi chi 0.0060 -0.00001396 -0.00000014 -0.00000007 0.0301 -0.00136888 -0.00001719 -0.00000909 0.0545 -0.00675096 -0.00010212 -0.00005106 0.0779 -0.01660948 -0.00029649 -0.00013550 0.1022 -0.03169871 -0.00066599 -0.00026399 0.1274 -0.05194702 -0.00128173 -0.00040573 0.1510 -0.07427221 -0.00211531 -0.00047946 0.1759 -0.10052326 -0.00331126 -0.00038373 0.1980 -0.12544924 -0.00468074 -0.00001840 0.2230 -0.15449208 -0.00659843 0.00090238 0.2469 -0.18258881 -0.00883213 0.00252103 0.2687 -0.20806839 -0.01123429 0.00486518 0.2925 -0.23513464 -0.01425222 0.00863563 0.3184 -0.26337977 -0.01802404 0.01456062 0.3407 -0.28646112 -0.02169013 0.02154224 0.3646 -0.30960073 -0.02602904 0.03129247 0.3902 -0.33239093 -0.03113477 0.04475411 0.4176 -0.35436952 -0.03710187 0.06312589 0.4394 -0.37001856 -0.04219614 0.08101122 0.4623 -0.38470436 -0.04785698 0.10323149 0.4864 -0.39819265 -0.05410814 0.13062340 0.5118 -0.41022647 -0.06096100 0.16410588 0.5385 -0.42051403 -0.06840939 0.20465306 0.5571 -0.42624490 -0.07369218 0.23609622 0.5862 -0.43290931 -0.08205096 0.29057371 0.6064 -0.43592749 -0.08787555 0.33212396 0.6273 -0.43770027 -0.09385983 0.37808383 0.6600 -0.43783479 -0.10302784 0.45551548 0.6828 -0.43612067 -0.10917537 0.51278021 0.7063 -0.43287224 -0.11525921 0.57437135 0.7307 -0.42801672 -0.12118293 0.63993991 0.7559 -0.42148689 -0.12683324 0.70893610 0.7819 -0.41322178 -0.13207892 0.78058028 0.7953 -0.40842126 -0.13450397 0.81708292 0.8227 -0.39745367 -0.13885610 0.89067889 0.8511 -0.38462844 -0.14239430 0.96383890 0.8656 -0.37750762 -0.14379777 0.99973575 0.8955 -0.36183061 -0.14574359 1.06899587 0.9264 -0.34422014 -0.14635765 1.13318786 0.9422 -0.33468439 -0.14609365 1.16272233 0.9747 -0.31414546 -0.14427571 1.21533248 0.9914 -0.30314131 -0.14266175 1.23789013 1.0256 -0.27966551 -0.13787389 1.27431816 1.0431 -0.26719632 -0.13464083 1.28777623 1.0609 -0.25424227 -0.13080987 1.29783797 1.0975 -0.22689150 -0.12124422 1.30731571 1.1163 -0.21250240 -0.11545750 1.30660906 1.1353 -0.19764377 -0.10896924 1.30226469 1.1548 -0.18232128 -0.10175740 1.29433186 1.1946 -0.15031133 -0.08508453 1.26808307 1.2150 -0.13363932 -0.07558971 1.25002035 1.2358 -0.11653443 -0.06530398 1.22884394 1.2569 -0.09900672 -0.05421650 1.20466183 1.2784 -0.08106725 -0.04231908 1.17752687 1.3002 -0.06272817 -0.02960637 1.14740223 1.3225 -0.04400278 -0.01607602 1.11412309 1.3451 -0.02490553 -0.00172900 1.07735732 1.3681 -0.00545218 0.01343003 1.03656921 1.3915 0.01434021 0.02939218 0.99099292 1.4152 0.03445317 0.04614357 0.93962485 1.4394 0.05486674 0.06366441 0.88124861 1.4640 0.07555939 0.08192769 0.81451073 1.4891 0.09650796 0.10089771 0.73807218 1.5145 0.11768753 0.12052838 0.65086834 1.5404 0.13907136 0.14076148 0.55252045 1.5667 0.16063075 0.16152510 0.44395327 1.5935 0.18233502 0.18273291 0.32828815 1.6208 0.20415134 0.20428488 0.21212725 1.6485 0.22604467 0.22607088 0.10497622 1.6767 0.24797767 0.24797889 0.02540658 ------------------------------------------- construct beta functions and matrices ------------------------------------------- matrix b(i,j) 0.48913 -0.23892 0.00000 0.00000 0.00000 0.00000 -0.44594 0.24048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.54623 -0.01004 0.00000 0.00000 0.00000 0.00000 0.55321 0.00344 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.43139 0.05556 0.00000 0.00000 0.00000 0.00000 0.42842 -0.06753 matrix q(i,j) -0.07813 0.03663 0.00000 0.00000 0.00000 0.00000 0.03663 -0.01884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.19336 -0.10322 0.00000 0.00000 0.00000 0.00000 -0.10322 0.04651 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.25015 -0.16725 0.00000 0.00000 0.00000 0.00000 -0.16725 0.10841 matrix d(i,j) 1.00254 -0.47961 0.00000 0.00000 0.00000 0.00000 -0.47927 0.25762 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.40735 0.44963 0.00000 0.00000 0.00000 0.00000 0.44999 0.04995 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.73866 0.26101 0.00000 0.00000 0.00000 0.00000 0.26116 0.04089 matrix d(i,j) 1.00254 -0.47944 0.00000 0.00000 0.00000 0.00000 -0.47944 0.25762 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.40735 0.44981 0.00000 0.00000 0.00000 0.00000 0.44981 0.04995 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.73866 0.26109 0.00000 0.00000 0.00000 0.00000 0.26109 0.04089 matrix i(i,j) 21.70247 21.56157 0.00000 0.00000 0.00000 0.00000 40.24552 44.14264 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93692 2.73275 0.00000 0.00000 0.00000 0.00000 -150.52683 -148.62848 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -12.67758 -10.43141 0.00000 0.00000 0.00000 0.00000 -80.43038 -80.98873 ------------------------------------------- pseudize q-functions ------------------------------------------- ==================================================================================================== ib = 1 , lll(ib) = 0 , jb = 1 , lll(jb) = 0 , lmin = 0 , lmax = 0 most negative density at mesh point 439 at 0.17292 au with value -0.01586 phi(iworst,ib)*phi(iworst,jb) = 0.09805 ==================================================================================================== ib = 1 , lll(ib) = 0 , jb = 2 , lll(jb) = 0 , lmin = 0 , lmax = 0 ==================================================================================================== ib = 1 , lll(ib) = 0 , jb = 3 , lll(jb) = 1 , lmin = 1 , lmax = 1 ==================================================================================================== ib = 1 , lll(ib) = 0 , jb = 4 , lll(jb) = 1 , lmin = 1 , lmax = 1 ==================================================================================================== ib = 1 , lll(ib) = 0 , jb = 5 , lll(jb) = 2 , lmin = 2 , lmax = 2 ==================================================================================================== ib = 1 , lll(ib) = 0 , jb = 6 , lll(jb) = 2 , lmin = 2 , lmax = 2 ==================================================================================================== ib = 2 , lll(ib) = 