======================================================================== pseudopotential program version 7.3.6 date: 12 - 2 - 2006 ======================================================================== ifae = 0 ifpsp = 2 ifprt = 1 ifplw = 1 ilogd = 3 rlogd= 2.00100 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 = 12.00000 besrmax = 10.00 besemin = 30.00 besemax = 40.00 besde= 5.00 keyps = 3 ifpcor = 0 rinner = 1.00000 rpcor = 0.00000 nbeta = 6 rcloc = 1.800 rc for s, p, d, f = 1.80000 1.80000 1.80000 ib, lll, eee, iptype = 1 0 -5.530 2 ib, lll, eee, iptype = 2 0 -0.890 2 ib, lll, eee, iptype = 3 1 -3.787 2 ib, lll, eee, iptype = 4 1 1.000 2 ib, lll, eee, iptype = 5 2 -1.185 2 ib, lll, eee, iptype = 6 2 0.300 2 npf = 5 ptryc = 10.00000 lloc = 3 eloc = 0.00000 iploctype= 1 ifqopt = 2 nqf = 5 qtryc = 10.00000 nfix = 0 value of mesh generated in rinit is 851 rlogd = 2.00100 generated klogd = 579 with r(klogd) = 2.02488 logarimic radial mesh values: index r rab 1 0.00000000 0.00000191 2 0.00000193 0.00000194 3 0.00000388 0.00000198 4 0.00000588 0.00000201 5 0.00000790 0.00000204 6 0.00000996 0.00000208 7 0.00001206 0.00000211 8 0.00001419 0.00000215 9 0.00001636 0.00000219 10 0.00001857 0.00000222 . . . . . . . . . 841 171.78522872 2.91161596 842 174.72165939 2.96138597 843 177.70828424 3.01200673 844 180.74596127 3.06349278 845 183.83556315 3.11585891 846 186.97797747 3.16912017 847 190.17410697 3.22329186 848 193.42486984 3.27838953 849 196.73119997 3.33442903 850 200.09404720 3.39142644 851 203.51437761 3.44939814 subroutine setnuc - nuclear core radius = 0.71524E-04 irel = 2 so all electron calculations use koelling-harmon equations subroutine rsae: construct charge density leaving rsae the system has converged with delta= 0.5427054D-09 the eigenvalues are orbital occupation energy 100 2.00 -357.88581 200 2.00 -40.39584 210 6.00 -33.66668 300 2.00 -5.53032 310 6.00 -3.78675 400 2.00 -0.89044 320 1.00 -1.18524 etot= -1702.68625 ryd ; -23165.04636 ev ebsr,ehar,emvxc= -1035.31068 692.99920 25.62364 subroutine prwf: writing wavefunctions to unit iplot subroutine lderiv: pass 1 leaving lderiv ----------------------------------------------- begin subroutine scpgef ----------------------------------------------- rcmax, rbeta, rlogd = 1.80000 2.24165 2.00100 kkbeta,klogd = 585 579 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 0.0081 -0.10647990 0.00000000 0.00000000 0.0403 -0.52921262 0.00000084 0.00000084 0.0729 -0.95710956 0.00000901 0.00000901 0.1060 -1.38599907 0.00003994 0.00003994 0.1390 -1.81050824 0.00011761 0.00011761 0.1704 -2.20791100 0.00026361 0.00026361 0.2019 -2.59992831 0.00051510 0.00051510 0.2352 -3.00556343 0.00093858 0.00093858 0.2693 -3.41121314 0.00159499 0.00159499 0.2982 -3.74420607 0.00236820 0.00236819 0.3301 -4.10173653 0.00350720 0.00350719 0.3655 -4.48274229 0.00517788 0.00517787 0.3978 -4.81655480 0.00714357 0.00714355 0.4330 -5.16287461 0.00982564 0.00982562 0.4634 -5.44680199 0.01264813 0.01264810 0.4959 -5.73446470 0.01624014 0.01624011 0.5307 -6.02304245 0.02079298 0.02079294 0.5583 -6.23799655 0.02497540 0.02497535 0.5875 -6.44975221 0.02994082 0.02994076 0.6287 -6.72358776 0.03800407 0.03800399 0.6615 -6.91954694 0.04532451 0.04532442 0.6843 -7.04423936 0.05090199 0.05090189 0.7200 -7.22019134 0.06044754 0.06044742 0.7576 -7.38000755 0.07158170 0.07158156 0.7837 -7.47590328 0.07998969 0.07998953 0.8246 -7.60108434 0.09424304 0.09424285 0.8530 -7.67045604 0.10493947 0.10493926 0.8824 -7.72721207 0.11667403 0.11667380 0.9129 -7.77017825 0.12951974 0.12951948 0.9443 -7.79818157 0.14355115 0.14355086 0.9769 -7.81006862 0.15884412 0.15884381 1.0106 -7.80472778 0.17547573 0.17547538 1.0454 -7.78111548 0.19352424 0.19352386 1.0815 -7.73828723 0.21306937 0.21306895 1.1188 -7.67543394 0.23419276 0.23419230 1.1379 -7.63629241 0.24537255 0.24537206 1.1772 -7.54228707 0.26902281 0.26902227 1.2177 -7.42712343 0.29447043 0.29446984 1.2386 -7.36160861 0.30789851 0.30789790 1.2813 -7.21492209 0.33622855 0.33622788 1.3032 -7.13391740 0.35115873 0.35115803 1.3481 -6.95724808 0.38262651 0.38262575 1.3712 -6.86196173 0.39919804 0.39919725 1.3946 -6.76236544 0.41635265 0.41635183 1.4427 -6.55151740 0.45249348 0.45249257 1.4673 -6.44104758 0.47152485 0.47152391 1.4924 -6.32784467 0.49122987 0.49122890 1.5439 -6.09558947 0.53277138 0.53277032 1.5703 -5.97793392 0.55466816 0.55466706 1.5971 -5.86035951 0.57735929 0.57735814 1.6244 -5.74383540 0.60088008 0.60087888 1.6522 -5.62946262 0.62526777 0.62526653 1.7092 -5.41232937 0.67680128 0.67679992 1.7384 -5.31257909 0.70402883 0.70402741 1.7681 -5.22104085 0.73228564 0.73228416 leaving psv chart: pseudized local potential 0.0494 1 ! 0.1487 1 ! 0.2480 1 ! 0.3473 1 ! 0.4466 1 ! 0.5459 1 ! 0.6452 1 ! 0.7445 1 ! 0.8438 1 ! 0.9431 1 ! 1.0424 1 ! 1.1417 1 ! 1.2410 1 ! 1.3403 1 ! 1.4396 1 ! 1.5390 1 ! 1.6383 1 ! 1.7376 1 ! 1.8369 1 ! 1.9362 1 ! 2.0355 1 ! 2.1348 1 ! 2.2341 1 ! 2.3334 1 ! 2.4327 1 ! 2.5320 1 ! 2.6313 1 ! 2.7306 1 ! 2.8299 1 ! 2.9292 1 ! 3.0285 1 ! 3.1278 1 ! 3.2272 1 ! 3.3265 1 ! 3.4258 1 ! 3.5251 1 ! 3.6244 1 ! 3.7237 1 ! 3.8230 1 ! 3.9223 1 ! 4.0216 1 ! 4.1209 1 ! 4.2202 1 ! 4.3195 1 ! 4.4188 1 ! 4.5181 1 ! 4.6174 1 ! 4.7167 1 ! 4.8161 1 ! 4.9154 1 ! 5.0147 1 ! 5.1140 1 ! 5.2133 1 ! 5.3126 1 ! 5.4119 1 ! i i i i i i i i i i i -7.798 -6.239 -4.679 -3.119 -1.560 0. -7.018 -5.459 -3.899 -2.339 -0.7798 ------------------------------------------- constructing ibeta = 1 ------------------------------------------- ibeta,lcur,ecur,ipsu 1 0 -5.5303 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 0.0064 0.09008417 0.00822736 0.03164503 0.0317 0.23311044 0.04102136 0.15754336 0.0575 0.17971164 0.07425095 0.28413865 0.0836 0.04559789 0.10762204 0.40947741 0.1078 -0.09313279 0.13841310 0.52280773 0.1344 -0.22793148 0.17186760 0.64260134 0.1592 -0.32348871 0.20270288 0.74916322 0.1855 -0.38811890 0.23478346 0.85525782 0.2088 -0.41513723 0.26283949 0.94333444 0.2352 -0.41490647 0.29378412 1.03453418 0.2604 -0.38909767 0.32268335 1.11321643 0.2882 -0.33745115 0.35378641 1.18982286 0.3137 -0.27427868 0.38134514 1.24968360 0.3358 -0.21102106 0.40440388 1.29319211 0.3655 -0.11744631 0.43436756 1.33952837 0.3911 -0.03262590 0.45911334 1.36788071 0.4115 0.03563134 0.47802446 1.38265465 0.4404 0.13108043 0.50354761 1.39177023 0.4634 0.20463820 0.52278487 1.38924342 0.4875 0.27861538 0.54196232 1.37740095 0.5130 0.35180154 0.56092845 1.35504934 0.5397 0.42295305 0.57950672 1.32100217 0.5679 0.49082315 0.59749330 1.27412773 0.5975 0.55419426 0.61465516 1.21341101 0.6181 0.59336859 0.62550921 1.16482718 0.6394 0.62970930 0.63579405 1.10954481 0.6728 0.67827000 0.64995025 1.01385641 0.6960 0.70630044 0.65839422 0.94156650 0.7200 0.73059990 0.66591858 0.86263287 0.7448 0.75099166 0.67241005 0.77733484 0.7705 0.76734068 0.67775043 0.68610347 0.7971 0.77955589 0.68181739 0.58954058 0.8246 0.78759181 0.68448557 0.48843661 0.8530 0.79144934 0.68562806 0.38378635 0.8676 0.79182416 0.68558748 0.33050118 0.8975 0.78951679 0.68420432 0.22287220 0.9285 0.78323351 0.68098361 0.11514377 0.9443 0.77864839 0.67864759 0.06178578 0.9769 0.76670821 0.67245587 -0.04271688 0.9936 0.75940698 0.66857507 -0.09334584 1.0279 0.74229301 0.65918784 -0.18999506 1.0454 0.73254649 0.65366252 -0.23544641 1.0815 0.71085299 0.64091151 -0.31914606 1.1000 0.69898205 0.63367581 -0.35680861 1.1188 0.68648118 0.62586302 -0.39129436 1.1574 0.65975481 0.60850771 -0.44962812 1.1772 0.64561399 0.59897174 -0.47295694 1.1973 0.63101229 0.58887215 -0.49207970 1.2386 0.60060137 0.56702442 -0.51692325 1.2597 0.58488018 0.55530494 -0.52233740 1.2813 0.56887384 0.54307944 -0.52294404 1.3032 0.55262609 0.53037039 -0.51870211 1.3255 0.53618030 0.51720366 -0.50962676 1.3481 0.51957928 0.50360869 -0.49579573 1.3946 0.48607909 0.47526941 -0.45452779 1.4184 0.46926150 0.46060161 -0.42761426 1.4427 0.45245156 0.44565837 -0.39700242 1.4673 0.43568725 0.43048622 -0.36316928 1.4924 0.41900527 0.41513459 -0.32668460 1.5179 0.40244083 0.39965545 -0.28821248 1.5439 0.38602764 0.38410287 -0.24851139 1.5703 0.36979779 0.36853243 -0.20843204 1.5971 0.35378165 0.35300056 -0.16891284 1.6244 0.33800783 0.33756368 -0.13097237 1.6244 0.33800783 0.33756368 -0.13097237 1.6522 0.32250309 0.32227722 -0.09569862 1.6804 0.30729232 0.30719455 -0.06423430 1.7092 0.29239847 0.29236563 -0.03775780 1.7384 0.27784253 0.27783557 -0.01745921 1.7681 0.26364352 0.26364303 -0.00451221 ------------------------------------------- constructing ibeta = 2 ------------------------------------------- ibeta,lcur,ecur,ipsu 2 0 -0.8904 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 0.0064 -0.05526128 -0.00519539 -0.03079783 0.0317 -0.14284213 -0.02589336 -0.15329797 0.0575 -0.10963585 -0.04682236 -0.27636255 0.0836 -0.02682865 -0.06775921 -0.39799458 0.1078 0.05858149 -0.08697157 -0.50769668 0.1344 0.14114353 -0.10769162 -0.62324798 0.1592 0.19905069 -0.12660899 -0.72555266 0.1855 0.23726128 -0.14606288 -0.82678738 0.2088 0.25198402 -0.16284722 -0.91018755 0.2352 0.24919893 -0.18106358 -0.99568944 0.2604 0.23041383 -0.19774414 -1.06845898 0.2882 0.19517398 -0.21527101 -1.13796264 0.3137 0.15309650 -0.23036358 -1.19079290 0.3358 0.11151422 -0.24262035 -1.22781115 0.3655 0.05071715 -0.25794852 -1.26476601 0.3911 -0.00373156 -0.27000032 -1.28444419 0.4115 -0.04707453 -0.27876970 -1.29194117 0.4404 -0.10687797 -0.28988054 -1.29021151 0.4634 -0.15219959 -0.29759592 -1.27861571 0.4875 -0.19694022 -0.30459939 -1.25683853 0.5130 -0.24015063 -0.31069990 -1.22363459 0.5397 -0.28084135 -0.31567922 -1.17777528 0.5679 -0.31800372 -0.31928973 -1.11810169 0.5975 -0.35063346 -0.32125268 -1.04359326 0.6181 -0.36938549 -0.32149365 -0.98527407 0.6394 -0.38541368 -0.32076432 -0.91984186 0.6728 -0.40378527 -0.31761540 -0.80821157 0.6960 -0.41190966 -0.31397879 -0.72487454 0.7200 -0.41649268 -0.30897062 -0.63462350 0.7448 -0.41735781 -0.30246347 -0.53781151 0.7705 -0.41436003 -0.29432546 -0.43496195 0.7971 -0.40738868 -0.28442136 -0.32678982 0.8246 -0.39636975 -0.27261395 -0.21422220 0.8530 -0.38126783 -0.25876581 -0.09841631 0.8676 -0.37218555 -0.25103397 -0.03972724 0.8975 -0.35098018 -0.23387197 0.07822860 0.9285 -0.32577926 -0.21434000 0.19544223 0.9443 -0.31171213 -0.20364792 0.25314445 0.9769 -0.28072990 -0.18034364 0.36535542 0.9936 -0.26385639 -0.16770731 0.41926897 1.0279 -0.22746664 -0.14041519 0.52113484 1.0454 -0.20800621 -0.12574340 0.56842737 1.0815 -0.16671058 -0.09432155 0.65403595 1.1000 -0.14494429 -0.07756684 0.69166667 1.1188 -0.12248167 -0.06011701 0.72539514 1.1574 -0.07562670 -0.02314981 0.77983228 1.1772 -0.05131837 -0.00364859 0.79991968 1.1973 -0.02648154 0.01651503 0.81487272 1.2386 0.02459261 0.05876071 0.82840634 1.2597 0.05073414 0.08079908 0.82659634 1.2813 0.07721286 0.10341205 0.81888498 1.3032 0.10397816 0.12656765 0.80520372 1.3255 0.13097861 0.15022956 0.78554887 1.3481 0.15816202 0.17435703 0.75998988 1.3946 0.21286634 0.22382317 0.69185432 1.4184 0.24028057 0.24905784 0.64985930 1.4427 0.26766472 0.27455021 0.60314009 1.4673 0.29496513 0.30023745 0.55225896 1.4924 0.32212830 0.32605277 0.49790042 1.5179 0.34910099 0.35192580 0.44087773 1.5439 0.37583039 0.37778302 0.38213812 1.5703 0.40226424 0.40354838 0.32276657 1.5971 0.42835099 0.42914400 0.26398782 1.6244 0.45403990 0.45449104 0.20716596 1.6244 0.45403990 0.45449104 0.20716596 1.6522 0.47928120 0.47951075 0.15380147 1.6804 0.50402620 0.50412562 0.10552484 1.7092 0.52822739 0.52826082 0.06408651 1.7384 0.55183859 0.55184569 0.03134238 1.7681 0.57481499 0.57481549 0.00923348 ------------------------------------------- constructing ibeta = 3 ------------------------------------------- ibeta,lcur,ecur,ipsu 3 1 -3.7868 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 0.0064 -0.00428759 0.00006574 0.00011642 0.0317 -0.07729825 0.00163520 0.00288639 0.0575 -0.19070606 0.00536357 0.00939553 0.0836 -0.30301077 0.01128889 0.01953347 0.1078 -0.38726305 0.01871589 0.03188115 0.1344 -0.44929156 0.02894976 0.04823667 0.1592 -0.47716472 0.04041700 0.06565071 0.1855 -0.47728615 0.05446912 0.08566467 0.2088 -0.45528195 0.06858137 0.10428205 0.2352 -0.40991943 0.08618504 0.12540139 0.2604 -0.35036220 0.10462963 0.14499405 0.2882 -0.27080111 0.12674461 0.16501613 0.3137 -0.18936954 0.14840419 0.18090042 0.3358 -0.11488660 0.16810348 0.19209191 0.3655 -0.01137280 0.19599131 0.20253114 0.3911 0.07840323 0.22112205 0.20639724 0.4115 0.14886079 0.24171487 0.20556097 0.4404 0.24559119 0.27159224 0.19777683 0.4634 0.31916340 0.29585479 0.18558340 0.4875 0.39261689 0.32171361 0.16662250 0.5130 0.46499659 0.34914300 0.13957514 0.5397 0.53531213 0.37807996 0.10302876 0.5679 0.60255723 0.40841561 0.05552243 0.5975 0.66573129 0.43998561 -0.00438336 0.6181 0.70510423 0.46160741 -0.05186861 0.6394 0.74196030 0.48359040 -0.10578846 0.6728 0.79196096 0.51701127 -0.19927441 0.6960 0.82142756 0.53940554 -0.27018884 0.7200 0.84755476 0.56171780 -0.34793886 0.7448 0.87016197 0.58377625 -0.43228861 0.7705 0.88909862 0.60538732 -0.52277640 0.7971 0.90424658 0.62633527 -0.61867191 0.8246 0.91552227 0.64638232 -0.71893250 0.8530 0.92287800 0.66526948 -0.82216096 0.8676 0.92508105 0.67419174 -0.87434515 0.8975 0.92654805 0.69081125 -0.97853965 0.9285 0.92413724 0.70554372 -1.08043420 0.9443 0.92150150 0.71210468 -1.12964109 0.9769 0.91343636 0.72341743 -1.22258671 0.9936 0.90804014 0.72808972 -1.26545709 1.0279 0.89461852 0.73527046 -1.34166560 1.0454 0.88663812 0.73770316 -1.37402417 1.0815 0.86826410 0.74007445 -1.42473468 1.1000 0.85792582 0.73994745 -1.44207927 1.1188 0.84685948 0.73890591 -1.45342850 1.1574 0.82266915 0.73398037 -1.45631256 1.1772 0.80961152 0.73005675 -1.44702742 1.1973 0.79595830 0.72514039 -1.43013141 1.2386 0.76700879 0.71230446 -1.37255721 1.2597 0.75178627 0.70438728 -1.33163487 1.2813 0.73611545 0.69548306 -1.28264489 1.3032 0.72003459 0.68560989 -1.22576719 1.3255 0.70358226 0.67479327 -1.16133114 1.3481 0.68679725 0.66306632 -1.08983028 1.3946 0.65238449 0.63705296 -0.92850509 1.4184 0.63483419 0.62287156 -0.84059226 1.4427 0.61710588 0.60798940 -0.74944586 1.4673 0.59923754 0.59247686 -0.65650555 1.4924 0.58126668 0.57641026 -0.56338789 1.5179 0.56323019 0.55987092 -0.47186138 1.5439 0.54516425 0.54294385 -0.38380795 1.5703 0.52710419 0.52571624 -0.30116758 1.5971 0.50908446 0.50827568 -0.22586264 1.6244 0.49113846 0.49070817 -0.15969754 1.6244 0.49113846 0.49070817 -0.15969754 1.6522 0.47329848 0.47309605 -0.10422916 1.6804 0.45559562 0.45551573 -0.06060237 1.7092 0.43805970 0.43803572 -0.02934464 1.7384 0.42071919 0.42071478 -0.01011083 1.7681 0.40360113 0.40360087 -0.00138663 ------------------------------------------- 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 0.0064 0.00221434 -0.00002757 -0.00005743 0.0317 0.03989955 -0.00068547 -0.00142165 0.0575 0.09830440 -0.00224607 -0.00460982 0.0836 0.15582260 -0.00471956 -0.00952378 0.1078 0.19848269 -0.00780820 -0.01541717 0.1344 0.22906128 -0.01204240 -0.02305063 0.1592 0.24159772 -0.01675636 -0.03092893 0.1855 0.23922183 -0.02248779 -0.03960235 0.2088 0.22535445 -0.02819227 -0.04721589 0.2352 0.19885390 -0.03523327 -0.05515540 0.2604 0.16503936 -0.04251810 -0.06159650 0.2882 0.12061209 -0.05112198 -0.06674915 0.3137 0.07571028 -0.05940358 -0.06903466 0.3358 0.03506381 -0.06680421 -0.06869978 0.3655 -0.02076010 -0.07705382 -0.06421676 0.3911 -0.06848952 -0.08604647 -0.05606434 0.4115 -0.10543166 -0.09323080 -0.04641037 0.4404 -0.15525875 -0.10333594 -0.02752112 0.4634 -0.19231242 -0.11124231 -0.00781548 0.4875 -0.22838972 -0.11934608 0.01762520 0.5130 -0.26280518 -0.12754361 0.04977478 0.5397 -0.29483643 -0.13569930 0.08966224 0.5679 -0.32373600 -0.14363972 0.13833469 0.5975 -0.34874524 -0.15114744 0.19680158 0.6181 -0.36288395 -0.15578217 0.24166948 0.6394 -0.37474020 -0.16001352 0.29150603 0.6728 -0.38778694 -0.16537060 0.37588963 0.6960 -0.39303888 -0.16810518 0.43863022 0.7200 -0.39532275 -0.17001120 0.50646133 0.7448 -0.39447694 -0.17093678 0.57913625 0.7705 -0.39036049 -0.17071627 0.65622900 0.7971 -0.38285580 -0.16917068 0.73710116 0.8246 -0.37187135 -0.16610865 0.82086787 0.8530 -0.35734412 -0.16132796 0.90636477 0.8676 -0.34874063 -0.15822751 0.94931427 0.8975 -0.32884904 -0.15047190 1.03453975 0.9285 -0.30539637 -0.14046217 1.11718211 0.9443 -0.29234990 -0.13454442 1.15682110 0.9769 -0.26366735 -0.12075151 1.23112151 0.9936 -0.24805869 -0.11282592 1.26507796 1.0279 -0.21439342 -0.09479928 1.32471088 1.0454 -0.19637902 -0.08465609 1.34958855 1.0815 -0.15811130 -0.06202068 1.38740547 1.1000 -0.13791555 -0.04950066 1.39951374 1.1188 -0.11705460 -0.03616593 1.40654394 1.1574 -0.07348117 -0.00703578 1.40382814 1.1772 -0.05084733 0.00875678 1.39337818 1.1973 -0.02770561 0.02535740 1.37646119 1.2386 0.01991487 0.06091793 1.32232837 1.2597 0.04429368 0.07982960 1.28483832 1.2813 0.06898051 0.09945198 1.24035842 1.3032 0.09391881 0.11974323 1.18898471 1.3255 0.11904945 0.14065383 1.13093078 1.3481 0.14431075 0.16212627 1.06654096 1.3946 0.19496615 0.20648585 0.92085751 1.4184 0.22022457 0.22921712 0.84100940 1.4427 0.24534244 0.25219877 0.75773036 1.4673 0.27024616 0.27533327 0.67216113 1.4924 0.29486000 0.29851611 0.58560619 1.5179 0.31910619 0.32163650 0.49952107 1.5439 0.34290500 0.34457837 0.41548994 1.5703 0.36617494 0.36722153 0.33519116 1.5971 0.38883285 0.38944305 0.26034763 1.6244 0.41079404 0.41111887 0.19265876 1.6244 0.41079404 0.41111887 0.19265876 1.6522 0.43197252 0.43212544 0.13370995 1.6804 0.45228112 0.45234151 0.08485480 1.7092 0.47163172 0.47164988 0.04706467 1.7384 0.48993548 0.48993884 0.02073795 1.7681 0.50710304 0.50710324 0.00547179 ------------------------------------------- constructing ibeta = 5 ------------------------------------------- ibeta,lcur,ecur,ipsu 5 2 -1.1852 2 calling phakoe calling pswf2 - polynomial optimization subroutine pswf2 notice!! idm1 = 201 qns for l = 2, n = 5 -1.34922D+02 -1.19854D+02 -1.04385D+02 -8.86237D+01 -7.26783D+01 -5.66554D+01 -4.06603D+01 -2.47959D+01 -9.16244D+00 6.14368D+00 2.10299D+01 3.54081D+01 4.91955D+01 6.23144D+01 7.46932D+01 8.62666D+01 9.69755D+01 1.06768D+02 1.15599D+02 1.23430D+02 1.30231D+02 1.35979D+02 1.40658D+02 1.44259D+02 1.46781D+02 1.48230D+02 1.48620D+02 1.47970D+02 1.46307D+02 1.43663D+02 1.40077D+02 1.35593D+02 1.30261D+02 1.24135D+02 1.17274D+02 1.09740D+02 1.01598D+02 9.29185D+01 8.37716D+01 7.42303D+01 6.43690D+01 5.42627D+01 4.39869D+01 3.36166D+01 2.32262D+01 1.28889D+01 2.67605D+00 -7.34309D+00 -1.71019D+01 -2.65368D+01 -3.55875D+01 -4.41978D+01 -5.23151D+01 -5.98918D+01 -6.68844D+01 -7.32545D+01 -7.89689D+01 -8.39993D+01 -8.83230D+01 -9.19224D+01 -9.47856D+01 -9.69059D+01 -9.82820D+01 -9.89181D+01 -9.88232D+01 -9.80116D+01 -9.65024D+01 -9.43193D+01 -9.14904D+01 -8.80478D+01 -8.40275D+01 -7.94691D+01 -7.44154D+01 -6.89117D+01 -6.30060D+01 -5.67484D+01 -5.01906D+01 -4.33855D+01 -3.63870D+01 -2.92494D+01 -2.20273D+01 -1.47747D+01 -7.54511D+00 -3.90917D-01 6.63688D+00 1.34890D+01 2.01184D+01 2.64803D+01 3.25326D+01 3.82361D+01 4.35550D+01 4.84565D+01 5.29118D+01 5.68956D+01 6.03863D+01 6.33666D+01 6.58229D+01 6.77458D+01 6.91300D+01 6.99741D+01 7.02809D+01 7.00567D+01 6.93121D+01 6.80610D+01 6.63210D+01 6.41128D+01 6.14606D+01 5.83911D+01 5.49340D+01 5.11211D+01 4.69866D+01 4.25664D+01 3.78980D+01 3.30203D+01 2.79729D+01 2.27963D+01 1.75312D+01 1.22183D+01 6.89830D+00 1.61108D+00 -3.60420D+00 -8.70953D+00 -1.36683D+01 -1.84454D+01 -2.30079D+01 -2.73246D+01 -3.13668D+01 -3.51082D+01 -3.85252D+01 -4.15969D+01 -4.43053D+01 -4.66354D+01 -4.85753D+01 -5.01161D+01 -5.12521D+01 -5.19807D+01 -5.23022D+01 -5.22204D+01 -5.17416D+01 -5.08753D+01 -4.96336D+01 -4.80315D+01 -4.60863D+01 -4.38176D+01 -4.12473D+01 -3.83993D+01 -3.52991D+01 -3.19739D+01 -2.84521D+01 -2.47633D+01 -2.09380D+01 -1.70072D+01 -1.30022D+01 -8.95465D+00 -4.89597D+00 -8.57271D-01 3.13094D+00 7.03890D+00 1.08379D+01 1.45004D+01 1.80003D+01 2.13131D+01 2.44160D+01 2.72880D+01 2.99104D+01 3.22664D+01 3.43416D+01 3.61239D+01 3.76033D+01 3.87728D+01 3.96274D+01 4.01647D+01 4.03848D+01 4.02902D+01 3.98857D+01 3.91786D+01 3.81780D+01 3.68957D+01 3.53450D+01 3.35415D+01 3.15021D+01 2.92456D+01 2.67923D+01 2.41634D+01 2.13816D+01 1.84700D+01 1.54529D+01 1.23549D+01 9.20080D+00 6.01565D+00 2.82449D+00 -3.48158D-01 -3.47775D+00 -6.54092D+00 -9.51472D+00 -1.23772D+01 -1.51077D+01 -1.76869D+01 -2.00962D+01 -2.23197D+01 -2.43418D+01 leaving pswf2 results for ibeta = 5 psi - unpseudised wavefunction phi - pseudised wavefunction chi - projector function r psi phi chi 0.0064 0.00001489 0.00000024 0.00000054 0.0317 0.00148153 0.00002960 0.00006737 0.0575 0.00736874 0.00017604 0.00039803 0.0836 0.01905054 0.00053841 0.00120456 0.1078 0.03513923 0.00115175 0.00254225 0.1344 0.05805664 0.00222210 0.00481274 0.1592 0.08366324 0.00367760 0.00779337 0.1855 0.11423141 0.00577710 0.01190965 0.2088 0.14373601 0.00819585 0.01641816 0.2352 0.17874646 0.01160695 0.02239994 0.2604 0.21332942 0.01561334 0.02891959 0.2882 0.25212392 0.02096079 0.03685023 0.3137 0.28751173 0.02674225 0.04451535 0.3358 0.31763971 0.03244942 0.05122235 0.3655 0.35723820 0.04123846 0.05999381 0.3911 0.39013501 0.04985715 0.06687437 0.4115 0.41529766 0.05740842 0.07157885 0.4404 0.44918258 0.06914719 0.07655954 0.4634 0.47460238 0.07936774 0.07868644 0.4875 0.49979705 0.09095150 0.07871636 0.5130 0.52454238 0.10403822 0.07582129 0.5397 0.54860012 0.11876940 0.06897963 0.5679 0.57171998 0.13528375 0.05695549 0.5975 0.59364245 0.15371105 0.03828601 0.6181 0.60746168 0.16711532 0.02132275 0.6394 0.62055276 0.18144756 0.00010780 0.6728 0.63865526 0.20472744 -0.04097512 0.6960 0.64959181 0.22144744 -0.07543065 0.7200 0.65953997 0.23912199 -0.11625833 0.7448 0.66843345 0.25773010 -0.16404963 0.7705 0.67621125 0.27723325 -0.21934101 0.7971 0.68281841 0.29757254 -0.28257499 