Re: [Wien] MSR1a X mini

[Luis Ogando]

   Dear Prof. Marks and Prof. Blaha,

   Thank you very much for your comments.
   All the best,
  Luis

2016-01-28 12:54 GMT-02:00 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
>>
>>
>>
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>> 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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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>
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Re: [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"  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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Re: [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



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--

  P.Blaha
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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