0 , jb = 1 , lll(jb) = 0 , lmin = 0 , lmax = 0 ==================================================================================================== ib = 2 , lll(ib) = 0 , jb = 2 , lll(jb) = 0 , lmin = 0 , lmax = 0 most negative density at mesh point 431 at 0.15098 au with value -0.00216 phi(iworst,ib)*phi(iworst,jb) = 0.02084 ==================================================================================================== ib = 2 , lll(ib) = 0 , jb = 3 , lll(jb) = 1 , lmin = 1 , lmax = 1 ==================================================================================================== ib = 2 , lll(ib) = 0 , jb = 4 , lll(jb) = 1 , lmin = 1 , lmax = 1 ==================================================================================================== ib = 2 , lll(ib) = 0 , jb = 5 , lll(jb) = 2 , lmin = 2 , lmax = 2 ==================================================================================================== ib = 2 , lll(ib) = 0 , jb = 6 , lll(jb) = 2 , lmin = 2 , lmax = 2 ==================================================================================================== ib = 3 , lll(ib) = 1 , jb = 1 , lll(jb) = 0 , lmin = 1 , lmax = 1 ==================================================================================================== ib = 3 , lll(ib) = 1 , jb = 2 , lll(jb) = 0 , lmin = 1 , lmax = 1 ==================================================================================================== ib = 3 , lll(ib) = 1 , jb = 3 , lll(jb) = 1 , lmin = 0 , lmax = 2 most negative density at mesh point 421 at 0.12743 au with value -0.00415 phi(iworst,ib)*phi(iworst,jb) = 0.00095 ==================================================================================================== ib = 3 , lll(ib) = 1 , jb = 4 , lll(jb) = 1 , lmin = 0 , lmax = 2 ==================================================================================================== ib = 3 , lll(ib) = 1 , jb = 5 , lll(jb) = 2 , lmin = 1 , lmax = 3 ==================================================================================================== ib = 3 , lll(ib) = 1 , jb = 6 , lll(jb) = 2 , lmin = 1 , lmax = 3 ==================================================================================================== ib = 4 , lll(ib) = 1 , jb = 1 , lll(jb) = 0 , lmin = 1 , lmax = 1 ==================================================================================================== ib = 4 , lll(ib) = 1 , jb = 2 , lll(jb) = 0 , lmin = 1 , lmax = 1 ==================================================================================================== ib = 4 , lll(ib) = 1 , jb = 3 , lll(jb) = 1 , lmin = 0 , lmax = 2 ==================================================================================================== ib = 4 , lll(ib) = 1 , jb = 4 , lll(jb) = 1 , lmin = 0 , lmax = 2 most negative density at mesh point 379 at 0.06248 au with value -0.00007 phi(iworst,ib)*phi(iworst,jb) = 0.00001 ==================================================================================================== ib = 4 , lll(ib) = 1 , jb = 5 , lll(jb) = 2 , lmin = 1 , lmax = 3 ==================================================================================================== ib = 4 , lll(ib) = 1 , jb = 6 , lll(jb) = 2 , lmin = 1 , lmax = 3 ==================================================================================================== ib = 5 , lll(ib) = 2 , jb = 1 , lll(jb) = 0 , lmin = 2 , lmax = 2 ==================================================================================================== ib = 5 , lll(ib) = 2 , jb = 2 , lll(jb) = 0 , lmin = 2 , lmax = 2 ==================================================================================================== ib = 5 , lll(ib) = 2 , jb = 3 , lll(jb) = 1 , lmin = 1 , lmax = 3 ==================================================================================================== ib = 5 , lll(ib) = 2 , jb = 4 , lll(jb) = 1 , lmin = 1 , lmax = 3 ==================================================================================================== ib = 5 , lll(ib) = 2 , jb = 5 , lll(jb) = 2 , lmin = 0 , lmax = 4 ==================================================================================================== ib = 5 , lll(ib) = 2 , jb = 6 , lll(jb) = 2 , lmin = 0 , lmax = 4 ==================================================================================================== ib = 6 , lll(ib) = 2 , jb = 1 , lll(jb) = 0 , lmin = 2 , lmax = 2 ==================================================================================================== ib = 6 , lll(ib) = 2 , jb = 2 , lll(jb) = 0 , lmin = 2 , lmax = 2 ==================================================================================================== ib = 6 , lll(ib) = 2 , jb = 3 , lll(jb) = 1 , lmin = 1 , lmax = 3 ==================================================================================================== ib = 6 , lll(ib) = 2 , jb = 4 , lll(jb) = 1 , lmin = 1 , lmax = 3 ==================================================================================================== ib = 6 , lll(ib) = 2 , jb = 5 , lll(jb) = 2 , lmin = 0 , lmax = 4 ==================================================================================================== ib = 6 , lll(ib) = 2 , jb = 6 , lll(jb) = 2 , lmin = 0 , lmax = 4 ------------------------------------------- transform so betas are orthogonal ------------------------------------------- after transformation : matrix q(i,j) -0.17214 0.15177 0.00000 0.00000 0.00000 0.00000 0.15177 -0.17881 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89200 -1.60903 0.00000 0.00000 0.00000 0.00000 -1.60903 2.48914 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4.40870 4.45870 0.00000 0.00000 0.00000 0.00000 4.45870 4.39642 eigenvalues of q matrix -0.32728 -0.02367 -0.10573 3.48687 -0.05615 8.86127 matrix d(i,j) 2.21248 -2.02804 0.00000 0.00000 0.00000 0.00000 -2.02804 2.62321 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -5.43167 4.88961 0.00000 0.00000 0.00000 0.00000 4.88961 6.73888 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.71553 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 11.22878 ** mild warning: max q eigval somewhat large ** ----------------------------------------------- end subroutine scpgef ----------------------------------------------- chart: qfunction Q_{ib,ib}(r) 0.0225 ! 