0.8246 0.68820671 0.31866551 -0.35405198 0.8530 0.69233523 0.34040305 -0.43387235 0.8676 0.69391637 0.35147137 -0.47687146 0.8975 0.69609536 0.37390524 -0.56878805 0.9285 0.69694641 0.39657445 -0.66795516 0.9443 0.69686956 0.40792849 -0.71990601 0.9769 0.69570670 0.43051747 -0.82753905 0.9936 0.69462045 0.44168217 -0.88270355 1.0279 0.69144142 0.46355901 -0.99411187 1.0454 0.68935136 0.47418729 -1.04957060 1.0815 0.68418043 0.49459868 -1.15766881 1.1000 0.68110509 0.50428647 -1.20922747 1.1188 0.67770758 0.51356306 -1.25832303 1.1574 0.66996199 0.53067882 -1.34643638 1.1772 0.66562291 0.53841504 -1.38400629 1.1973 0.66097966 0.54553513 -1.41622922 1.2386 0.65080307 0.55772764 -1.46143298 1.2597 0.64528191 0.56270520 -1.47279868 1.2813 0.63948091 0.56687845 -1.47561787 1.3032 0.63340706 0.57020826 -1.46914292 1.3255 0.62706770 0.57266043 -1.45268898 1.3481 0.62047050 0.57420661 -1.42566096 1.3946 0.60653469 0.57450268 -1.33814014 1.4184 0.59921290 0.57323384 -1.27720285 1.4427 0.59166686 0.57102338 -1.20488328 1.4673 0.58390567 0.56788636 -1.12157380 1.4924 0.57593868 0.56384883 -1.02799690 1.5179 0.56777546 0.55894828 -0.92525554 1.5439 0.55942580 0.55323373 -0.81488453 1.5703 0.55089968 0.54676544 -0.69890106 1.5971 0.54220724 0.53961417 -0.57985268 1.6244 0.53335880 0.53185981 -0.46085974 1.6244 0.53335880 0.53185981 -0.46085974 1.6522 0.52436476 0.52358934 -0.34564937 1.6804 0.51523564 0.51489391 -0.23857651 1.7092 0.50598203 0.50586494 -0.14462672 1.7384 0.49661457 0.49658909 -0.06940005 1.7681 0.48714390 0.48714202 -0.01901353 ------------------------------------------- constructing ibeta = 6 ------------------------------------------- ibeta,lcur,ecur,ipsu 6 2 0.3000 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 0.0064 -0.00001282 -0.00000016 -0.00000029 0.0317 -0.00127619 -0.00001927 -0.00003543 0.0575 -0.00634571 -0.00011454 -0.00020859 0.0836 -0.01639834 -0.00035013 -0.00062780 0.1078 -0.03022947 -0.00074850 -0.00131559 0.1344 -0.04990275 -0.00144282 -0.00246512 0.1592 -0.07184190 -0.00238545 -0.00394350 0.1855 -0.09796623 -0.00374250 -0.00593071 0.2088 -0.12310468 -0.00530248 -0.00803472 0.2352 -0.15282111 -0.00749683 -0.01070339 0.2604 -0.18203437 -0.01006639 -0.01343653 0.2882 -0.21460820 -0.01348390 -0.01647310 0.3137 -0.24410434 -0.01716407 -0.01903560 0.3358 -0.26902102 -0.02078259 -0.02088415 0.3655 -0.30143915 -0.02632821 -0.02249762 0.3911 -0.32802201 -0.03173548 -0.02271758 0.4115 -0.34809392 -0.03644836 -0.02186278 0.4404 -0.37468378 -0.04372933 -0.01868932 0.4634 -0.39422417 -0.05002371 -0.01417998 0.4875 -0.41316148 -0.05710680 -0.00718899 0.5130 -0.43124133 -0.06504315 0.00302042 0.5397 -0.44819024 -0.07389169 0.01733755 0.5679 -0.46371692 -0.08370114 0.03681697 0.5975 -0.47751452 -0.09450413 0.06268368 0.6181 -0.48559518 -0.10226374 0.08415596 0.6394 -0.49266920 -0.11046446 0.10952751 0.6728 -0.50118000 -0.12356144 0.15592132 0.6960 -0.50531227 -0.13278614 0.19310549 0.7200 -0.50809971 -0.14235985 0.23584108 0.7448 -0.50944907 -0.15222716 0.28456358 0.7705 -0.50927012 -0.16231566 0.33964927 0.7971 -0.50747639 -0.17253350 0.40138147 0.8246 -0.50398580 -0.18276682 0.46990917 0.8530 -0.49872127 -0.19287720 0.54519766 0.8676 -0.49540118 -0.19783571 0.58530214 0.8975 -0.48734337 -0.20744248 0.67012147 0.9285 -0.47734393 -0.21645743 0.76041513 0.9443 -0.47159832 -0.22066875 0.80726522 0.9769 -0.45858344 -0.22833295 0.90341243 0.9936 -0.45130275 -0.23171335 0.95222529 1.0279 -0.43516964 -0.23737484 1.04984194 1.0454 -0.42630856 -0.23957201 1.09793224 1.0815 -0.40697929 -0.24247694 1.19058133 1.1000 -0.39650538 -0.24309158 1.23417498 1.1188 -0.38548903 -0.24308377 1.27523494 1.1574 -0.36182345 -0.24100518 1.34737850 1.1772 -0.34917286 -0.23883625 1.37718756 1.1973 -0.33597716 -0.23584948 1.40192422 1.2386 -0.30795440 -0.22723500 1.43338019 1.2597 -0.29313098 -0.22151859 1.43868991 1.2813 -0.27776976 -0.21480832 1.43613466 1.3032 -0.26187430 -0.20706803 1.42506475 1.3255 -0.24544892 -0.19826629 1.40488621 1.3481 -0.22849873 -0.18837721 1.37508442 1.3946 -0.19304838 -0.16526657 1.28511507 1.4184 -0.17456261 -0.15202894 1.22457596 1.4427 -0.15558090 -0.13767352 1.15374240 1.4673 -0.13611277 -0.12221505 1.07297290 1.4924 -0.11616874 -0.10567860 0.98292009 1.5179 -0.09576041 -0.08809995 0.88457749 1.5439 -0.07490042 -0.06952574 0.77932793 1.5703 -0.05360259 -0.05001328 0.66899280 1.5971 -0.03188189 -0.02963002 0.55588034 1.6244 -0.00975455 -0.00845242 0.44283128 1.6244 -0.00975455 -0.00845242 0.44283128 1.6522 0.01276191 0.01343572 0.33325923 1.6804 0.03564864 0.03594570 0.23118278 1.7092 0.05888535 0.05898718 0.14124489 1.7384 0.08245030 0.08247246 0.06871979 1.7681 0.10632018 0.10632181 0.01945376 ------------------------------------------- construct beta functions and matrices ------------------------------------------- matrix b(i,j) 0.27537 -0.24740 0.00000 0.00000 0.00000 0.00000 -0.09847 0.22529 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.60005 -0.01772 0.00000 0.00000 0.00000 0.00000 0.63408 0.00737 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.46467 0.16371 0.00000 0.00000 0.00000 0.00000 0.47122 -0.17063 matrix q(i,j) 0.02630 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 0.01923 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.25091 -0.13609 0.00000 0.00000 0.00000 0.00000 -0.13609 0.06167 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.26851 -0.20697 0.00000 0.00000 0.00000 0.00000 -0.20697 0.15697 matrix d(i,j) 0.12992 -0.07028 0.00000 0.00000 0.00000 0.00000 -0.06995 0.20817 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.55020 0.49762 0.00000 0.00000 0.00000 0.00000 0.49799 0.06904 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.78292 0.40902 0.00000 0.00000 0.00000 0.00000 0.40912 -0.12354 matrix d(i,j) 0.12992 -0.07011 0.00000 0.00000 0.00000 0.00000 -0.07011 0.20817 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.55020 0.49780 0.00000 0.00000 0.00000 0.00000 0.49780 0.06904 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.78292 0.40907 0.00000 0.00000 0.00000 0.00000 0.40907 -0.12354 matrix i(i,j) 5.97934 6.56619 0.00000 0.00000 0.00000 0.00000 2.61334 7.30858 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.08093 2.60001 0.00000 0.00000 0.00000 0.00000 -93.04016 -88.04687 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -79.55258 -76.32597 0.00000 0.00000 0.00000 0.00000 -219.68837 -216.63839 ------------------------------------------- pseudize q-functions ------------------------------------------- ==================================================================================================== ib = 1 , lll(ib) = 0 , jb = 1 , lll(jb) = 0 , lmin = 0 , lmax = 0 most negative density at mesh point 351 at 0.04236 au with value -0.00002 phi(iworst,ib)*phi(iworst,jb) = 0.00300 ==================================================================================================== 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 ==================================================================================================== 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 ==================================================================================================== 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 ==================================================================================================== 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) 0.06750 -0.19324 0.00000 0.00000 0.00000 0.00000 -0.19324 0.14703 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.57890 -3.57688 0.00000 0.00000 0.00000 0.00000 -3.57688 7.43147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 6.42394 7.27211 0.00000 0.00000 0.00000 0.00000 7.27211 8.07070 eigenvalues of q matrix -0.09002 0.30455 -0.11620 9.12658 -0.07125 14.56589 matrix d(i,j) 0.30692 -0.39416 0.00000 0.00000 0.00000 0.00000 -0.39416 4.30752 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -5.67799 4.76260 0.00000 0.00000 0.00000 0.00000 4.76260 17.76079 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.87984 7.89805 0.00000 0.00000 0.00000 0.00000 7.89805 23.35136 ** mild warning: max q eigval somewhat large ** ----------------------------------------------- end subroutine scpgef ----------------------------------------------- chart: qfunction Q_{ib,ib}(r) 0.0207 ! 