[Wien] MSR1a X mini

[Peter Blaha]

For sure there can be examples where the old min_lapw is faster, but 
experience is that usually run -min is faster than min_lapw.

I have a different opinion about constraining positions. I'm using this 
very frequently and have no problems with it.
But: don't be surprised if on these constrained atoms at the end some 
forces appear !

On 01/28/2016 02:32 PM, Luis Ogando 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
>
>
>
> _______________________________________________
> 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
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------