<div dir="ltr"><div>Dear Prof. Blaha,</div><div><br></div><div>Thank you so much for your insights!</div><div><br></div><div>Here is what I did. </div><div><br></div><div>I set the charge convergence at 0.0000001, with 50 iterations, I have for </div><div>machine 1</div><div>has</div><div><br></div><div>:DIS : CHARGE DISTANCE ( 0.0000000 for atom 2 spin 1) 0.0000000<br>-------------------------------------------</div><div>machine 2</div><div><br></div><div>:DIS : CHARGE DISTANCE ( 0.0000000 for atom 1 spin 1) 0.0000001</div><div><br></div><div>Eigenenergies are</div><div><br></div><div> 57 0.555640059910 0.55363321799308D-03<br> 58 0.555640061603 0.55363321799308D-03<br> 59 0.740271026751 0.00000000000000D+00<br> 60 0.740271028515 0.00000000000000D+00<br> 61 0.748205005635 0.00000000000000D+00<br> 62 0.748205006555 0.00000000000000D+00<br>-------------------------------------------------------------------</div><div></div><div> 57 0.555640058339 0.55363321799308D-03<br> 58 0.555640061273 0.55363321799308D-03<br> 59 0.740271025639 0.00000000000000D+00<br> 60 0.740271027711 0.00000000000000D+00<br> 61 0.748205004954 0.00000000000000D+00<br> 62 0.748205005071 0.00000000000000D+00</div><div><br></div><div>Should I do an energy convergence as well?</div><div><br></div><div>Thanks a lot!</div><div><br></div><div>Guoping</div><div><br></div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Fri, Dec 19, 2025 at 1:54 PM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Convergence could be the reason that eigenvalues differ by 10**-6 Ry and <br>
of course also the eigenvectors ....<br>
<br>
<br>
Am 19.12.2025 um 19:48 schrieb Laurence Marks:<br>
> Sorry Peter, this is not working on the DFT eigenvectors and convergence <br>
> is not relevant. It is doing a SVD of {YY+lamdba*SY}} to generate a <br>
> Penrose-Moore pseudoinverse. The vectors of an SVD are not unique within <br>
> a phase term.<br>
> <br>
> On Fri, Dec 19, 2025 at 12:41 PM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> <br>
> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>>> wrote:<br>
> <br>
> "different results":<br>
> I'd expect it is either not fully self-consistent for the<br>
> quantity/accuracy of interest (do on both computers 100 more<br>
> iterations), or different hardware (AVXxx, different cpu, cache, ...),<br>
> software like mkl-, ifort- versions or compiler options or ...<br>
> <br>
> <br>
> <br>
> Am 19.12.2025 um 17:35 schrieb Guoping Zhang:<br>
> > Dear Profs. Blaha and Marks and wien users,<br>
> ><br>
> > I have a question on how the new Mixer is implemented as it gives me<br>
> > different results on different computers. Different results mean<br>
> that<br>
> > the eigenvalues differ by 10^-6 ry, so the wavefunctions are even<br>
> > worse. I am using wien2k_13 version, but there is no difference for<br>
> > newer versions.<br>
> ><br>
> ><br>
> > In FprojmemR1m.F, call DGESVD gets SVD of Vect, but SVD normally<br>
> > produces an arbitrary sign for U and VT for the same Vect like<br>
> > vect 1 1 1.7542057564<br>
> > vect 1 2 1.7522638412<br>
> > vect 2 1 1.7441856025<br>
> > vect 2 2 1.7425017533<br>
> ><br>
> > In one case, my U is<br>
> ><br>
> ><br>
> > debug3c.outputm:MMT91 U VT 1 1 -0.7091042206 <br>
> -0.7074733729<br>
> > debug3c.outputm:MMT91 U VT 1 2 -0.7051036834 <br>
> -0.7067399994<br>
> > debug3c.outputm:MMT91 U VT 2 1 -0.7051036834 <br>
> -0.7067399994<br>
> > debug3c.outputm:MMT91 U VT 2 2 0.7091042206 <br>
> 0.7074733729<br>
> ><br>
> > Another case has<br>
> ><br>
> > debug11.outputm:MMT91 U VT 1 1 0.7091042206 <br>
> 0.7074733728<br>
> > debug11.outputm:MMT91 U VT 1 2 -0.7051036834 <br>
> 0.7067399994<br>
> > debug11.outputm:MMT91 U VT 2 1 0.7051036834 <br>
> -0.7067399994<br>
> > debug11.outputm:MMT91 U VT 2 2 0.7091042206 <br>
> 0.7074733728<br>
> ><br>
> > I run 4 iterations to activate the mixer. When I diff case.scf,<br>
> these two<br>
> > cases have no difference to the last digit,<br>
> ><br>
> > But after the mixing, it differs a lot though the total energy is the<br>
> > same (which is not my interest).<br>
> ><br>
> > My questions are (1) whether the new mixer finally uses some products<br>
> > like (U x VT) to generate the new charge density, and (2) whether you<br>
> > have examples that I use to verify this arbitrary sign does not<br>
> matter.<br>
> ><br>
> > Thank you so much in advance!<br>
> ><br>
> > Best wishes,<br>
> ><br>
> > Guoping<br>
> ><br>
> ><br>
> > _______________________________________________<br>
> > Wien mailing list<br>
> > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a> <http://<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
> > SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/" rel="noreferrer" target="_blank">http://www.mail-archive.com/</a><br>
> <a href="http://wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">wien@zeus.theochem.tuwien.ac.at/index.html</a> <<a href="http://www.mail-" rel="noreferrer" target="_blank">http://www.mail-</a><br>
> <a href="http://archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br>
> <br>
> -- <br>
> -----------------------------------------------------------------------<br>
> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>><br>
> WWW: <a href="http://www.imc.tuwien.ac.at" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a> <<a href="http://www.imc.tuwien.ac.at" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a>> <br>
> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a> <<a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a>><br>
> -------------------------------------------------------------------------<br>
> <br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a> <http://<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/" rel="noreferrer" target="_blank">http://www.mail-archive.com/</a><br>
> <a href="http://wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">wien@zeus.theochem.tuwien.ac.at/index.html</a> <<a href="http://www.mail-" rel="noreferrer" target="_blank">http://www.mail-</a><br>
> <a href="http://archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br>
> <br>
> <br>
> <br>
> -- <br>
> Emeritus Professor Laurence Marks (Laurie)<br>
> Northwestern University<br>
> Webpage <<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a>> and Google Scholar link <br>
> <<a href="http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en" rel="noreferrer" target="_blank">http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a>><br>
> "Research is to see what everybody else has seen, and to think what <br>
> nobody else has thought", Albert Szent-Györgyi<br>
> <br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
-- <br>
-----------------------------------------------------------------------<br>
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
-------------------------------------------------------------------------<br>
<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>