[Wien] [SPAM?] Re: compiling the WIEN2k 23.1 version

[Laurence Marks]

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 <delamora at 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-bounces at zeus.theochem.tuwien.ac.at> en nombre de
> Laurence Marks <laurence.marks at gmail.com>
> *Enviado:* lunes, 13 de marzo de 2023 10:46 p. m.
> *Para:* A Mailing list for WIEN2k users <wien at 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 <delamora at 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 at delamora Na-prueb]$ run
>  LAPW0 END
> SECLR4 - Error
> grep: lapw2*.error: No such file or directory
>
> >   stop error
> [pablo at delamora Na-prueb]$ more lapw1.error
>  Cholesky INFO =           87
>  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
> [pablo at delamora Na-prueb]$
> --------------------------------------
> So what are these errors? It seems that
> Scalapack/LAPACK
> has been corrupted
>
> Pablo
>
> ------------------------------
> *De:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Peter
> Blaha <peter.blaha at tuwien.ac.at>
> *Enviado:* martes, 7 de marzo de 2023 06:13 a. m.
> *Para:* wien at zeus.theochem.tuwien.ac.at <wien at 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
> >
> > _______________________________________________
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> > Wien at 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.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -------------------------------------------------------------------------
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-- 
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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