0.0619 !46 0.1030 ! 46 0.1441 !3 54 6 0.1852 1!3 54 6 0.2264 1! 3 5 4 6 0.2675 1! 3 5 4 6 0.3086 1! 3 5 4 6 0.3498 1! 3 5 4 6 0.3909 1 ! 3 5 4 6 0.4320 1! 3 5 4 6 0.4731 1!2 3 5 4 6 0.5143 1! 2 3 5 4 6 0.5554 ! 2 3 5 64 0.5965 ! 2 3 5 6 4 0.6377 ! 2 3 5 6 4 0.6788 !1 2 3 5 6 4 0.7199 !1 2 3 5 6 4 0.7610 ! 1 2 3 5 6 4 0.8022 ! 1 2 3 5 6 4 0.8433 ! 1 2 3 5 6 4 0.8844 ! 12 3 5 4 0.9256 ! 12 3 5 4 6 0.9667 ! 1 3 4 6 1.0078 !21 3 4 65 1.0489 ! 1 3 4 6 5 1.0901 2! 1 3 4 6 5 1.1312 2!1 4 3 6 5 1.1723 42!1 3 6 5 1.2134 4 2!1 3 5 1.2546 4 2!13 5 1.2957 4 62!3 5 1.3368 4 6 2!3 5 1.3780 4 6 2!3 5 1.4191 4 2!5 1.4602 4 !5 1.5013 64 ! 1.5425 64! 1.5836 6! 1.6247 ! 1.6659 ! 1.7070 ! 1.7481 ! 1.7892 ! 1.8304 ! 1.8715 ! 1.9126 ! 1.9538 ! 1.9949 ! 2.0360 ! 2.0771 ! 2.1183 ! 2.1594 ! 2.2005 ! 2.2417 ! i i i i i i i i i i i -1.054 1.905 4.864 7.822 10.78 13.74 0.4257 3.384 6.343 9.302 12.26 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 0.02564 0.05857 0.62129 2.93848 2.52939 3.18847 0.80000 0.04339 0.11550 1.18258 5.67532 4.82406 6.14254 1.20000 0.04679 0.16817 1.63159 8.02360 6.68028 8.64955 1.60000 0.03195 0.21245 1.93032 9.82561 7.95122 10.53856 2.00000 -0.00177 0.24282 2.05937 10.96639 8.56375 11.69670 2.40000 -0.05171 0.25326 2.01950 11.38522 8.52376 12.08010 2.80000 -0.11245 0.23872 1.83027 11.08319 7.90954 11.71761 3.20000 -0.17677 0.19666 1.52612 10.12503 6.85516 10.70645 3.60000 -0.23691 0.12830 1.15070 8.63383 5.52712 9.19949 4.00000 -0.28588 0.03910 0.75036 6.77814 4.09860 7.38558 4.40000 -0.31844 -0.06166 0.36795 4.75260 2.72582 5.46532 4.80000 -0.33182 -0.16229 0.03786 2.75449 1.52989 3.62601 5.20000 -0.32588 -0.25069 -0.21723 0.95985 0.58659 2.01958 5.60000 -0.30285 -0.31655 -0.38739 -0.49704 -0.07537 0.74715 6.00000 -0.26676 -0.35308 -0.47453 -1.53722 -0.46873 -0.14759 6.40000 -0.22259 -0.35820 -0.49001 -2.14164 -0.63662 -0.67550 6.80000 -0.17547 -0.33453 -0.45119 -2.34626 -0.63911 -0.89087 7.20000 -0.12995 -0.28862 -0.37790 -2.22920 -0.54001 -0.87501 7.60000 -0.08950 -0.22937 -0.28910 -1.89284 -0.39620 -0.71803 8.00000 -0.05627 -0.16623 -0.20053 -1.44452 -0.25081 -0.50261 8.40000 -0.03110 -0.10751 -0.12326 -0.97956 -0.13059 -0.29238 8.80000 -0.01371 -0.05911 -0.06340 -0.56925 -0.04696 -0.12648 9.20000 -0.00306 -0.02401 -0.02257 -0.25536 0.00055 -0.02006 9.60000 0.00237 -0.00234 0.00097 -0.05087 0.01962 0.03057 10.00000 0.00417 0.00795 0.01105 0.05423 0.02071 0.04046 10.40000 0.00383 0.01012 0.01223 0.08438 0.01362 0.02829 10.80000 0.00255 0.00774 0.00883 0.06940 0.00546 0.01037 11.20000 0.00117 0.00389 0.00425 0.03685 0.00006 -0.00273 11.60000 0.00019 0.00069 0.00067 0.00711 -0.00157 -0.00690 12.00000 -0.00019 -0.00080 -0.00089 -0.00858 -0.00022 -0.00312 12.40000 0.00000 -0.00044 -0.00036 -0.00746 0.00258 0.00484 12.80000 0.00061 0.00129 0.00168 0.00699 0.00542 0.01286 13.20000 0.00141 0.00363 0.00442 0.02810 0.00742 0.01803 13.60000 0.00217 0.00582 0.00702 0.04873 0.00829 0.01931 14.00000 0.00271 0.00731 0.00880 0.06321 0.00818 0.01728 14.40000 0.00288 0.00780 0.00939 0.06833 0.00738 0.01334 14.80000 0.00267 0.00722 0.00866 0.06340 0.00613 0.00894 15.20000 0.00208 0.00571 0.00677 0.04981 0.00457 0.00499 15.60000 0.00123 0.00354 0.00405 0.03026 0.00272 0.00173 16.00000 0.00024 0.00104 0.00092 0.00802 0.00061 -0.00106 16.40000 -0.00074 -0.00147 -0.00215 -0.01367 -0.00164 -0.00372 16.80000 -0.00155 -0.00366 -0.00475 -0.03199 -0.00380 -0.00637 17.20000 -0.00211 -0.00525 -0.00653 -0.04482 -0.00555 -0.00876 17.60000 -0.00233 -0.00606 -0.00731 -0.05088 -0.00657 -0.01041 18.00000 -0.00222 -0.00601 -0.00705 -0.04980 -0.00664 -0.01077 18.40000 -0.00180 -0.00514 -0.00584 -0.04214 -0.00572 -0.00953 18.80000 -0.00118 -0.00361 -0.00392 -0.02931 -0.00398 -0.00674 19.20000 -0.00044 -0.00166 -0.00161 -0.01336 -0.00173 -0.00289 19.60000 0.00030 0.00038 0.00074 0.00330 0.00062 0.00128 20.00000 0.00093 0.00221 0.00280 0.01825 0.00269 0.00496 chart: qfunction q*Q_{ib,ib}(q) 0.0000 ! 0.4000 !2 3 5 46 0.8000 !1 3 5 4 6 1.2000 !1 3 5 4 6 1.6000 ! 2 3 5 4 6 2.0000 ! 2 3 5 4 6 2.4000 ! 2 3 5 4 6 2.8000 1! 2 3 5 4 6 3.2000 1! 2 3 5 4 6 3.6000 1!2 3 5 4 6 4.0000 1 !2 3 5 4 6 4.4000 1 ! 3 5 4 6 4.8000 12!3 5 4 6 5.2000 12! 5 4 6 5.6000 41 ! 6 6.0000 4 316! 6.4000 4 5321! 6.8000 4 6 5321! 7.2000 4 6 521! 7.6000 4 6 32! 8.0000 4 6 2! 8.4000 4 63! 8.8000 4 6! 9.2000 4 ! 9.6000 ! 10.0000 !4 10.4000 !4 10.8000 !4 11.2000 !4 11.6000 ! 12.0000 ! 12.4000 ! 12.8000 ! 13.2000 ! 13.6000 !4 14.0000 !4 14.4000 !4 14.8000 !4 15.2000 !4 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 -2.346 0.5390 3.424 6.310 9.195 12.08 -0.9036 1.982 4.867 7.752 10.64 subroutine scheqg: solve schroedinger equation nnlz,nctp,ninf = 300 575 681 ecur,decur -5.53031518 0.1757E-12 in 3 iterations nnlz,nctp,ninf = 310 575 692 ecur,decur -3.78675443 -0.1882E-13 in 3 iterations nnlz,nctp,ninf = 400 575 737 ecur,decur -0.89043642 0.7085E-13 in 3 iterations nnlz,nctp,ninf = 320 575 728 ecur,decur -1.18524464 0.6034E-10 in 2 iterations leaving scheqg subroutine rsae: construct charge density balancing valence density, asum = 10.99999204 wwsum = 11.00000000 leaving rsae subroutine descrn: descreen the psp i r vloc0 vloc ruhar ruexch rsvale alpha 20 0.00004281 -0.00141954 -0.00056322 0.00091975 -0.00006343 0.730957D-08 0.00000002 40 0.00010555 -0.00350003 -0.00138868 0.00226773 -0.00015638 0.444364D-07 0.00000013 60 0.00019360 -0.00642004 -0.00254723 0.00415965 -0.00028685 0.149510D-06 0.00000045 80 0.00031719 -0.01051832 -0.00417327 0.00681501 -0.00046996 0.401318D-06 0.00000121 100 0.00049064 -0.01627034 -0.00645546 0.01054184 -0.00072696 0.960264D-06 0.00000289 120 0.00073409 -0.02434341 -0.00965855 0.01577253 -0.00108767 0.214963D-05 0.00000646 140 0.00107577 -0.03567412 -0.01415414 0.02311391 -0.00159393 0.461649D-05 0.00001387 160 0.00155533 -0.05157696 -0.02046379 0.03341767 -0.00230449 0.965004D-05 0.00002899 180 0.00222841 -0.07389685 -0.02931948 0.04787919 -0.00330182 0.198104D-04 0.00005947 200 0.00317308 -0.10522305 -0.04174853 0.06817620 -0.00470169 0.401709D-04 0.00012047 220 0.00449894 -0.14918946 -0.05919275 0.09666342 -0.00666672 0.807722D-04 0.00024188 240 0.00635982 -0.21089569 -0.08367548 0.13664568 -0.00942547 0.161477D-03 0.00048252 260 0.00897159 -0.29749747 -0.11803586 0.19276126 -0.01329965 0.321603D-03 0.00095789 280 0.01263727 -0.41903330 -0.16625689 0.27151970 -0.01874329 0.639139D-03 0.00189410 300 0.01778212 -0.58957948 -0.23392369 0.38205634 -0.02640055 0.126955D-02 0.00373230 320 0.02500301 -0.82885664 -0.32886119 0.53719005 -0.03719459 0.252584D-02 0.00732906 340 0.03513768 -1.16444510 -0.46201313 0.75490474 -0.05247277 0.505019D-02 0.01433652 360 0.04936189 -1.63478765 -0.64863253 1.06041966 -0.07426455 0.102058D-01 0.02791069 380 0.06932584 -2.29312415 -0.90983255 1.48906828 -0.10577668 0.210535D-01 0.05399553 400 0.09734564 -3.21230581 -1.27443384 2.09025566 -0.15238369 0.450435D-01 0.10354763 420 0.13667197 -4.48985481 -1.78065842 2.93273342 -0.22353704 0.102093D+00 0.19609248 440 0.19186725 -6.25115147 -2.47608388 4.11097777 -0.33591018 0.249776D+00 0.36452614 460 0.26933490 -8.64445355 -3.41121314 5.75008547 -0.51684506 0.658316D+00 0.65886859 480 0.37806227 -11.80786439 -4.61460436 7.99632432 -0.80306429 0.178821D+01 1.13977413 500 0.53066325 -15.74967247 -6.02304245 10.94471656 -1.21808654 0.449862D+01 1.83704908 520 0.74484172 -20.03518355 -7.32873489 14.39500115 -1.68855249 0.852186D+01 2.63693992 540 1.04544538 -23.39155333 -7.78111548 17.54601546 -1.93557761 0.885477D+01 3.16146198 560 1.46734851 -24.31868568 -6.44104758 19.60246265 -1.72482456 0.408272D+01 3.08861314 580 2.05949779 -24.00009088 -4.64663939 20.80262224 -1.44917075 0.151260D+01 3.01374225 600 2.89059089 -24.00002089 -3.86545554 21.56073866 -1.42617331 0.924006D+00 3.01365029 620 4.05704631 -24.00000404 -3.32072154 21.91409463 -1.23481213 0.364692D+00 3.01361131 640 5.69418930 -24.00000005 -2.78197615 21.99353664 -0.77551275 0.488413D-01 3.01360091 660 7.99195151 -23.99999993 -2.31174425 21.99987111 -0.31161543 0.155314D-02 3.01360333 680 11.21690571 -24.00000017 -2.06639542 21.99999958 -0.06639482 0.762519D-05 3.01360001 700 15.74319199 -24.00000006 -2.00585276 22.00000000 -0.00585270 0.307796D-08 3.01359264 720 22.09592330 -24.00000000 -2.00015782 22.00000000 -0.00015782 0.392707D-13 3.01359026 740 31.01210594 -24.00000000 -2.00000000 22.00000000 0.00000000 0.000000D+00 3.01358219 760 43.52614264 -24.00000000 -2.00000000 22.00000000 0.00000000 0.000000D+00 3.01358219 780 61.08983788 -24.00000000 -2.00000000 22.00000000 0.00000000 0.000000D+00 3.01358219 800 85.74082763 -24.00000000 -2.00000000 22.00000000 0.00000000 0.000000D+00 3.01358219 820 120.33897384 -24.00000000 -2.00000000 22.00000000 0.00000000 0.000000D+00 3.01358219 840 168.89814866 -24.00000000 -2.00000000 22.00000000 0.00000000 0.000000D+00 3.01358219 matrix 0(i,j) 0.52783 -1.90309 0.00000 0.00000 0.00000 0.00000 -1.90309 5.96320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 9.64831 -31.01601 0.00000 0.00000 0.00000 0.00000 -31.01601 95.94718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 61.40467 81.26027 0.00000 0.00000 0.00000 0.00000 81.26027 107.29822 value of screened s potential at origin = -13.1571830 total energy = -115.3003216 leaving descrn pseudopotential has been written out ============================================================ | pseudopotential report: version 7.3.6 date 12- 2-2006 | ------------------------------------------------------------ | titanium ceperley-alder exchange-corr | | z = 22.00 zv = 12.00 exfact = 0.00000 | | etot =-115.30032 | | index orbital occupation energy | | 1 300 2.00 -5.53 | | 2 310 6.00 -3.79 | | 3 400 2.00 -0.89 | | 4 320 1.00 -1.19 | | keyps = 3 ifpcor = 0 rpcor = 0.00000 | | rinner = 1.00 for L= 1 | | rinner = 1.00 for L= 2 | | rinner = 1.00 for L= 3 | | rinner = 1.00 for L= 4 | | rinner = 1.00 for L= 5 | | new generation scheme: | | nbeta = 6 kkbeta = 585 rcloc = 1.8000 | | ibeta l epsilon rcut iptype | | 1 0 -5.53 1.80 2 | | 2 0 -0.89 1.80 2 | | 3 1 -3.79 1.80 2 | | 4 1 1.00 1.80 2 | | 5 2 -1.19 1.80 2 | | 6 2 0.30 1.80 2 | | npf = 5 ptryc = 10.000 | | lloc = 3 eloc = 0.000 | | ifqopt = 2 nqf = 5 qtryc = 10.000 | | 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 -5.530317 -5.530315 -0.000002 310 -3.786754 -3.786754 0.000001 400 -0.890440 -0.890436 -0.000003 320 -1.185242 -1.185245 0.000002 ------------------------------------------------------ valence all-electron and pseudo wavefunctions s p s d s p s d r full full full full pseudo pseudo pseudo pseudo 0.08644 0.04094 -0.35386 -0.01279 0.02491 0.15708 0.01360 -0.05397 0.00072 0.26035 -0.54901 -0.39448 0.17743 0.25662 0.45538 0.11782 -0.15231 0.01878 0.43298 0.15077 0.24905 -0.07069 0.53012 0.70156 0.29712 -0.22119 0.07943 0.60774 0.81006 0.77206 -0.27748 0.72251 0.87509 0.50753 -0.24761 0.19284 0.78370 1.09205 1.01012 -0.31679 0.81758 0.95941 0.69351 -0.22305 0.34561 0.96049 1.09087 1.03352 -0.22847 0.83778 0.95351 0.80844 -0.14812 0.50432 1.13791 0.95014 0.94025 -0.07652 0.81075 0.87116 0.82963 -0.03234 0.62835 1.30317 0.77974 0.81070 0.08007 0.76193 0.74825 0.77185 0.09746 0.68587 1.46735 0.61474 0.67470 0.22714 0.70239 0.60732 0.66700 0.23120 0.68307 1.65220 0.45504 0.53290 0.36908 0.63076 0.45466 0.53261 0.36925 0.62979 1.82908 0.33353 0.41674 0.47643 0.56289 0.33348 0.41669 0.47642 0.56285 1.99085 0.24752 0.32872 0.55017 0.50383 0.24748 0.32868 0.55016 0.50380 2.16693 0.17687 0.25135 0.60604 0.44416 0.17684 0.25132 0.60603 0.44413 2.35859 0.12142 0.18597 0.64171 0.38525 0.12139 0.18595 0.64171 0.38522 2.52404 0.08714 0.14251 0.65485 0.33951 0.08712 0.14249 0.65485 0.33949 2.70111 0.06075 0.10663 0.65420 0.29564 0.06074 0.10662 0.65420 0.29562 2.89059 0.04106 0.07779 0.64023 0.25412 0.04106 0.07778 0.64022 0.25410 3.04138 0.02997 0.06033 0.62159 0.22479 0.02996 0.06032 0.62158 0.22478 3.20003 0.02145 0.04606 0.59661 0.19720 0.02144 0.04605 0.59661 0.19718 3.36696 0.01504 0.03457 0.56606 0.17146 0.01504 0.03457 0.56605 0.17145 3.54259 0.01033 0.02550 0.53080 0.14769 0.01033 0.02550 0.53080 0.14768 3.72739 0.00693 0.01847 0.49182 0.12595 0.00693 0.01846 0.49181 0.12594 3.92182 0.00455 0.01312 0.45014 0.10628 0.00455 0.01311 0.45014 0.10627 4.05705 0.00339 0.01032 0.42139 0.09432 0.00339 0.01032 0.42139 0.09431 4.26868 0.00213 0.00708 0.37758 0.07808 0.00213 0.00708 0.37758 0.07808 4.41586 0.00154 0.00544 0.34837 0.06838 0.00154 0.00544 0.34837 0.06837 4.64621 0.00093 0.00360 0.30526 0.05544 0.00093 0.00360 0.30526 0.05543 4.80641 0.00065 0.00269 0.27736 0.04784 0.00065 0.00269 0.27736 0.04784 4.97214 0.00045 0.00199 0.25040 0.04103 0.00045 0.00199 0.25040 0.04103 5.14358 0.00031 0.00146 0.22459 0.03497 0.00031 0.00146 0.22459 0.03496 5.32093 0.00021 0.00106 0.20010 0.02960 0.00021 0.00106 0.20010 0.02960 5.50440 0.00014 0.00075 0.17706 0.02488 0.00014 0.00075 0.17706 0.02488 5.69419 0.00009 0.00053 0.15558 0.02077 0.00009 0.00053 0.15558 0.02077 5.79153 0.00007 0.00044 0.14544 0.01892 0.00007 0.00044 0.14544 0.01892 5.99122 0.00005 0.00031 0.12641 0.01562 0.00005 0.00031 0.12641 0.01562 6.19780 0.00003 0.00021 0.10905 0.01279 0.00003 0.00021 0.10905 0.01279 6.30374 0.00002 0.00017 0.10100 0.01154 0.00002 0.00017 0.10100 0.01154 6.52109 0.00001 0.00012 0.08613 0.00934 0.00001 0.00012 0.08613 0.00934 6.74594 0.00001 0.00008 0.07287 0.00750 0.00001 0.00008 0.07287 0.00750 6.86125 0.00001 0.00006 0.06682 0.00669 0.00001 0.00006 0.06682 0.00669 7.09783 0.00000 