0.0672 1!56 0.1119 1 ! 5 6 0.1565 1 !4 5 6 0.2012 1 ! 4 5 6 0.2459 1 !3 4 5 6 0.2905 1 ! 3 4 5 6 0.3352 12 ! 3 4 5 6 0.3798 12 ! 3 4 5 6 0.4245 12 ! 3 4 5 6 0.4692 12 ! 3 4 5 6 0.5138 12 ! 3 4 5 6 0.5585 1 2 ! 3 4 5 6 0.6032 12! 3 4 5 6 0.6478 1! 3 4 5 6 0.6925 ! 3 4 5 6 0.7372 !1 3 4 5 6 0.7818 !1 3 4 5 0.8265 !1 3 4 6 5 0.8712 !1 3 4 6 5 0.9158 !1 3 4 6 5 0.9605 2!1 3 4 6 5 1.0051 2!1 4 3 6 5 1.0498 2!1 3 6 5 1.0945 4 2! 3 6 5 1.1391 4 2! 3 6 5 1.1838 4 2! 3 5 1.2285 4 6 2!3 5 1.2731 4 2!3 5 1.3178 64 ! 5 1.3625 6 4 ! 5 1.4071 6 4!5 1.4518 6 ! 1.4965 6 ! 1.5411 6! 1.5858 ! 1.6304 ! 1.6751 ! 1.7198 ! 1.7644 ! 1.8091 ! 1.8538 ! 1.8984 ! 1.9431 ! 1.9878 ! 2.0324 ! 2.0771 ! 2.1218 ! 2.1664 ! 2.2111 ! 2.2557 ! 2.3004 ! 2.3451 ! 2.3897 ! 2.4344 ! i i i i i i i i i i i -0.5586 1.073 2.704 4.336 5.968 7.599 0.2571 1.889 3.520 5.152 6.783 q * fourier transform of pseudized qfunctions q 1 1 2 2 3 3 4 4 5 5 6 6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.40000 -0.06886 -0.07109 0.35149 0.98585 1.73846 1.73979 0.80000 -0.13770 -0.13963 0.67181 1.91352 3.33051 3.36873 1.20000 -0.20626 -0.20341 0.93340 2.72809 4.64757 4.78479 1.60000 -0.27386 -0.26077 1.11535 3.38122 5.59408 5.90304 2.00000 -0.33929 -0.31075 1.20558 3.83442 6.11756 6.66275 2.40000 -0.40081 -0.35312 1.20184 4.06222 6.21240 7.03257 2.80000 -0.45628 -0.38818 1.11134 4.05464 5.91706 7.01320 3.20000 -0.50335 -0.41654 0.94937 3.81885 5.30547 6.63699 3.60000 -0.53978 -0.43889 0.73684 3.37930 4.47441 5.96420 4.00000 -0.56367 -0.45568 0.49745 2.77616 3.52914 5.07607 4.40000 -0.57374 -0.46701 0.25476 2.06193 2.56965 4.06559 4.80000 -0.56956 -0.47257 0.02954 1.29648 1.67947 3.02689 5.20000 -0.55156 -0.47174 -0.16212 0.54107 0.91844 2.04494 5.60000 -0.52107 -0.46376 -0.30996 -0.14799 0.31995 1.18695 6.00000 -0.48019 -0.44800 -0.40976 -0.72498 -0.10760 0.49675 6.40000 -0.43154 -0.42422 -0.46275 -1.15903 -0.37626 -0.00717 6.80000 -0.37805 -0.39275 -0.47448 -1.43634 -0.51191 -0.32984 7.20000 -0.32265 -0.35457 -0.45333 -1.56010 -0.54739 -0.49493 7.60000 -0.26806 -0.31132 -0.40894 -1.54824 -0.51619 -0.53788 8.00000 -0.21654 -0.26510 -0.35088 -1.42939 -0.44785 -0.49851 8.40000 -0.16984 -0.21829 -0.28755 -1.23794 -0.36524 -0.41435 8.80000 -0.12907 -0.17322 -0.22556 -1.00896 -0.28378 -0.31582 9.20000 -0.09478 -0.13193 -0.16943 -0.77372 -0.21203 -0.22383 9.60000 -0.06698 -0.09594 -0.12175 -0.55654 -0.15331 -0.14950 10.00000 -0.04528 -0.06616 -0.08342 -0.37322 -0.10750 -0.09589 10.40000 -0.02903 -0.04283 -0.05416 -0.23098 -0.07282 -0.06058 10.80000 -0.01738 -0.02562 -0.03292 -0.12973 -0.04700 -0.03859 11.20000 -0.00946 -0.01379 -0.01828 -0.06422 -0.02809 -0.02473 11.60000 -0.00442 -0.00629 -0.00879 -0.02638 -0.01462 -0.01508 12.00000 -0.00149 -0.00203 -0.00311 -0.00751 -0.00561 -0.00754 12.40000 -0.00001 0.00001 -0.00010 0.00005 -0.00025 -0.00153 12.80000 0.00054 0.00070 0.00112 0.00204 0.00217 0.00262 13.20000 0.00055 0.00069 0.00125 0.00202 0.00249 0.00450 13.60000 0.00032 0.00041 0.00081 0.00167 0.00155 0.00411 14.00000 0.00003 0.00009 0.00018 0.00142 0.00015 0.00202 14.40000 -0.00020 -0.00015 -0.00040 0.00113 -0.00105 -0.00074 14.80000 -0.00032 -0.00029 -0.00075 0.00054 -0.00168 -0.00308 15.20000 -0.00032 -0.00031 -0.00083 -0.00036 -0.00163 -0.00416 15.60000 -0.00023 -0.00026 -0.00064 -0.00131 -0.00103 -0.00368 16.00000 -0.00007 -0.00014 -0.00026 -0.00189 -0.00013 -0.00187 16.40000 0.00011 0.00003 0.00021 -0.00174 0.00078 0.00060 16.80000 0.00027 0.00023 0.00065 -0.00071 0.00147 0.00296 17.20000 0.00039 0.00043 0.00097 0.00103 0.00183 0.00455 17.60000 0.00045 0.00060 0.00113 0.00308 0.00185 0.00503 18.00000 0.00045 0.00072 0.00110 0.00487 0.00161 0.00444 18.40000 0.00039 0.00074 0.00092 0.00589 0.00123 0.00312 18.80000 0.00029 0.00067 0.00063 0.00584 0.00081 0.00152 19.20000 0.00017 0.00051 0.00031 0.00469 0.00042 0.00008 19.60000 0.00005 0.00028 0.00000 0.00270 0.00009 -0.00093 20.00000 -0.00006 0.00003 -0.00024 0.00034 -0.00019 -0.00143 chart: qfunction q*Q_{ib,ib}(q) 0.0000 ! 0.4000 1! 3 4 5 0.8000 1! 3 4 5 1.2000 1 ! 3 4 5 6 1.6000 1 ! 3 4 5 6 2.0000 12 ! 3 4 5 6 2.4000 12 ! 3 4 5 6 2.8000 12 ! 3 4 5 6 3.2000 12 ! 3 4 5 6 3.6000 12 ! 3 4 5 6 4.0000 12 ! 3 4 5 6 4.4000 1 2 ! 3 4 5 6 4.8000 12 !3 4 5 6 5.2000 12 3 ! 4 5 6 5.6000 12 34 ! 5 6 6.0000 4 1 5! 6 6.4000 4 15 ! 6.8000 4 531 ! 7.2000 4 531 ! 7.6000 4 53 1 ! 8.0000 4 65321 ! 8.4000 4 6531 ! 8.8000 4 6521! 9.2000 4 31! 9.6000 4 51! 10.0000 4 2! 10.4000 4 5! 10.8000 4! 11.2000 4! 11.6000 ! 12.0000 ! 12.4000 ! 12.8000 ! 13.2000 ! 13.6000 ! 14.0000 ! 14.4000 ! 14.8000 ! 15.2000 ! 15.6000 ! 16.0000 ! 16.4000 ! 16.8000 ! 17.2000 ! 17.6000 ! 18.0000 ! 18.4000 ! 18.8000 ! 19.2000 ! 19.6000 ! 20.0000 ! i i i i i i i i i i i -1.560 0.1584 1.877 3.596 5.314 7.033 -0.7008 1.018 2.736 4.455 6.173 subroutine pspcor: tinit = F core charge densities and valence density r full core pseudo core full valence 0.02253 20.55306 0.01853 0.25925 0.06687 24.73415 0.15919 0.65163 0.11125 20.77407 0.41938 1.73132 0.15619 25.58677 0.76652 2.67373 0.20143 28.90608 1.15142 2.59794 0.24689 27.50333 1.52014 1.79078 0.29251 22.95381 1.82259 1.02160 0.33500 17.84304 2.00984 0.86179 0.37722 13.11188 2.08731 1.41030 0.42475 8.80431 2.04123 2.77896 0.47022 5.78843 1.87975 4.57834 0.51182 3.84760 1.65742 6.39441 0.55710 2.41491 1.36979 8.32011 0.60637 1.42479 1.04346 10.14150 0.64892 0.89065 0.77504 11.37486 0.69444 0.53218 0.51796 12.30205 0.74317 0.30315 0.30315 12.85147 0.78194 0.19231 0.19231 12.99224 0.82273 0.11843 0.11843 12.89834 0.86565 0.07071 0.07071 12.58116 0.91081 0.04088 0.04088 12.06309 0.95832 0.02285 0.02285 11.37544 1.00832 0.01233 0.01233 10.55577 1.04309 0.00801 