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[Anglade Pierre-Matthieu <anglade@gmail.com>]

Hi,

I'm not sure to understand clearly your goals but, for the cell
optimization, have you considered the option optcell 9 ? It may allow
to optimize your cell along direction a and b (for instance to get no
strain in those directions) while optimizing your atoms positions. Or
you could also find convenient to impose a stress instead of a strain
by using "strtarget".

regards

PMA

On Mon, Mar 9, 2009 at 9:05 AM, florine bonald <florine.bonald@gmail.com> 
wrote:
> Dear Abinit users,
>
> Following the Optics lessons, I have managed to reproduce good results for
> the bulk system of mine. Now, I want to calculate the imginaray part of
> dielectric function under strain.
>
> My question is that, if I can calculate the imginary part of dielectric
> function for a system under strain. Please let me know if the following
> procedure is reasonable:
>
> The system is hexagonal and the strain would be in 'Z' direction. It means
> that I want to change the "c" parameter for about 1%.
> Therefore, I change "c" parameter for 1% and change "a" and "b" accordingly
> to keep the initial volume constant. Then I relax the internal coordinates.
> Is that right?
>
> Then for this new system under strain I go through running optics.
>
> Please guide me if what I have said is the righ procedure.
> B.Regards,
> Florin
>
>
>



-- 
Pierre-Matthieu Anglade