0.00004 0.05584 0.00530 0.00000 0.00004 0.05584 0.00530 7.21916 0.00000 0.00003 0.05088 0.00470 0.00000 0.00003 0.05088 0.00470 7.34256 0.00000 0.00002 0.04627 0.00416 0.00000 0.00002 0.04627 0.00416 7.59573 0.00000 0.00002 0.03801 0.00323 0.00000 0.00002 0.03801 0.00323 7.72557 0.00000 0.00001 0.03433 0.00284 0.00000 0.00001 0.03433 0.00284 7.85763 0.00000 0.00001 0.03094 0.00249 0.00000 0.00001 0.03094 0.00249 8.12856 0.00000 0.00001 0.02496 0.00190 0.00000 0.00001 0.02496 0.00190 8.26751 0.00000 0.00000 0.02234 0.00165 0.00000 0.00000 0.02234 0.00165 8.40884 0.00000 0.00000 0.01995 0.00143 0.00000 0.00000 0.01995 0.00143 8.55258 0.00000 0.00000 0.01777 0.00124 0.00000 0.00000 0.01777 0.00124 8.84747 0.00000 0.00000 0.01400 0.00092 0.00000 0.00000 0.01400 0.00092 8.99870 0.00000 0.00000 0.01237 0.00079 0.00000 0.00000 0.01237 0.00079 9.15253 0.00000 0.00000 0.01091 0.00068 0.00000 0.00000 0.01091 0.00068 9.30898 0.00000 0.00000 0.00960 0.00058 0.00000 0.00000 0.00960 0.00058 9.46810 0.00000 0.00000 0.00842 0.00049 0.00000 0.00000 0.00842 0.00049 chart: valence all-electron and pseudo wavefunctions 0.0864 2 9 3!41 7 0.2602 1 2 9 !A 8 3 4 7 0.4339 9 3 ! A 1 2 8 4 7 0.6076 3 9 ! A 8 4 2 1 7 0.7814 3 9 ! A 8 4 7 2 1 0.9551 3 9 ! A 8 4 7 2 1 1.1288 3 9 ! A 4 7 21 1.3026 ! 39 A 741 2 1.4763 ! 39 71 824 1.6501 ! 3 1 2 A4 1.8238 ! 1 2 3 4 1.9975 ! 1 2 4 3 2.1713 ! 1 2 4 3 2.3450 ! 1 2 4 3 2.5187 ! 1 2 4 3 2.6925 ! 1 2 4 3 2.8662 ! 1 2 4 3 3.0399 !1 2 4 3 3.2137 !12 4 3 3.3874 !12 4 3 3.5611 !1 4 3 3.7349 !2 4 3 3.9086 !2 4 3 4.0823 !2 4 3 4.2561 ! 4 3 4.4298 ! 4 3 4.6035 ! 4 3 4.7773 ! 4 3 4.9510 ! 4 3 5.1247 ! 4 3 5.2985 !4 3 5.4722 !4 3 5.6459 !4 3 5.8197 !4 3 5.9934 !4 3 6.1671 !4 3 6.3409 !4 3 6.5146 ! 3 6.6884 ! 3 6.8621 ! 3 7.0358 ! 3 7.2096 ! 3 7.3833 ! 3 7.5570 ! 3 7.7308 ! 3 7.9045 ! 3 8.0782 !3 8.2520 !3 8.4257 !3 8.5994 !3 8.7732 !3 8.9469 !3 9.1206 !3 9.2944 ! 9.4681 ! 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 0.30217 0.03831 -1.28733 0.01488 0.40000 0.57331 0.14372 -1.68141 0.09877 0.60000 0.78874 0.29156 -1.24121 0.25198 0.80000 0.93429 0.45112 -0.53463 0.42487 1.00000 1.00719 0.59508 0.04205 0.57109 1.20000 1.01421 0.70518 0.38247 0.67019 1.40000 0.96820 0.77331 0.52717 0.72199 1.60000 0.88446 0.79966 0.54810 0.73521 1.80000 0.77794 0.78960 0.50355 0.72007 2.00000 0.66144 0.75098 0.43096 0.68532 2.20000 0.54490 0.69211 0.35151 0.63769 2.40000 0.43531 0.62060 0.27611 0.58213 2.60000 0.33700 0.54287 0.20970 0.52228 2.80000 0.25224 0.46395 0.15396 0.46085 3.00000 0.18168 0.38758 0.10885 0.39990 3.20000 0.12488 0.31638 0.07348 0.34101 3.40000 0.08070 0.25202 0.04663 0.28539 3.60000 0.04760 0.19542 0.02693 0.23393 3.80000 0.02386 0.14691 0.01307 0.18730 4.00000 0.00776 0.10640 0.00385 0.14590 4.20000 -0.00234 0.07347 -0.00183 0.10992 4.40000 -0.00790 0.04747 -0.00487 0.07938 4.60000 -0.01021 0.02763 -0.00606 0.05413 4.80000 -0.01032 0.01310 -0.00601 0.03386 5.00000 -0.00908 0.00301 -0.00522 0.01818 5.20000 -0.00715 -0.00347 -0.00407 0.00659 5.40000 -0.00499 -0.00712 -0.00281 -0.00146 5.60000 -0.00295 -0.00867 -0.00163 -0.00655 5.80000 -0.00121 -0.00873 -0.00064 -0.00925 6.00000 0.00013 -0.00781 0.00011 -0.01011 6.20000 0.00103 -0.00635 0.00061 -0.00965 6.40000 0.00154 -0.00467 0.00089 -0.00833 6.60000 0.00170 -0.00301 0.00098 -0.00652 6.80000 0.00162 -0.00154 0.00092 -0.00455 7.00000 0.00135 -0.00034 0.00076 -0.00265 7.20000 0.00099 0.00054 0.00056 -0.00098 7.40000 0.00061 0.00111 0.00034 0.00034 7.60000 0.00025 0.00140 0.00013 0.00129 7.80000 -0.00005 0.00145 -0.00004 0.00185 8.00000 -0.00028 0.00132 -0.00016 0.00207 8.20000 -0.00041 0.00108 -0.00024 0.00201 8.40000 -0.00047 0.00077 -0.00026 0.00174 8.60000 -0.00045 0.00046 -0.00025 0.00134 8.80000 -0.00038 0.00017 -0.00022 0.00088 9.00000 -0.00028 -0.00007 -0.00016 0.00042 9.20000 -0.00017 -0.00024 -0.00009 0.00002 9.40000 -0.00006 -0.00035 -0.00003 -0.00031 9.60000 0.00003 -0.00039 0.00002 -0.00053 9.80000 0.00011 -0.00038 0.00006 -0.00065 10.00000 0.00015 -0.00032 0.00009 -0.00067 10.20000 0.00017 -0.00025 0.00010 -0.00061 10.40000 0.00016 -0.00015 0.00009 -0.00049 10.60000 0.00014 -0.00006 0.00008 -0.00034 10.80000 0.00010 0.00001 0.00005 -0.00017 11.00000 0.00006 0.00008 0.00005 -0.00002 11.20000 0.00002 0.00012 -0.00001 0.00011 11.40000 -0.00002 0.00014 0.00001 0.00020 11.60000 -0.00005 0.00014 -0.00006 0.00026 11.80000 -0.00007 0.00012 0.00000 0.00027 12.00000 -0.00007 0.00009 -0.00009 0.00025 12.20000 -0.00007 0.00006 0.00002 0.00021 12.40000 -0.00006 0.00002 -0.00010 0.00014 12.60000 -0.00004 -0.00001 0.00006 0.00008 12.80000 -0.00002 -0.00003 -0.00010 0.00000 13.00000 0.00000 -0.00005 0.00008 -0.00005 13.20000 0.00001 -0.00006 -0.00004 -0.00010 13.40000 0.00003 -0.00006 0.00001 -0.00012 13.60000 0.00003 -0.00005 0.00011 -0.00013 13.80000 0.00004 -0.00004 -0.00017 -0.00013 14.00000 0.00003 -0.00002 0.00030 -0.00009 14.20000 0.00003 -0.00001 -0.00030 -0.00008 14.40000 0.00002 0.00000 0.00025 -0.00003 14.60000 0.00001 0.00002 -0.00003 0.00000 14.80000 0.00000 0.00002 -0.00026 0.00002 15.00000 -0.00001 0.00003 0.00052 0.00007 chart: q * fourier transform of wfns 0.0000 ! 0.2000 3 !42 1 0.4000 3 ! 4 2 1 0.6000 3 ! 42 1 0.8000 3 ! 42 1 1.0000 ! 3 2 1 1.2000 ! 3 4 2 1 1.4000 ! 3 4 2 1 1.6000 ! 3 4 2 1 1.8000 ! 3 4 12 2.0000 ! 3 14 2 2.2000 ! 3 1 4 2 2.4000 ! 3 1 42 2.6000 ! 3 1 42 2.8000 ! 3 1 42 3.0000 ! 3 1 2 3.2000 ! 3 1 24 3.4000 ! 31 24 3.6000 !31 24 3.8000 !1 24 4.0000 !1 2 4 4.2000 ! 24 4.4000 ! 24 4.6000 !24 4.8000 !24 5.0000 !4 5.2000 !4 5.4000 ! 5.6000 ! 5.8000 ! 6.0000 ! 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 -1.681 -1.142 -0.6032 -0.6404E-01 0.4751 1.014 -1.412 -0.8727 -0.3336 0.2055 0.7446 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 0.80175E+00 0.17713E+01 0.22136E+01 0.80052E+00 0.17664E+01 0.22154E+01 -5.900 0.57116E+00 0.17326E+01 0.21900E+01 0.57015E+00 0.17277E+01 0.21917E+01 -5.800 0.25641E+00 0.16923E+01 0.21660E+01 0.25567E+00 0.16874E+01 0.21678E+01 -5.700 -0.20625E+00 0.16501E+01 0.21418E+01 -0.20666E+00 0.16453E+01 0.21435E+01 -5.600 -0.96683E+00 0.16058E+01 0.21172E+01 -0.96690E+00 0.16011E+01 0.21189E+01 -5.500 -0.24827E+01 0.15591E+01 0.20923E+01 -0.24828E+01 0.15544E+01 0.20940E+01 -5.400 -0.71301E+01 0.15096E+01 0.20671E+01 -0.71367E+01 0.15051E+01 0.20687E+01 -5.300 0.18572E+03 0.14571E+01 0.20414E+01 0.17831E+03 0.14526E+01 0.20430E+01 -5.200 0.10076E+02 0.14008E+01 0.20154E+01 0.10046E+02 0.13965E+01 0.20170E+01 -5.100 0.60342E+01 0.13403E+01 0.19890E+01 0.60214E+01 0.13361E+01 0.19906E+01 -5.000 0.46293E+01 0.12747E+01 0.19621E+01 0.46208E+01 0.12707E+01 0.19637E+01 -4.900 0.39063E+01 0.12031E+01 0.19348E+01 0.38997E+01 0.11992E+01 0.19363E+01 -4.800 0.34598E+01 0.11240E+01 0.19071E+01 0.34542E+01 0.11203E+01 0.19085E+01 -4.700 0.31524E+01 0.10359E+01 0.18788E+01 0.31475E+01 0.10324E+01 0.18802E+01 -4.600 0.29248E+01 0.93632E+00 0.18500E+01 0.29203E+01 0.93309E+00 0.18514E+01 -4.500 0.27471E+01 0.82222E+00 0.18206E+01 0.27430E+01 0.81926E+00 0.18220E+01 -4.400 0.26027E+01 0.68910E+00 0.17907E+01 0.25989E+01 0.68644E+00 0.17920E+01 -4.300 0.24816E+01 0.53039E+00 0.17601E+01 0.24781E+01 0.52809E+00 0.17614E+01 -4.200 0.23774E+01 0.33611E+00 0.17288E+01 0.23740E+01 0.33422E+00 0.17301E+01 -4.100 