0.00801 9.95609 1.09750 0.00406 0.00406 9.00742 1.13535 0.00253 0.00253 8.35953 1.19458 0.00120 0.00120 7.39191 1.23577 0.00071 0.00071 6.76374 1.27838 0.00042 0.00042 6.15873 1.32246 0.00024 0.00024 5.58355 1.36806 0.00013 0.00013 5.04347 1.41524 0.00007 0.00007 4.54226 1.46404 0.00004 0.00004 4.08233 1.48906 0.00003 0.00003 3.86824 1.54041 0.00001 0.00001 3.47194 1.59353 0.00001 0.00001 3.11755 1.62077 0.00001 0.00001 2.95563 1.67665 0.00000 0.00000 2.66101 1.73447 0.00000 0.00000 2.40316 1.76412 0.00000 0.00000 2.28707 1.82495 0.00000 0.00000 2.07850 1.85614 0.00000 0.00000 1.98513 1.88787 0.00000 0.00000 1.89845 1.95297 0.00000 0.00000 1.74332 1.98635 0.00000 0.00000 1.67398 2.02031 0.00000 0.00000 1.60954 2.08997 0.00000 0.00000 1.49363 2.12570 0.00000 0.00000 1.44135 2.16204 0.00000 0.00000 1.39234 2.19900 0.00000 0.00000 1.34623 2.27482 0.00000 0.00000 1.26137 2.31371 0.00000 0.00000 1.22200 2.35326 0.00000 0.00000 1.18428 2.39349 0.00000 0.00000 1.14798 2.43440 0.00000 0.00000 1.11286 real space core charge and valence densities 0.0225 !3 1 0.0672 !23 1 0.1119 !2 3 1 0.1565 ! 2 3 1 0.2012 ! 2 3 1 0.2459 ! 23 1 0.2905 ! 3 2 1 0.3352 ! 3 2 1 0.3798 ! 3 2 1 0.4245 ! 2 3 1 0.4692 ! 2 3 1 0.5138 ! 2 1 3 0.5585 ! 2 1 3 0.6032 ! 21 3 0.6478 ! 1 3 0.6925 ! 1 3 0.7372 !1 3 0.7818 !1 3 0.8265 ! 3 0.8712 ! 3 0.9158 ! 3 0.9605 ! 3 1.0051 ! 3 1.0498 ! 3 1.0945 ! 3 1.1391 ! 3 1.1838 ! 3 1.2285 ! 3 1.2731 ! 3 1.3178 ! 3 1.3625 ! 3 1.4071 ! 3 1.4518 ! 3 1.4965 ! 3 1.5411 ! 3 1.5858 ! 3 1.6304 ! 3 1.6751 ! 3 1.7198 ! 3 1.7644 ! 3 1.8091 ! 3 1.8538 ! 3 1.8984 ! 3 1.9431 ! 3 1.9878 ! 3 2.0324 ! 3 2.0771 ! 3 2.1218 ! 3 2.1664 ! 3 2.2111 ! 3 2.2557 ! 3 2.3004 ! 3 2.3451 ! 3 2.3897 ! 3 2.4344 ! 3 i i i i i i i i i i i 0.000 5.781 11.56 17.34 23.12 28.91 2.891 8.672 14.45 20.23 26.02 q * fourier transform of the core charge q full core pseudo core 0.00000 0.00000 0.00000 0.40000 3.99241 0.35611 0.80000 7.93950 0.70104 1.20000 11.79719 1.02415 1.60000 15.52377 1.31588 2.00000 19.08097 1.56820 2.40000 22.43491 1.77491 2.80000 25.55672 1.93193 3.20000 28.42314 2.03734 3.60000 31.01677 2.09137 4.00000 33.32616 2.09629 4.40000 35.34564 2.05608 4.80000 37.07508 1.97617 5.20000 38.51937 1.86303 5.60000 39.68792 1.72377 6.00000 40.59395 1.56576 6.40000 41.25384 1.39624 6.80000 41.68640 1.22201 7.20000 41.91222 1.04916 7.60000 41.95296 0.88289 8.00000 41.83084 0.72740 8.40000 41.56801 0.58579 8.80000 41.18619 0.46015 9.20000 40.70624 0.35154 9.60000 40.14789 0.26015 10.00000 39.52950 0.18543 10.40000 38.86788 0.12624 10.80000 38.17825 0.08100 11.20000 37.47417 0.04785 11.60000 36.76750 0.02481 12.00000 36.06851 0.00990 12.40000 35.38588 0.00124 12.80000 34.72682 -0.00291 13.20000 34.09718 -0.00400 13.60000 33.50154 -0.00327 14.00000 32.94334 -0.00167 14.40000 32.42501 0.00012 14.80000 31.94805 0.00165 15.20000 31.51321 0.00266 15.60000 31.12053 0.00306 16.00000 30.76950 0.00289 16.40000 30.45910 0.00227 16.80000 30.18795 0.00137 17.20000 29.95433 0.00035 17.60000 29.75630 -0.00061 18.00000 29.59170 -0.00138 18.40000 29.45829 -0.00188 18.80000 29.35372 -0.00204 19.20000 29.27561 -0.00188 19.60000 29.22156 -0.00142 20.00000 29.18922 -0.00073 q * fourier transform of pseudized core charge 0.0000 ! 0.4000 !2 1 0.8000 ! 2 1 1.2000 ! 2 1 1.6000 ! 2 1 2.0000 ! 2 1 2.4000 ! 2 1 2.8000 ! 2 1 3.2000 ! 2 1 3.6000 ! 2 1 4.0000 ! 2 1 4.4000 ! 2 1 4.8000 ! 2 1 5.2000 ! 2 1 5.6000 ! 2 1 6.0000 ! 2 1 6.4000 ! 2 1 6.8000 ! 2 1 7.2000 ! 2 1 7.6000 ! 2 1 8.0000 ! 2 1 8.4000 !2 1 8.8000 !2 1 9.2000 !2 1 9.6000 !2 1 10.0000 ! 1 10.4000 ! 1 10.8000 ! 1 11.2000 ! 1 11.6000 ! 1 12.0000 ! 1 12.4000 ! 1 12.8000 ! 1 13.2000 ! 1 13.6000 ! 1 14.0000 ! 1 14.4000 ! 1 14.8000 ! 1 15.2000 ! 1 15.6000 ! 1 16.0000 ! 1 16.4000 ! 1 16.8000 ! 1 17.2000 ! 1 17.6000 ! 1 18.0000 ! 1 18.4000 ! 1 18.8000 ! 1 19.2000 ! 1 19.6000 ! 1 20.0000 ! 1 i i i i i i i i i i i -0.4004E-02 8.387 16.78 25.17 33.56 41.95 4.192 12.58 20.97 29.37 37.76 subroutine scheqg: solve schroedinger equation nnlz,nctp,ninf = 300 573 680 ecur,decur -6.57122717 -0.5375E-13 in 3 iterations nnlz,nctp,ninf = 310 573 692 ecur,decur -4.45341719 -0.1427E-13 in 3 iterations nnlz,nctp,ninf = 400 573 741 ecur,decur -0.90989256 0.9093E-13 in 3 iterations nnlz,nctp,ninf = 320 576 732 ecur,decur -1.22837018 0.1854E-10 in 2 iterations leaving scheqg subroutine rsae: construct charge density balancing valence density, asum = 12.99999964 wwsum = 13.00000000 leaving rsae subroutine descrn: descreen the psp i r vloc0 vloc ruhar ruexch rsvale alpha 20 0.00003924 -0.00163810 -0.00063574 0.00111544 -0.00011309 -0.617188D-08 0.00000002 40 0.00009675 -0.00403890 -0.00156750 0.00275024 -0.00027883 -0.375201D-07 0.00000013 60 0.00017747 -0.00740848 -0.00287522 0.00504470 -0.00051145 -0.126239D-06 0.00000044 80 0.00029075 -0.01213774 -0.00471065 0.00826503 -0.00083794 -0.338852D-06 0.00000118 100 0.00044975 -0.01877535 -0.00728670 0.01278482 -0.00129617 -0.810788D-06 0.00000283 120 0.00067292 -0.02809137 -0.01090224 0.01912844 -0.00193931 -0.181497D-05 0.00000634 140 0.00098613 -0.04116658 -0.01597672 0.02803184 -0.00284198 -0.389758D-05 0.00001360 160 0.00142572 -0.05951788 -0.02309884 0.04052792 -0.00410888 -0.814641D-05 0.00002842 180 0.00204271 -0.08527426 -0.03309483 0.05806643 -0.00588701 -0.167201D-04 0.00005830 200 0.00290865 -0.12142374 -0.04712432 0.08268208 -0.00838266 -0.338898D-04 0.00011810 220 0.00412403 -0.17216000 -0.06681473 0.11723066 -0.01188539 -0.680844D-04 0.00023713 240 0.00582983 -0.24336860 -0.09444989 0.16572035 -0.01680164 -0.135881D-03 0.00047306 260 0.00822396 -0.34330925 -0.13323441 0.23377682 -0.02370198 -0.269712D-03 0.00093913 280 0.01158416 -0.48357232 -0.18766377 0.32929606 -0.03338751 -0.532436D-03 0.00185707 300 0.01630027 -0.68041875 -0.26404125 0.46336099 -0.04698349 -0.104364D-02 0.00365952 320 0.02291943 -0.95665347 -0.37119645 0.65152873 -0.06607172 -0.202213D-02 0.00718668 340 0.03220954 -1.34423447 -0.52147436 0.91563930 -0.09287918 -0.383356D-02 