Did you update your mkl? Did you compile lapack yourself? As I said before, this is normally a user error. Send one of them to my private email and I will look, beyond that I have no clue.
On Tue, Mar 14, 2023 at 12:07 PM delamora <delam...@unam.mx> wrote: > Thanks Prof. Marks, > > I ran the simple Na BCC and I got > Cholesky INFO = 87 > > Then Lu Hex > Cholesky INFO = 136 > > also Cu FCC > Cholesky INFO = 28 > > So there is something wrong. Before I could run Na and Cu without problem. > I am not mixing 17.1 with 23.1, I just want to fix this problem before I > go forward. > > Pablo > > ------------------------------ > *De:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de > Laurence Marks <laurence.ma...@gmail.com> > *Enviado:* lunes, 13 de marzo de 2023 10:46 p. m. > *Para:* A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> > *Asunto:* Re: [Wien] compiling the WIEN2k 23.1 version > > This is 95% not an indication of something wrong with your computer. The > error is indicating that the 87th row/column of your Hamiltonian is too > similar to another, so the Cholesky decomposition is failing. This most > often occurs if you have a mistake in your case.in1 file, where some of the > linearization energies are too close. If you have a bad potential (density) > I think it can also occur. > > However, without more information it is hard to guess more. Perhaps save > the version that went wrong and recreate it. It may not be safe to mix an > old 17.1 version and 23.1, as some formats have changed. > > -- > Professor Laurence Marks > Department of Materials Science and Engineering, Northwestern University > www.numis.northwestern.edu > "Research is to see what everybody else has seen, and to think what nobody > else has thought" Albert Szent-Györgyi > > On Mon, Mar 13, 2023, 23:33 delamora <delam...@unam.mx> wrote: > > Prof Blaha, > Thank for your reply > When I ran the "siteconfig" it would run without stoping not allowing me > to compile the program, but now it does stop and it allows me to compile > > But there is something wrong in my computer in the earlier 17.1 version > I try to run a system and it stops just after LAPW0; > ---------------------------------- > [pablo@delamora Na-prueb]$ run > LAPW0 END > SECLR4 - Error > grep: lapw2*.error: No such file or directory > > > stop error > [pablo@delamora Na-prueb]$ more lapw1.error > Cholesky INFO = 87 > 'SECLR4' - POTRF (Scalapack/LAPACK) failed. > [pablo@delamora Na-prueb]$ > -------------------------------------- > So what are these errors? It seems that > Scalapack/LAPACK > has been corrupted > > Pablo > > ------------------------------ > *De:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Peter > Blaha <peter.bl...@tuwien.ac.at> > *Enviado:* martes, 7 de marzo de 2023 06:13 a. m. > *Para:* wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at> > *Asunto:* Re: [Wien] compiling the WIEN2k 23.1 version > > > I downloaded the WIEN2k 23.1 version > > I followed the instructions > > > > ...... > > > > ./expand_lapw > > > > .siteconfig_lapw -update ../WIEN2k-21.1/ > > > > but I did not compile it > > so I restarted the procedure from the begining and when I came to this > > last command > > > > .siteconfig_lapw -update ../WIEN2k-21.1/ > > > > it was executed in one step, but I could not compile the program > > So my question is how I compile it > > ????? > You should come into the main menue of siteconfig. Then just press > R (compile/recompile). > > Make sure that ../WIEN2k-21.1 still contains proper WIEN2k_* > configuration files. > > > > > Pablo > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > ------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en <http://www.numis.northwestern.edu> "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi
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