Hi, No, use the attached one. Note: it has one more parameter (ir), thus the calling in vxclm2.f should also be modified and ",ir" should be added to all calls.
Best regards Am 06.11.2010 14:59, schrieb Kamil Klier: > Dear Prof. Blaha, > > Is the brj.f file referred to in this e-mail (attached as brj.f_new) one that > should replace any previous brj.f files (for example, attached as brj.f_old)? > > Regards, > > Kamil Klier > > Quoting Peter Blaha <pblaha at theochem.tuwien.ac.at>: > >> Hi, >> After I got the struct file, I could verify the problem. >> >> As expected, it is again in the SRC_lapw0/brj.f subroutine, >> where one has to find the root of a function. >> >> For strange densities this is numerically non-trivial. >> >> The problem at the nucleus of heavy elements was solved before, but >> here is the problem in the interstitial, when rho is very small and >> also grad-rho, tau and laplace-rho are sufficiently small. >> >> Then the required functions are "nearly" zero (lt. 10^-6) for a range >> of x=10-30; but using x=30 produces a V-xc potential of -100 Ry, >> which is the reason for your "Eigenvalues below zero". >> >> When such problems occur again, please check also case.output0. >> The Fourier coefficients of Vxc must "converge", i.e. (0 0 0) should be >> order one, while (0 0 30) should be order 10^-5 . >> >> The attached subroutine brj.f should fix these problems (at least your case >> converges >> smoothly). >> >> Dear All, >> >> >> >> We are performing the mbj calculations for a carbon based compound. >> According to the usersguide there are three SCF cycles for mbj calculations: >> first a regular calculations >> within LDA/GGA (we use the PBE-GGA here), second one more cycle run_lapw ?NI >> ?i 1 , and third the mbj run after changing the potential energy functional >> indxc=28 in case.in0 and >> index=50 in case.in0_grr. >> >> Here we call the regular SCF cycles C1.scf, second one-more SCF cycle as >> C2.scf, and the third the mbj as cycle C3.scf. >> >> The first regular cycle and the second run_lapw ?NI ?i 1 are converged >> smoothly. However, the third mbj cycle is stopped at lapw2 in its second >> iteration. >> >> We analyzed the problem to find the source of the error. The result is given >> below, where the C2.scf line refers to the last :ITE of the second one more >> SCF cycle, and the >> C3.scf refers to the first :ITE of the third mbj run: >> >> >> >> C2.scf::NTO033: TOTAL CHARGE IN SPHERE 1 = 3.9781366 >> >> C3.scf::NTO033: TOTAL CHARGE IN SPHERE 1 = 2.4250427 >> >> >> >> C2.scf::CTO033: TOTAL CHARGE IN SPHERE 1 = 3.9781254 >> >> C3.scf::CTO033: TOTAL CHARGE IN SPHERE 1 = 3.9470631 >> >> >> >> C2.scf::DIS : CHARGE DISTANCE ( 0.0000355 for atom 33 spin 1) 0.0000136 >> >> C3.scf::DIS : CHARGE DISTANCE ( 1.8978668 for atom 25 spin 1) 1.5016586 >> >> >> >> C2.scf::NEC01: NUCLEAR AND ELECTRONIC CHARGE 366.00000 365.98257 1.00005 >> >> C3.scf::NEC01: NUCLEAR AND ELECTRONIC CHARGE 366.00000 365.98171 1.00005 >> >> >> >> C2.scf::FER : F E R M I - ENERGY(TETRAH.M.)= 0.21390 >> >> C3.scf::FER : F E R M I - ENERGY(TETRAH.M.)= -1.44751 >> >> >> >> The result clearly shows that there is a jump in :NTO, :DIS, and :FER (But >> in :CTO) after changing the functional to index=28. >> >> >> >> -- >> >> P.Blaha >> -------------------------------------------------------------------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 >> Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ >> -------------------------------------------------------------------------- >> > > > > ---------------------------------------------------------------- > This message was sent using IMP, the Internet Messaging Program. > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -------------------------------------------------------------------------- -------------- next part -------------- A non-text attachment was scrubbed... Name: brj.f Type: text/x-fortran Size: 3718 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101108/773f9a89/attachment.f>