0.01405945 360 0.04524840 -1.88787807 -0.73207000 1.28635921 -0.13055115 -0.694567D-02 0.02737513 380 0.06354869 -2.64995678 -1.02675431 1.80676102 -0.18355855 -0.113142D-01 0.05296928 400 0.08923350 -3.71690329 -1.43789146 2.53735178 -0.25833995 -0.132219D-01 0.10160240 420 0.12528264 -5.20680852 -2.00816610 3.56302830 -0.36438588 0.784611D-02 0.19244936 440 0.17587831 -7.27597305 -2.79003678 5.00197467 -0.51603840 0.136998D+00 0.35776145 460 0.24689033 -10.11608871 -3.83719504 7.01305745 -0.73416379 0.670883D+00 0.64622558 480 0.34655708 -13.91328469 -5.17338960 9.78167700 -1.04178192 0.242511D+01 1.11517103 500 0.48644132 -18.66679481 -6.70721024 13.40930737 -1.44972281 0.666327D+01 1.78572517 520 0.68277158 -23.71981916 -8.05162061 17.57540631 -1.90720776 0.120940D+02 2.53091548 540 0.95832494 -27.48107145 -8.31273702 21.24948096 -2.08114652 0.113753D+02 2.98334872 560 1.34506947 -28.31635462 -6.49743935 23.58139726 -1.76248198 0.530759D+01 2.89101423 580 1.88787298 -28.00014323 -4.55008079 24.85352237 -1.40345993 0.189809D+01 2.84275669 600 2.64970832 -28.00002476 -3.78988957 25.57881420 -1.36867902 0.948514D+00 2.84264116 620 3.71895912 -28.00000669 -3.18755239 25.90975107 -1.09729677 0.363726D+00 2.84260349 640 5.21967353 -28.00000156 -2.84037007 25.99163447 -0.83200298 0.577835D-01 2.84257542 660 7.32595555 -27.99999881 -2.39824828 25.99977108 -0.39802055 0.255080D-02 2.84258332 680 10.28216356 -27.99999973 -2.08952056 25.99999883 -0.08951965 0.195751D-04 2.84260068 700 14.43125932 -28.00000001 -2.00911880 26.00000000 -0.00911878 0.146860D-07 2.84260363 720 20.25459636 -28.00000000 -2.00032162 26.00000000 -0.00032162 0.447990D-12 2.84260275 740 28.42776378 -28.00000004 -2.00000008 26.00000000 -0.00000004 0.678763D-19 2.84259567 760 39.89896408 -28.00000000 -2.00000000 26.00000000 0.00000000 0.000000D+00 2.84259499 780 55.99901805 -28.00000000 -2.00000000 26.00000000 0.00000000 0.000000D+00 2.84259499 800 78.59575866 -28.00000000 -2.00000000 26.00000000 0.00000000 0.000000D+00 2.84259499 820 110.31072602 -28.00000000 -2.00000000 26.00000000 0.00000000 0.000000D+00 2.84259499 840 154.82330294 -28.00000000 -2.00000000 26.00000000 0.00000000 0.000000D+00 2.84259499 matrix 0(i,j) -0.51219 0.38435 0.00000 0.00000 0.00000 0.00000 0.38435 0.08338 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4.63276 -13.93016 0.00000 0.00000 0.00000 0.00000 -13.93016 38.07562 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 46.30544 55.33187 0.00000 0.00000 0.00000 0.00000 55.33187 65.95371 value of screened s potential at origin = -16.2015123 total energy = -174.0585775 leaving descrn pseudopotential has been written out ============================================================ | pseudopotential report: version 7.3.6 date 6-15- 15 | ------------------------------------------------------------ | Cr PBE - GGA exchange-corr | | z = 24.00 zv = 14.00 exfact = 5.00000 | | etot =-174.05858 | | index orbital occupation energy | | 1 300 2.00 -6.57 | | 2 310 6.00 -4.45 | | 3 400 1.60 -0.91 | | 4 320 3.40 -1.23 | | keyps = 3 ifpcor = 1 rpcor = 0.75000 | | rinner = 0.95 for L= 1 | | rinner = 0.95 for L= 2 | | rinner = 0.95 for L= 3 | | rinner = 0.95 for L= 4 | | rinner = 0.95 for L= 5 | | new generation scheme: | | nbeta = 6 kkbeta = 595 rcloc = 1.6000 | | ibeta l epsilon rcut iptype | | 1 0 -6.57 1.55 2 | | 2 0 -0.91 1.55 2 | | 3 1 -4.45 1.55 2 | | 4 1 1.00 1.55 2 | | 5 2 -1.23 1.70 2 | | 6 2 1.00 1.70 2 | | npf = 8 ptryc = 12.000 | | lloc = 3 eloc = 0.000 | | ifqopt = 3 nqf = 8 qtryc = 12.000 | | all electron calculation used koelling-harmon equation | | ************logarithmic mesh************ | ============================================================ subroutine prwf: writing wavefunctions to unit iplot ------------------------------------------------------ comparison of all-electron and pseudo eigenvalues (Ry) nlm all-elec pseudo diff 300 -6.571231 -6.571227 -0.000004 310 -4.453416 -4.453417 0.000001 400 -0.909898 -0.909893 -0.000005 320 -1.228369 -1.228370 0.000001 ------------------------------------------------------ valence all-electron and pseudo wavefunctions s p s d s p s d r full full full full pseudo pseudo pseudo pseudo 0.08480 -0.01635 -0.40998 0.00602 0.03476 0.23305 0.01824 -0.08423 0.00095 0.25541 -0.51931 -0.33427 0.15135 0.33216 0.65996 0.15498 -0.23170 0.02462 0.42475 0.35138 0.42986 -0.12739 0.64108 0.97179 0.37705 -0.31950 0.10157 0.59618 0.99898 0.94303 -0.30014 0.82613 1.13529 0.61261 -0.32909 0.23726 0.76879 1.18328 1.10640 -0.28515 0.89055 1.14661 0.78744 -0.25967 0.40378 0.94222 1.08675 1.05056 -0.15363 0.87438 1.03847 0.85681 -0.12980 0.55455 1.11627 0.88475 0.89959 0.02119 0.81569 0.86236 0.81913 0.03184 0.65056 1.27838 0.68754 0.73876 0.18295 0.74462 0.68193 0.71764 0.18561 0.67857 1.43943 0.51621 0.58880 0.32460 0.66982 0.51585 0.58757 0.32472 0.65481 1.62077 0.36335 0.44501 0.45326 0.58778 0.36328 0.44494 0.45325 0.58750 1.79427 0.25468 0.33482 0.54486 0.51497 0.25462 0.33477 0.54485 0.51492 1.95297 0.18184 0.25552 0.60380 0.45443 0.18180 0.25549 0.60379 0.45438 2.12570 0.12484 0.18888 0.64451 0.39537 0.12481 0.18886 0.64450 0.39533 2.31371 0.08220 0.13497 0.66562 0.33882 0.08218 0.13495 0.66561 0.33878 2.47601 0.05698 0.10049 0.66798 0.29591 0.05697 0.10047 0.66797 0.29588 2.64971 0.03831 0.07298 0.65757 0.25544 0.03830 0.07296 0.65756 0.25542 2.83559 0.02493 0.05160 0.63504 0.21770 0.02492 0.05159 0.63503 0.21768 2.98350 0.01766 0.03906 0.61086 0.19134 0.01765 0.03905 0.61086 0.19132 3.13913 0.01225 0.02906 0.58120 0.16676 0.01225 0.02906 0.58119 0.16674 3.30288 0.00832 0.02125 0.54688 0.14405 0.00831 0.02124 0.54688 0.14403 3.47518 0.00552 0.01524 0.50887 0.12327 0.00552 0.01524 0.50887 0.12325 3.65646 0.00358 0.01073 0.46819 0.10445 0.00358 0.01072 0.46819 0.10444 3.84719 0.00226 0.00739 0.42588 0.08761 0.00226 0.00739 0.42588 0.08760 3.97984 0.00164 0.00570 0.39727 0.07746 0.00164 0.00570 0.39726 0.07746 4.18745 0.00099 0.00379 0.35442 