[Wien] Stress

[Laurence Marks]

I believe it was implimented by a student of Claudia  Ambrosch-Draxl,
but not fully integrated into Wien2k. I agree with the implied idea:
it would be useful to have.

On Fri, Jul 22, 2011 at 7:02 AM,  <tran at theochem.tuwien.ac.at> wrote:
> The formalism for the LAPW basis set exists:
> http://dx.doi.org/10.1016/S0038-1098(02)00181-3
>
> but I think that nobody has tried to implement it into WIEN2k.
>
> On Fri, 22 Jul 2011, David Tompsett wrote:
>
>> Dear All,
>>
>> Has anyone ever tried to implement the calculation of the stress tensor into
>> Wien? Is there something in the method that prevents its calculation?
>>
>> I read the Nielsen PRB 32, 3780 (1985) where stress calculation is described
>> for local functionals. There are 5 contributions in equation 30 of that
>> paper. Is any in particular difficult for LAPW methods?
>>
>> Many thanks,
>> David Tompsett.
>>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
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Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi