Please correct the typo "brj.j" to "brj.f". The query is not affected by this typographic slip.
Quoting Kamil Klier <kk04 at Lehigh.EDU>: > Dear Prof. Blaha, > > Your attached brj.j triggers the following error message after a > crash in our CFN-BNL environment: > > ******************************************************************************************************* > LAPW0 END > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PC Routine Line Source > lapw0 000000000040A79E brj_ 37 brj.f > lapw0 000000000047338D vxclm2_ 534 vxclm2.f > lapw0 000000000047B565 xcpot1_ 365 xcpot1.f > lapw0 00000000004393FA MAIN__ 1696 lapw0.F > lapw0 0000000000403A1C Unknown Unknown Unknown > libc.so.6 000000370E01D994 Unknown Unknown Unknown > lapw0 0000000000403929 Unknown Unknown Unknown > ******************************************************************************************************** > > However, the file brj.j_current, which I am now attaching, does not > crash in the same runs, although the covergence is very slow. > > This prompts the questions: > > Q1: What's wrong with the attached brj.f_current ? > > Q2: For my curiosity, what does the parameter "ir" do ? [I have > attempted to trace it in vxclm2.f,also attached, where it is > referenced, but the calls to BRJ do not include ",ir" as you suggest] > > The runs involved are 128 atom supercells of ZnO with various > dopants. The 'regular scf' converges well, the slow convergence > occurs in the mBJ runs with option 28 in *in0 and 50 in *in0_grr, > even though the PRATT option in *inm is used. > > I believe I have the latest version of WIEN2k, 10.2. > > Regards, > > Kamil Klier > > Quoting Peter Blaha <pblaha at theochem.tuwien.ac.at>: > >> 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/ >> -------------------------------------------------------------------------- >> > > > > ---------------------------------------------------------------- > This message was sent using IMP, the Internet Messaging Program. > > ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.