0.06381 0.00099 0.00379 0.35442 0.06381 4.33183 0.00070 0.00285 0.32627 0.05572 0.00070 0.00285 0.32627 0.05572 4.55779 0.00040 0.00182 0.28523 0.04502 0.00040 0.00182 0.28523 0.04501 4.71495 0.00027 0.00133 0.25893 0.03878 0.00027 0.00133 0.25893 0.03877 4.87752 0.00018 0.00097 0.23367 0.03321 0.00018 0.00096 0.23367 0.03320 5.04570 0.00012 0.00069 0.20960 0.02826 0.00012 0.00069 0.20960 0.02826 5.21967 0.00008 0.00049 0.18681 0.02390 0.00008 0.00049 0.18682 0.02390 5.39965 0.00005 0.00034 0.16542 0.02008 0.00005 0.00034 0.16542 0.02008 5.58583 0.00003 0.00023 0.14549 0.01675 0.00003 0.00023 0.14549 0.01675 5.68131 0.00003 0.00019 0.13608 0.01526 0.00003 0.00019 0.13608 0.01526 5.87720 0.00002 0.00013 0.11842 0.01259 0.00002 0.00013 0.11842 0.01259 6.07985 0.00001 0.00009 0.10229 0.01031 0.00001 0.00009 0.10229 0.01031 6.18378 0.00001 0.00007 0.09480 0.00930 0.00001 0.00007 0.09480 0.00930 6.39699 0.00000 0.00005 0.08096 0.00753 0.00000 0.00005 0.08096 0.00753 6.61756 0.00000 0.00003 0.06859 0.00604 0.00000 0.00003 0.06859 0.00604 6.73068 0.00000 0.00002 0.06294 0.00539 0.00000 0.00002 0.06294 0.00539 6.96276 0.00000 0.00001 0.05268 0.00427 0.00000 0.00001 0.05268 0.00427 7.08178 0.00000 0.00001 0.04804 0.00379 0.00000 0.00001 0.04804 0.00379 7.20283 0.00000 0.00001 0.04372 0.00335 0.00000 0.00001 0.04372 0.00335 7.45118 0.00000 0.00001 0.03596 0.00260 0.00000 0.00001 0.03596 0.00260 7.57855 0.00000 0.00000 0.03251 0.00229 0.00000 0.00000 0.03251 0.00229 7.70810 0.00000 0.00000 0.02933 0.00200 0.00000 0.00000 0.02933 0.00200 7.97387 0.00000 0.00000 0.02370 0.00153 0.00000 0.00000 0.02370 0.00153 8.11018 0.00000 0.00000 0.02123 0.00133 0.00000 0.00000 0.02123 0.00133 8.24881 0.00000 0.00000 0.01897 0.00115 0.00000 0.00000 0.01897 0.00115 8.38982 0.00000 0.00000 0.01691 0.00100 0.00000 0.00000 0.01691 0.00100 8.67910 0.00000 0.00000 0.01334 0.00074 0.00000 0.00000 0.01334 0.00074 8.82745 0.00000 0.00000 0.01181 0.00064 0.00000 0.00000 0.01181 0.00064 8.97835 0.00000 0.00000 0.01042 0.00054 0.00000 0.00000 0.01042 0.00054 9.13182 0.00000 0.00000 0.00918 0.00046 0.00000 0.00000 0.00918 0.00046 9.28792 0.00000 0.00000 0.00806 0.00039 0.00000 0.00000 0.00806 0.00039 chart: valence all-electron and pseudo wavefunctions 0.0848 2 9 1!84 7 0.2552 1 2 9 !A 3 4 7 0.4257 9 3 ! A 18 2 4 7 0.5961 93 ! A 8 4 2 1 7 0.7665 39 ! A 8 4 2 7 1 0.9369 3 9 ! A 84 721 1.1074 !39 A 4 712 1.2778 ! 3 1 82 1.4482 ! 3 1 2 4 1.6187 ! 1 23 4 1.7891 ! 1 2 43 1.9595 ! 1 2 4 3 2.1299 ! 1 2 4 3 2.3004 ! 1 2 4 3 2.4708 ! 1 2 4 3 2.6412 ! 1 2 4 3 2.8117 !1 2 4 3 2.9821 !12 4 3 3.1525 !1 4 3 3.3229 !2 4 3 3.4934 !2 4 3 3.6638 !2 4 3 3.8342 ! 4 3 4.0047 ! 4 3 4.1751 ! 4 3 4.3455 ! 4 3 4.5159 ! 4 3 4.6864 ! 4 3 4.8568 ! 4 3 5.0272 !4 3 5.1976 !4 3 5.3681 !4 3 5.5385 !4 3 5.7089 !4 3 5.8794 !4 3 6.0498 !4 3 6.2202 ! 3 6.3906 ! 3 6.5611 ! 3 6.7315 ! 3 6.9019 ! 3 7.0724 ! 3 7.2428 ! 3 7.4132 ! 3 7.5836 ! 3 7.7541 !3 7.9245 !3 8.0949 !3 8.2654 !3 8.4358 !3 8.6062 !3 8.7766 !3 8.9471 !3 9.1175 ! 9.2879 ! i i i i i i i i i i i -0.6000 -0.2000 0.2000 0.6000 1.000 1.400 -0.4000 -0.2384E-07 0.4000 0.8000 1.200 subroutine fanal: fourier transform pseudo wavefunctions q * fourier transform of wfns wavevector 300 310 400 320 0.00000 0.00000 0.00000 0.00000 0.00000 0.20000 0.27116 0.02888 -1.22220 0.01159 0.40000 0.52057 0.10964 -1.64519 0.07785 0.60000 0.73012 0.22655 -1.29400 0.20215 0.80000 0.88789 0.35910 -0.65734 0.34829 1.00000 0.98915 0.48738 -0.09755 0.47947 1.20000 1.03570 0.59614 0.26996 0.57688 1.40000 1.03423 0.67635 0.46316 0.63728 1.60000 0.99421 0.72482 0.53505 0.66519 1.80000 0.92608 0.74276 0.53332 0.66741 2.00000 0.83979 0.73415 0.49191 0.65051 2.20000 0.74396 0.70423 0.43273 0.61998 2.40000 0.64549 0.65851 0.36895 0.58011 2.60000 0.54953 0.60218 0.30777 0.53421 2.80000 0.45964 0.53971 0.25254 0.48477 3.00000 0.37803 0.47481 0.20439 0.43371 3.20000 0.30582 0.41037 0.16327 0.38256 3.40000 0.24337 0.34858 0.12867 0.33253 3.60000 0.19046 0.29100 0.09991 0.28465 3.80000 0.14648 0.23863 0.07634 0.23972 4.00000 0.11060 0.19205 0.05731 0.19835 4.20000 0.08187 0.15149 0.04221 0.16101 4.40000 0.05929 0.11690 0.03044 0.12794 4.60000 0.04192 0.08800 0.02147 0.09926 4.80000 0.02883 0.06439 0.01476 0.07490 5.00000 0.01920 0.04556 0.00988 0.05470 5.20000 0.01232 0.03092 0.00641 0.03838 5.40000 0.00755 0.01990 0.00403 0.02558 5.60000 0.00437 0.01189 0.00244 0.01588 5.80000 0.00236 0.00633 0.00143 0.00884 6.00000 0.00117 0.00271 0.00081 0.00401 6.20000 0.00052 0.00055 0.00046 0.00095 6.40000 0.00023 -0.00053 0.00028 -0.00076 6.60000 0.00013 -0.00090 0.00019 -0.00149 6.80000 0.00014 -0.00081 0.00015 -0.00156 7.00000 0.00017 -0.00048 0.00013 -0.00124 7.20000 0.00020 -0.00007 0.00011 -0.00075 7.40000 0.00021 0.00031 0.00008 -0.00023 7.60000 0.00019 0.00060 0.00005 0.00021 7.80000 0.00014 0.00078 0.00002 0.00050 8.00000 0.00008 0.00082 -0.00002 0.00062 8.20000 0.00001 0.00075 -0.00005 0.00059 8.40000 -0.00006 0.00060 -0.00007 0.00043 8.60000 -0.00011 0.00040 -0.00009 0.00018 8.80000 -0.00014 0.00018 -0.00009 -0.00012 9.00000 -0.00015 -0.00004 -0.00009 -0.00042 9.20000 -0.00015 -0.00022 -0.00007 -0.00068 9.40000 -0.00012 -0.00034 -0.00005 -0.00087 9.60000 -0.00008 -0.00041 -0.00003 -0.00098 9.80000 -0.00004 -0.00042 0.00000 -0.00100 10.00000 0.00001 -0.00037 0.00002 -0.00094 10.20000 0.00006 -0.00027 0.00005 -0.00080 10.40000 0.00010 -0.00015 0.00006 -0.00061 10.60000 0.00012 -0.00000 0.00007 -0.00038 10.80000 0.00014 0.00014 0.00008 -0.00015 11.00000 0.00015 0.00027 0.00007 0.00007 11.20000 0.00014 0.00038 0.00008 0.00026 11.40000 0.00012 0.00045 0.00004 0.00040 11.60000 0.00009 0.00048 0.00007 0.00049 11.80000 0.00006 0.00048 -0.00000 0.00053 12.00000 0.00003 0.00044 0.00004 0.00051 12.20000 -0.00001 0.00036 -0.00005 0.00045 12.40000 -0.00004 0.00027 0.00002 0.00035 12.60000 -0.00006 0.00016 -0.00008 0.00023 12.80000 -0.00008 0.00005 -0.00000 0.00011 13.00000 -0.00009 -0.00006 -0.00007 -0.00001 13.20000 -0.00009 -0.00016 -0.00005 -0.00012 13.40000 -0.00008 -0.00023 0.00002 -0.00020 13.60000 -0.00007 -0.00028 -0.00016 -0.00025 13.80000 -0.00005 -0.00030 0.00016 -0.00027 14.00000 -0.00003 -0.00030 -0.00023 -0.00027 14.20000 -0.00001 -0.00028 0.00019 -0.00023 14.40000 0.00001 -0.00023 -0.00007 -0.00019 14.60000 0.00002 -0.00017 -0.00010 -0.00012 14.80000 0.00004 -0.00010 0.00034 -0.00004 15.00000 0.00004 -0.00003 -0.00043 0.00000 chart: q * fourier transform of wfns 0.0000 ! 