Dear Peter, I compared it with the last original brj.f. You really made substantial changes. Thank you very much for your nice effort on brj.f.
I recompiled the lapw0 replacing your new brj.f file. But, unfortunately, our case stopped at the first cycle with the following error in lapw0: ?LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image????????????? PC??????????????? Routine??????????? Line??????? Source???????????? lapw0????????????? 000000000040AA28? brj_?????????????????????? 46? brj.f lapw0????????????? 0000000000479D44? vxclm2_?????????????????? 534? vxclm2.f lapw0????????????? 0000000000482859? xcpot1_?????????????????? 365? xcpot1.f lapw0????????????? 000000000043A7D7? MAIN__?????????????????? 1696? lapw0.F lapw0????????????? 0000000000403D3C? Unknown?????????????? Unknown? Unknown libc.so.6????????? 000000350A41EB1D? Unknown?????????????? Unknown? Unknown lapw0????????????? 0000000000403C39? Unknown?????????????? Unknown? Unknown We run the mbj for diamond, and found that the problem is not only for our case. It stops with the above error for any other simple cases. I again copied the old brj.f and recompile the lapw0, and fond that it works properly for the diamond and the other simple cases, but for our case. Any comments will be highly appreciated. Thank you again, With my best regards for you, Saeid. --- On Fri, 10/15/10, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote: From: Peter Blaha <pbl...@theochem.tuwien.ac.at> Subject: Re: [Wien] mbj on Diamond To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> Date: Friday, October 15, 2010, 4:38 AM 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/ -------------------------------------------------------------------------- -----Inline Attachment Follows----- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101023/7862b0e4/attachment.htm>
