[Wien] mixer crash

[Laurence Marks]

You have not provided enough information for me or anyone else to even
start to guess. Please follow the  *"Nettiquette"* with much more
information. For instance RKMAX, K-pts, functional, gmax, oversampling,
output of check_lapw...

---
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 Tue, Dec 6, 2022, 20:12 Karel Vyborny <vybornyk at fzu.cz> wrote:

> Dear Wien2k users,
> the following problem occurs only for version 21.1 while the SCF cycle
> converges in 16 steps using version 14.2; I'm trying to converge the total
> energy of FeRh in antiferromagnetic phase (so as to compare it to the
> ferromagnetic one later) and I'm using the attached .struct and .inst
> files. The first cycle runs without any trouble, and at the end of the
> second one, mixer complains "error during read, unit 33" which is the
> .broyd2001 file. The file mixer.error says... well, "Error in MIXER". The
> same happens if I take the converged density from version 14 and try to
> continue converging (say with stricter criteria) in the new version.
>   I know that between versions 14 and 21 (or today), mixer was
> substantially improved but was not able to figure out what was going
> wrong now. Other systems run just fine on my installation and any advice
> would be appreciated!
>
> Best regards,
>
> KV
>
>
> --- x ---
> dr. Karel Vyborny
> Fyzikalni ustav AV CR, v.v.i.
> Cukrovarnicka 10
> Praha 6, CZ-16253
> tel: +420220318459
>
> _______________________________________________
> Wien mailing list
> 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20221206/6ab9866d/attachment.htm>