Sorry Peter, this is not working on the DFT eigenvectors and convergence is
not relevant. It is doing a SVD of {YY+lamdba*SY}} to generate a
Penrose-Moore pseudoinverse. The vectors of an SVD are not unique within a
phase term.On Fri, Dec 19, 2025 at 12:41 PM Peter Blaha <[email protected]> wrote: > "different results": > I'd expect it is either not fully self-consistent for the > quantity/accuracy of interest (do on both computers 100 more > iterations), or different hardware (AVXxx, different cpu, cache, ...), > software like mkl-, ifort- versions or compiler options or ... > > > > Am 19.12.2025 um 17:35 schrieb Guoping Zhang: > > Dear Profs. Blaha and Marks and wien users, > > > > I have a question on how the new Mixer is implemented as it gives me > > different results on different computers. Different results mean that > > the eigenvalues differ by 10^-6 ry, so the wavefunctions are even > > worse. I am using wien2k_13 version, but there is no difference for > > newer versions. > > > > > > In FprojmemR1m.F, call DGESVD gets SVD of Vect, but SVD normally > > produces an arbitrary sign for U and VT for the same Vect like > > vect 1 1 1.7542057564 > > vect 1 2 1.7522638412 > > vect 2 1 1.7441856025 > > vect 2 2 1.7425017533 > > > > In one case, my U is > > > > > > debug3c.outputm:MMT91 U VT 1 1 -0.7091042206 -0.7074733729 > > debug3c.outputm:MMT91 U VT 1 2 -0.7051036834 -0.7067399994 > > debug3c.outputm:MMT91 U VT 2 1 -0.7051036834 -0.7067399994 > > debug3c.outputm:MMT91 U VT 2 2 0.7091042206 0.7074733729 > > > > Another case has > > > > debug11.outputm:MMT91 U VT 1 1 0.7091042206 0.7074733728 > > debug11.outputm:MMT91 U VT 1 2 -0.7051036834 0.7067399994 > > debug11.outputm:MMT91 U VT 2 1 0.7051036834 -0.7067399994 > > debug11.outputm:MMT91 U VT 2 2 0.7091042206 0.7074733728 > > > > I run 4 iterations to activate the mixer. When I diff case.scf, these > two > > cases have no difference to the last digit, > > > > But after the mixing, it differs a lot though the total energy is the > > same (which is not my interest). > > > > My questions are (1) whether the new mixer finally uses some products > > like (U x VT) to generate the new charge density, and (2) whether you > > have examples that I use to verify this arbitrary sign does not matter. > > > > Thank you so much in advance! > > > > Best wishes, > > > > Guoping > > > > > > _______________________________________________ > > Wien mailing list > > [email protected] > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > > -- > ----------------------------------------------------------------------- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Email: [email protected] > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > ------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > -- Emeritus Professor Laurence Marks (Laurie) Northwestern University Webpage <http://www.numis.northwestern.edu> and Google Scholar link <http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en> "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi
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