0.2000 3 !2 1 0.4000 3 ! 42 1 0.6000 3 ! 42 1 0.8000 3 ! 42 1 1.0000 3 ! 42 1 1.2000 ! 3 42 1 1.4000 ! 3 4 2 1 1.6000 ! 3 4 2 1 1.8000 ! 3 4 2 1 2.0000 ! 3 4 2 1 2.2000 ! 3 4 21 2.4000 ! 3 4 12 2.6000 ! 3 41 2 2.8000 ! 3 1 2 3.0000 ! 3 1 42 3.2000 ! 3 1 42 3.4000 ! 3 1 2 3.6000 ! 3 1 2 3.8000 ! 3 1 2 4.0000 ! 31 2 4.2000 ! 31 2 4.4000 ! 31 2 4.6000 !31 2 4.8000 !1 2 5.0000 !12 5.2000 !12 5.4000 !1 5.6000 !1 5.8000 !2 6.0000 !4 6.2000 ! 6.4000 ! 6.6000 ! 6.8000 ! 7.0000 ! 7.2000 ! 7.4000 ! 7.6000 ! 7.8000 ! 8.0000 ! 8.2000 ! 8.4000 ! 8.6000 ! 8.8000 ! 9.0000 ! 9.2000 ! 9.4000 ! 9.6000 ! 9.8000 ! 10.0000 ! 10.2000 ! 10.4000 ! 10.6000 ! 10.8000 ! 11.0000 ! 11.2000 ! 11.4000 ! 11.6000 ! 11.8000 ! 12.0000 ! 12.2000 ! 12.4000 ! 12.6000 ! 12.8000 ! 13.0000 ! 13.2000 ! 13.4000 ! 13.6000 ! 13.8000 ! 14.0000 ! 14.2000 ! 14.4000 ! 14.6000 ! 14.8000 ! 15.0000 ! i i i i i i i i i i i -1.645 -1.109 -0.5728 -0.3665E-01 0.4995 1.036 -1.377 -0.8409 -0.3047 0.2314 0.7676 leaving fanal calling lderiv: log derivatives of pseudopotential subroutine lderiv: pass 2 logarithmic derivatives e l=0 l=1 l=2 l=0 l=1 l=2 -6.000 0.24082E+01 0.19685E+01 0.22941E+01 0.24077E+01 0.19684E+01 0.22966E+01 -5.900 0.23232E+01 0.19329E+01 0.22717E+01 0.23227E+01 0.19328E+01 0.22743E+01 -5.800 0.22547E+01 0.18953E+01 0.22491E+01 0.22542E+01 0.18952E+01 0.22517E+01 -5.700 0.21966E+01 0.18552E+01 0.22262E+01 0.21961E+01 0.18551E+01 0.22288E+01 -5.600 0.21455E+01 0.18120E+01 0.22031E+01 0.21449E+01 0.18119E+01 0.22057E+01 -5.500 0.20991E+01 0.17651E+01 0.21797E+01 0.20986E+01 0.17651E+01 0.21822E+01 -5.400 0.20563E+01 0.17135E+01 0.21560E+01 0.20558E+01 0.17134E+01 0.21585E+01 -5.300 0.20159E+01 0.16555E+01 0.21320E+01 0.20154E+01 0.16554E+01 0.21345E+01 -5.200 0.19775E+01 0.15892E+01 0.21076E+01 0.19770E+01 0.15891E+01 0.21102E+01 -5.100 0.19404E+01 0.15111E+01 0.20830E+01 0.19399E+01 0.15110E+01 0.20855E+01 -5.000 0.19044E+01 0.14158E+01 0.20579E+01 0.19039E+01 0.14158E+01 0.20605E+01 -4.900 0.18692E+01 0.12941E+01 0.20326E+01 0.18687E+01 0.12940E+01 0.20351E+01 -4.800 0.18346E+01 0.11279E+01 0.20068E+01 0.18341E+01 0.11279E+01 0.20093E+01 -4.700 0.18004E+01 0.87842E+00 0.19806E+01 0.17999E+01 0.87842E+00 0.19831E+01 -4.600 0.17665E+01 0.44177E+00 0.19540E+01 0.17660E+01 0.44180E+00 0.19565E+01 -4.500 0.17327E+01 -0.58194E+00 0.19270E+01 0.17322E+01 -0.58188E+00 0.19295E+01 -4.400 0.16991E+01 -0.65735E+01 0.18995E+01 0.16986E+01 -0.65755E+01 0.19019E+01 -4.300 0.16654E+01 0.73803E+01 0.18714E+01 0.16649E+01 0.73770E+01 0.18739E+01 -4.200 0.16317E+01 0.38388E+01 0.18429E+01 0.16312E+01 0.38379E+01 0.18453E+01 -4.100 0.15978E+01 0.30027E+01 0.18137E+01 0.15973E+01 0.30021E+01 0.18161E+01 -4.000 0.15637E+01 0.26160E+01 0.17840E+01 0.15633E+01 0.26155E+01 0.17863E+01 -3.900 0.15295E+01 0.23853E+01 0.17535E+01 0.15290E+01 0.23849E+01 0.17559E+01 -3.800 0.14949E+01 0.22268E+01 0.17224E+01 0.14944E+01 0.22264E+01 0.17247E+01 -3.700 0.14600E+01 0.21075E+01 0.16905E+01 0.14595E+01 0.21071E+01 0.16928E+01 -3.600 0.14248E+01 0.20117E+01 0.16577E+01 0.14243E+01 0.20114E+01 0.16600E+01 -3.500 0.13891E+01 0.19312E+01 0.16241E+01 0.13886E+01 0.19309E+01 0.16263E+01 -3.400 0.13530E+01 0.18609E+01 0.15894E+01 0.13526E+01 0.18606E+01 0.15916E+01 -3.300 0.13164E+01 0.17980E+01 0.15536E+01 0.13160E+01 0.17977E+01 0.15557E+01 -3.200 0.12793E+01 0.17403E+01 0.15166E+01 0.12789E+01 0.17400E+01 0.15187E+01 -3.100 0.12416E+01 0.16864E+01 0.14783E+01 0.12412E+01 0.16861E+01 0.14803E+01 -3.000 0.12033E+01 0.16355E+01 0.14384E+01 0.12030E+01 0.16352E+01 0.14404E+01 -2.900 0.11644E+01 0.15868E+01 0.13968E+01 0.11641E+01 0.15865E+01 0.13987E+01 -2.800 0.11248E+01 0.15397E+01 0.13532E+01 0.11245E+01 0.15395E+01 0.13551E+01 -2.700 0.10845E+01 0.14939E+01 0.13074E+01 0.10842E+01 0.14937E+01 0.13092E+01 -2.600 0.10434E+01 0.14491E+01 0.12590E+01 0.10431E+01 0.14488E+01 0.12607E+01 -2.500 0.10015E+01 0.14048E+01 0.12076E+01 0.10012E+01 0.14046E+01 0.12092E+01 -2.400 0.95868E+00 0.13611E+01 0.11525E+01 0.95839E+00 0.13608E+01 0.11541E+01 -2.300 0.91496E+00 0.13176E+01 0.10932E+01 0.91469E+00 0.13173E+01 0.10947E+01 -2.200 0.87026E+00 0.12743E+01 0.10286E+01 0.87001E+00 0.12740E+01 0.10300E+01 -2.100 0.82451E+00 0.12309E+01 0.95752E+00 0.82428E+00 0.12306E+01 0.95881E+00 -2.000 0.77765E+00 0.11874E+01 0.87824E+00 0.77745E+00 0.11872E+01 0.87941E+00 -1.900 0.72962E+00 0.11437E+01 0.78837E+00 0.72944E+00 0.11435E+01 0.78943E+00 -1.800 0.68033E+00 0.10997E+01 0.68446E+00 0.68018E+00 0.10994E+01 0.68538E+00 -1.700 0.62971E+00 0.10553E+01 0.56128E+00 0.62958E+00 0.10550E+01 0.56206E+00 -1.600 0.57767E+00 0.10103E+01 0.41061E+00 0.57756E+00 0.10101E+01 0.41123E+00 -1.500 0.52411E+00 0.96487E+00 0.21858E+00 0.52402E+00 0.96462E+00 0.21902E+00 -1.400 0.46893E+00 0.91874E+00 -0.40038E-01 0.46887E+00 0.91850E+00 -0.39789E-01 -1.300 0.41202E+00 0.87189E+00 -0.41653E+00 0.41198E+00 0.87166E+00 -0.41646E+00 -1.200 0.35325E+00 0.82425E+00 -0.10337E+01 0.35323E+00 0.82403E+00 -0.10337E+01 -1.100 0.29250E+00 0.77574E+00 -0.22775E+01 0.29249E+00 0.77552E+00 -0.22767E+01 -1.000 0.22960E+00 0.72627E+00 -0.63124E+01 0.22961E+00 0.72606E+00 -0.63015E+01 -0.900 0.16441E+00 0.67577E+00 0.50115E+02 0.16442E+00 0.67557E+00 0.51054E+02 -0.800 0.96733E-01 0.62415E+00 0.68173E+01 0.96748E-01 0.62396E+00 0.68377E+01 -0.700 0.26376E-01 0.57133E+00 0.40966E+01 0.26383E-01 0.57114E+00 0.41048E+01 -0.600 -0.46884E-01 0.51720E+00 0.30898E+01 -0.46897E-01 0.51703E+00 0.30948E+01 -0.500 -0.12329E+00 0.46167E+00 0.25521E+01 -0.12334E+00 0.46151E+00 0.25557E+01 -0.400 -0.20313E+00 0.40464E+00 0.22089E+01 -0.20323E+00 0.40449E+00 0.22117E+01 -0.300 -0.28671E+00 0.34599E+00 0.19647E+01 -0.28688E+00 0.34585E+00 0.19669E+01 -0.200 -0.37437E+00 0.28559E+00 0.17775E+01 -0.37464E+00 0.28547E+00 0.17793E+01 -0.100 -0.46652E+00 0.22332E+00 0.16259E+01 -0.46692E+00 0.22321E+00 0.16274E+01 0.000 -0.56360E+00 0.15902E+00 0.14980E+01 -0.56418E+00 0.15893E+00 0.14992E+01 0.100 -0.66613E+00 0.92538E-01 0.13864E+01 -0.66693E+00 0.92465E-01 0.13874E+01 0.200 -0.77470E+00 0.23704E-01 0.12865E+01 -0.77578E+00 0.23648E-01 0.12872E+01 0.300 -0.88997E+00 -0.47676E-01 0.11950E+01 -0.89143E+00 -0.47715E-01 0.11957E+01 0.400 -0.10127E+01 -0.12181E+00 0.11099E+01 -0.10147E+01 -0.12183E+00 0.11104E+01 0.500 -0.11439E+01 -0.19894E+00 0.10294E+01 -0.11464E+01 -0.19894E+00 0.10298E+01 0.600 -0.12846E+01 -0.27932E+00 0.95245E+00 -0.12878E+01 -0.27930E+00 0.95269E+00 0.700 -0.14360E+01 -0.36324E+00 0.87802E+00 -0.14402E+01 -0.36320E+00 0.87817E+00 0.800 -0.15996E+01 -0.45102E+00 0.80541E+00 -0.16050E+01 -0.45096E+00 0.80551E+00 0.900 -0.17772E+01 -0.54303E+00 0.73405E+00 -0.17841E+01 -0.54295E+00 0.73410E+00 1.000 -0.19710E+01 -0.63968E+00 0.66343E+00 -0.19798E+01 -0.63959E+00 0.66348E+00 1.100 -0.21837E+01 -0.74144E+00 0.59316E+00 -0.21949E+01 -0.74133E+00 0.59323E+00 1.200 -0.24183E+01 -0.84883E+00 0.52286E+00 -0.24327E+01 -0.84872E+00 0.52300E+00 1.300 -0.26791E+01 -0.96247E+00 0.45222E+00 -0.26975E+01 -0.96235E+00 0.45247E+00 1.400 -0.29711E+01 -0.10831E+01 0.38095E+00 -0.29947E+01 -0.10829E+01 0.38135E+00 1.500 -0.33007E+01 -0.12114E+01 0.30877E+00 -0.33313E+01 -0.12113E+01 0.30939E+00 1.600 -0.36766E+01 -0.13484E+01 0.23542E+00 -0.37164E+01 -0.13483E+01 0.23633E+00 1.700 -0.41099E+01 -0.14953E+01 0.16064E+00 -0.41620E+01 -0.14952E+01 0.16192E+00 1.800 -0.46158E+01 -0.16532E+01 0.84168E-01 -0.46850E+01 -0.16531E+01 0.85915E-01 1.900 -0.52156E+01 -0.18237E+01 0.57501E-02 -0.53085E+01 -0.18237E+01 0.80772E-02 2.000 -0.59395E+01 -0.20086E+01 -0.74888E-01 -0.60665E+01 -0.20088E+01 -0.71849E-01 chart: log derivatives -6.0000 ! 2 31 -5.9000 ! 2 31 -5.8000 ! 2 1 -5.7000 ! 2 13 -5.6000 ! 2 13 -5.5000 ! 2 13 -5.4000 ! 2 13 -5.3000 ! 2 1 3 -5.2000 ! 2 13 -5.1000 ! 2 1 3 -5.0000 ! 2 1 3 -4.9000 ! 2 1 3 -4.8000 ! 2 1 3 -4.7000 ! 2 41 3 -4.6000 ! 2 1 3 -4.5000 2 ! 1 3 -4.4000 ! 1 3 -4.3000 ! 1 3 -4.2000 ! 1 3 2 -4.1000 ! 1 3 2 -4.0000 ! 1 3 2 -3.9000 ! 1 3 2 -3.8000 ! 1 3 2 -3.7000 ! 1 3 2 -3.6000 ! 1 3 2 -3.5000 ! 1 3 2 -3.4000 ! 1 3 2 -3.3000 ! 1 3 2 -3.2000 ! 1 3 2 -3.1000 ! 1 36 2 -3.0000 ! 1 3 2 -2.9000 ! 1 3 2 -2.8000 ! 1 3 2 -2.7000 ! 1 3 2 -2.6000 ! 1 3 2 -2.5000 ! 1 3 2 -2.4000 ! 1 3 2 -2.3000 ! 1 3 2 -2.2000 ! 1 3 2 -2.1000 ! 1 3 2 -2.0000 ! 13 2 -1.9000 ! 13 2 -1.8000 ! 1 2 -1.7000 ! 31 2 -1.6000 ! 3 1 2 -1.5000 ! 3 1 2 -1.4000 3! 1 2 -1.3000 3 ! 1 2 -1.2000 3 ! 1 2 -1.1000 3 ! 1 2 -1.0000 ! 1 2 -0.9000 ! 1 2 -0.8000 !1 2 -0.7000 ! 2 -0.6000 1! 2 3 -0.5000 1 ! 2 3 -0.4000 1 ! 2 3 -0.3000 1 ! 2 3 -0.2000 1 ! 2 3 -0.1000 1 ! 2 3 0.0000 1 ! 2 3 0.1000 1 !2 3 0.2000 1 ! 3 0.3000 1 2! 3 0.4000 1 2 ! 3 0.5000 1 2 ! 3 0.6000 1 2 ! 3 0.7000 1 2 ! 3 0.8000 1 2 ! 3 0.9000 1 2 ! 3 1.0000 1 2 ! 3 1.1000 1 2 ! 3 1.2000 1 2 ! 3 1.3000 41 2 ! 3 1.4000 1 2 ! 3 1.5000 41 2 ! 3 1.6000 1 2 ! 3 1.7000 2 ! 3 1.8000 2 !3 1.9000 2 ! 2.0000 2 3! i i i i i i i i i i i -4.000 -2.400 -0.8000 0.8000 2.400 4.000 -3.200 -1.600 0.000 1.600 3.200 leaving lderiv eigenvalues of nonlocal potential l= 0 0.388817 6.621075 l= 1 -2.873095 5.249000 l= 2 -1.741336 3.535111 ------------------------------------------------- eigensolution in bessel basis with cutoff 30.00 ------------------------------------------------- ecut= 30.0 rmax= 10.0 nbt= 1501 nsw(l=0)= 18 nsw(l=1)= 17 nsw(l=2)= 17 eigenvalues of local potential l= 0 -9.497662 -1.318590 l= 1 -2.446042 -0.444594 l= 2 -0.352395 -0.007440 eigenvalues of US hamiltonian l= 0 -6.571213 -0.909846 -0.205455 0.333180 l= 1 -4.453070 -0.565539 -0.065832 0.506103 l= 2 -1.228034 -0.176374 0.230492 0.861964 ------------------------------------------------- eigensolution in bessel basis with cutoff 35.00 ------------------------------------------------- ecut= 35.0 rmax= 10.0 nbt= 1501 nsw(l=0)= 19 nsw(l=1)= 19 nsw(l=2)= 18 eigenvalues of local potential l= 0 -9.508924 -1.321648 l= 1 -2.456059 -0.444807 l= 2 -0.352402 -0.007689 eigenvalues of US hamiltonian l= 0 -6.571226 -0.909851 -0.205458 0.333172 l= 1 -4.453359 -0.565545 -0.065837 0.506088 l= 2 -1.228196 -0.176377 0.230485 0.861944 ------------------------------------------------- eigensolution in bessel basis with cutoff 40.00 ------------------------------------------------- ecut= 40.0 rmax= 10.0 nbt= 1501 nsw(l=0)= 21 nsw(l=1)= 20 nsw(l=2)= 20 eigenvalues of local potential l= 0 -9.516767 -1.323696 l= 1 -2.459670 -0.444819 l= 2 -0.352403 -0.007839 eigenvalues of US hamiltonian l= 0 -6.571227 -0.909853 -0.205460 0.333168 l= 1 -4.453363 -0.565552 -0.065839 0.506086 l= 2 -1.228214 -0.176380 0.230480 0.861941 ------------------------------------------------- eigensolution in bessel basis with cutoff 45.00 ------------------------------------------------- ecut= 45.0 rmax= 10.0 nbt= 1501 nsw(l=0)= 22 nsw(l=1)= 21 nsw(l=2)= 21 eigenvalues of local potential l= 0 -9.517819 -1.323939 l= 1 -2.462243 -0.444821 l= 2 -0.352403 -0.007854 eigenvalues of US hamiltonian l= 0 -6.571227 -0.909853 -0.205460 0.333168 l= 1 -4.453371 -0.565558 -0.065842 0.506085 l= 2 -1.228233 -0.176382 0.230477 0.861938 ------------------------------------------------- eigensolution in bessel basis with cutoff 50.00 ------------------------------------------------- ecut= 50.0 rmax= 10.0 nbt= 1501 nsw(l=0)= 23 nsw(l=1)= 23 nsw(l=2)= 22 eigenvalues of local potential l= 0 -9.518262 -1.324029 l= 1 -2.465145 -0.444822 l= 2 -0.352404 -0.007858 eigenvalues of US hamiltonian l= 0 -6.571228 -0.909853 -0.205460 0.333167 l= 1 -4.453373 -0.565561 -0.065842 0.506085 l= 2 -1.228238 -0.176383 0.230477 0.861937