[Wien] MSR1a X mini

[Laurence Marks]

It's is not impossible, but my intuition is that it is more likely with
hard problems involving d or f electrons.

And, yes, I don't think it is good to fix the bulk, and don't expect it to
save time.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Jan 28, 2016 07:33, "Luis Ogando" <lcodacal at gmail.com> wrote:

> Dear Wien2k community (and specially Prof. Marks),
>
>    Is there any situation where the "old" "mini" may present a better
> performance than "MSR1a" or this is an almost impossible situation ?
>    I am working with III-V semiconductors and their heterostructures.
> Sometimes I am trying to optimize the heterostructure fixing the atomic
> positions in the "thick" layer using the correspondent optimized bulk
> values. If I remember correctly, Prof. Marks has criticized this procedure.
> Would this significantly affect the heterostructure optimization ?
>    All the best,
>                 Luis
>
>
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