Re: [Wien] Linear constraint and MSR1a

[Luis Ogando]

   Thank you !
  Luis


2015-10-14 16:20 GMT-03:00 Laurence Marks :

> If you mean fix atom(s), yes. General linear constraints, no. There is
> some code to do this with PORT, never used it (& I am on travel).
>
> ---
> 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 Oct 14, 2015 19:21, "Luis Ogando"  wrote:
>
>> Dear Prof. Marks and Wien2k community,
>>
>>Is it possible to use linear constraints for the atomic positions with
>> MSR1a ?
>>All the best,
>>   Luis
>>
>>
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>
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Re: [Wien] Linear constraint and MSR1a

[Laurence Marks]

If you mean fix atom(s), yes. General linear constraints, no. There is some
code to do this with PORT, never used it (& I am on travel).

---
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 Oct 14, 2015 19:21, "Luis Ogando"  wrote:

> Dear Prof. Marks and Wien2k community,
>
>Is it possible to use linear constraints for the atomic positions with
> MSR1a ?
>All the best,
>   Luis
>
>
___
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