[Wien] compiling the WIEN2k 23.1 version

[delamora]

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<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

On Mon, Mar 13, 2023, 23:33 delamora <delamora at unam.mx<mailto: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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> en nombre de Peter Blaha <peter.blaha at tuwien.ac.at<mailto: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<mailto:wien at zeus.theochem.tuwien.ac.at> <wien at zeus.theochem.tuwien.ac.at<mailto: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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> 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<mailto:peter.blaha at tuwien.ac.at>    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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