0.22857E+01 0.90265E-01 0.16968E+01 0.22825E+01 0.88841E-01 0.16981E+01 -4.000 0.22036E+01 -0.23454E+00 0.16641E+01 0.22006E+01 -0.23544E+00 0.16653E+01 -3.900 0.21290E+01 -0.68937E+00 0.16305E+01 0.21261E+01 -0.68973E+00 0.16317E+01 -3.800 0.20603E+01 -0.13816E+01 0.15960E+01 0.20576E+01 -0.13816E+01 0.15971E+01 -3.700 0.19964E+01 -0.25823E+01 0.15606E+01 0.19938E+01 -0.25830E+01 0.15617E+01 -3.600 0.19363E+01 -0.52292E+01 0.15241E+01 0.19339E+01 -0.52380E+01 0.15252E+01 -3.500 0.18794E+01 -0.16258E+02 0.14865E+01 0.18770E+01 -0.16395E+02 0.14875E+01 -3.400 0.18250E+01 0.31472E+02 0.14477E+01 0.18228E+01 0.30811E+02 0.14487E+01 -3.300 0.17727E+01 0.97133E+01 0.14075E+01 0.17706E+01 0.96356E+01 0.14084E+01 -3.200 0.17222E+01 0.62588E+01 0.13659E+01 0.17203E+01 0.62215E+01 0.13667E+01 -3.100 0.16732E+01 0.48356E+01 0.13226E+01 0.16713E+01 0.48106E+01 0.13234E+01 -3.000 0.16254E+01 0.40504E+01 0.12775E+01 0.16236E+01 0.40312E+01 0.12782E+01 -2.900 0.15785E+01 0.35469E+01 0.12303E+01 0.15769E+01 0.35310E+01 0.12311E+01 -2.800 0.15325E+01 0.31924E+01 0.11809E+01 0.15310E+01 0.31786E+01 0.11816E+01 -2.700 0.14871E+01 0.29261E+01 0.11290E+01 0.14857E+01 0.29138E+01 0.11297E+01 -2.600 0.14422E+01 0.27163E+01 0.10742E+01 0.14409E+01 0.27051E+01 0.10748E+01 -2.500 0.13977E+01 0.25447E+01 0.10161E+01 0.13965E+01 0.25344E+01 0.10166E+01 -2.400 0.13535E+01 0.24003E+01 0.95421E+00 0.13524E+01 0.23908E+01 0.95470E+00 -2.300 0.13095E+01 0.22758E+01 0.88793E+00 0.13085E+01 0.22668E+01 0.88837E+00 -2.200 0.12656E+01 0.21662E+01 0.81653E+00 0.12647E+01 0.21578E+01 0.81691E+00 -2.100 0.12218E+01 0.20681E+01 0.73905E+00 0.12210E+01 0.20601E+01 0.73939E+00 -2.000 0.11778E+01 0.19789E+01 0.65433E+00 0.11771E+01 0.19714E+01 0.65462E+00 -1.900 0.11338E+01 0.18970E+01 0.56084E+00 0.11332E+01 0.18898E+01 0.56108E+00 -1.800 0.10896E+01 0.18208E+01 0.45657E+00 0.10891E+01 0.18140E+01 0.45677E+00 -1.700 0.10452E+01 0.17492E+01 0.33885E+00 0.10447E+01 0.17428E+01 0.33901E+00 -1.600 0.10004E+01 0.16815E+01 0.20403E+00 0.10001E+01 0.16754E+01 0.20414E+00 -1.500 0.95537E+00 0.16169E+01 0.46924E-01 0.95511E+00 0.16112E+01 0.46997E-01 -1.400 0.90991E+00 0.15549E+01 -0.13996E+00 0.90972E+00 0.15495E+01 -0.13992E+00 -1.300 0.86399E+00 0.14951E+01 -0.36799E+00 0.86386E+00 0.14900E+01 -0.36798E+00 -1.200 0.81758E+00 0.14370E+01 -0.65522E+00 0.81750E+00 0.14322E+01 -0.65522E+00 -1.100 0.77061E+00 0.13804E+01 -0.10322E+01 0.77058E+00 0.13759E+01 -0.10322E+01 -1.000 0.72304E+00 0.13250E+01 -0.15549E+01 0.72304E+00 0.13208E+01 -0.15548E+01 -0.900 0.67482E+00 0.12706E+01 -0.23387E+01 0.67483E+00 0.12666E+01 -0.23385E+01 -0.800 0.62589E+00 0.12169E+01 -0.36643E+01 0.62590E+00 0.12132E+01 -0.36637E+01 -0.700 0.57621E+00 0.11638E+01 -0.64417E+01 0.57619E+00 0.11604E+01 -0.64397E+01 -0.600 0.52571E+00 0.11112E+01 -0.16218E+02 0.52564E+00 0.11081E+01 -0.16206E+02 -0.500 0.47434E+00 0.10589E+01 0.64661E+02 0.47420E+00 0.10560E+01 0.64843E+02 -0.400 0.42204E+00 0.10067E+01 0.12353E+02 0.42181E+00 0.10041E+01 0.12359E+02 -0.300 0.36874E+00 0.95468E+00 0.72465E+01 0.36838E+00 0.95235E+00 0.72482E+01 -0.200 0.31440E+00 0.90258E+00 0.52962E+01 0.31387E+00 0.90051E+00 0.52969E+01 -0.100 0.25894E+00 0.85036E+00 0.42552E+01 0.25820E+00 0.84854E+00 0.42556E+01 0.000 0.20228E+00 0.79791E+00 0.36002E+01 0.20128E+00 0.79635E+00 0.36004E+01 0.100 0.14436E+00 0.74517E+00 0.31446E+01 0.14305E+00 0.74385E+00 0.31447E+01 0.200 0.85091E-01 0.69203E+00 0.28052E+01 0.83407E-01 0.69094E+00 0.28053E+01 0.300 0.24396E-01 0.63844E+00 0.25395E+01 0.22266E-01 0.63756E+00 0.25395E+01 0.400 -0.37816E-01 0.58430E+00 0.23231E+01 -0.40472E-01 0.58363E+00 0.23232E+01 0.500 -0.10164E+00 0.52954E+00 0.21415E+01 -0.10491E+00 0.52905E+00 0.21416E+01 0.600 -0.16718E+00 0.47408E+00 0.19851E+01 -0.17117E+00 0.47376E+00 0.19852E+01 0.700 -0.23455E+00 0.41785E+00 0.18476E+01 -0.23938E+00 0.41766E+00 0.18478E+01 0.800 -0.30385E+00 0.36077E+00 0.17245E+01 -0.30966E+00 0.36069E+00 0.17248E+01 0.900 -0.37523E+00 0.30276E+00 0.16126E+01 -0.38216E+00 0.30275E+00 0.16130E+01 1.000 -0.44881E+00 0.24373E+00 0.15095E+01 -0.45704E+00 0.24376E+00 0.15101E+01 1.100 -0.52475E+00 0.18362E+00 0.14134E+01 -0.53448E+00 0.18363E+00 0.14143E+01 1.200 -0.60321E+00 0.12232E+00 0.13230E+01 -0.61465E+00 0.12226E+00 0.13241E+01 1.300 -0.68436E+00 0.59753E-01 0.12372E+01 -0.69779E+00 0.59550E-01 0.12385E+01 1.400 -0.76840E+00 -0.41814E-02 0.11550E+01 -0.78410E+00 -0.45976E-02 0.11566E+01 1.500 -0.85553E+00 -0.69581E-01 0.10758E+01 -0.87385E+00 -0.70298E-01 0.10777E+01 1.600 -0.94599E+00 -0.13655E+00 0.99892E+00 -0.96731E+00 -0.13767E+00 0.10012E+01 1.700 -0.10400E+01 -0.20521E+00 0.92395E+00 -0.10648E+01 -0.20684E+00 0.92663E+00 1.800 -0.11379E+01 -0.27566E+00 0.85046E+00 -0.11667E+01 -0.27795E+00 0.85360E+00 1.900 -0.12400E+01 -0.34805E+00 0.77807E+00 -0.12733E+01 -0.35115E+00 0.78173E+00 2.000 -0.13466E+01 -0.42251E+00 0.70648E+00 -0.13851E+01 -0.42659E+00 0.71073E+00 chart: log derivatives -6.0000 ! 1 2 3 -5.9000 ! 1 2 3 -5.8000 ! 1 2 3 -5.7000 1 ! 2 3 -5.6000 1 ! 2 3 -5.5000 1 ! 2 3 -5.4000 ! 2 3 -5.3000 ! 2 3 -5.2000 ! 52 3 -5.1000 ! 2 3 -5.0000 ! 2 3 -4.9000 ! 2 3 1 -4.8000 ! 2 3 1 -4.7000 ! 2 36 1 -4.6000 ! 2 3 1 -4.5000 ! 2 3 1 -4.4000 ! 2 3 41 -4.3000 ! 2 3 1 -4.2000 ! 2 3 1 -4.1000 !2 3 1 -4.0000 2 ! 3 1 -3.9000 2 ! 3 1 -3.8000 2 ! 3 1 -3.7000 2 ! 3 1 -3.6000 ! 3 1 -3.5000 ! 3 1 -3.4000 ! 3 1 -3.3000 ! 3 1 -3.2000 ! 3 1 -3.1000 ! 3 1 -3.0000 ! 3 1 5 -2.9000 ! 3 1 2 -2.8000 ! 3 1 2 -2.7000 ! 3 1 52 -2.6000 ! 3 1 2 -2.5000 ! 3 1 2 -2.4000 ! 3 1 2 -2.3000 ! 3 1 2 -2.2000 ! 3 1 2 -2.1000 ! 3 1 2 -2.0000 ! 3 1 2 -1.9000 ! 3 1 2 -1.8000 ! 3 1 2 -1.7000 ! 3 1 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 3 ! 1 2 -0.9000 3 ! 1 2 -0.8000 3 ! 1 2 -0.7000 ! 1 2 -0.6000 ! 1 2 -0.5000 ! 1 2 -0.4000 ! 1 2 -0.3000 ! 1 2 -0.2000 ! 1 2 -0.1000 ! 1 2 0.0000 ! 1 2 3 0.1000 ! 1 2 3 0.2000 !1 2 3 0.3000 ! 2 3 0.4000 4! 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 1 !2 3 1.4000 1 ! 3 1.5000 1 2! 3 1.6000 1 2 ! 36 1.7000 1 2 ! 3 1.8000 41 2 ! 3 1.9000 41 2 ! 3 2.0000 1 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. 1.600 3.200 leaving lderiv eigenvalues of nonlocal potential l= 0 0.259870 3.781857 l= 1 -2.335150 5.910617 l= 2 -1.633656 4.499904 ------------------------------------------------- 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 -5.797492 -1.185157 l= 1 -2.352150 -0.450940 l= 2 -0.437066 -0.035366 eigenvalues of US hamiltonian l= 0 -5.530234 -0.890361 -0.192971 0.354836 l= 1 -3.785499 -0.576785 -0.056884 0.523621 l= 2 -1.183158 -0.194072 0.222677 0.863584 ------------------------------------------------- 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 -5.797498 -1.185454 l= 1 -2.380642 -0.451172 l= 2 -0.437315 -0.035381 eigenvalues of US hamiltonian l= 0 -5.530234 -0.890361 -0.192971 0.354835 l= 1 -3.786468 -0.577014 -0.057009 0.523446 l= 2 -1.183896 -0.194153 0.222576 0.863480 ------------------------------------------------- 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 -5.797553 -1.185594 l= 1 -2.386603 -0.451248 l= 2 -0.437580 -0.035385 eigenvalues of US hamiltonian l= 0 -5.530271 -0.890372 -0.192976 0.354824 l= 1 -3.786636 -0.577058 -0.057032 0.523413 l= 2 -1.184927 -0.194265 0.222431 0.863318