[Pw_forum] phonon calculation for optimized geometry

[Hanyu]

dear mohnish :
I think you should check it carefully again. I don't think it should
be happen. In fact, the stress of scf and vc-relax should be the same.
but if the stress is not the hydrostatic pressure, the result is not
be believed. you have to relax the structure until the stress of the
phase is what you want.

best regards.

Hanyu

On Sun, Apr 18, 2010 at 11:16 AM, mohnish pandey <mohnish.iitk at gmail.com> wrote:
> Dear users,
>                   I want to do phonon calculation for some structures, but
> after geometry optimization when I am using optimized geometry parameters
> for scf calculation there is difference in stress of scf calculation and
> vc-relax calculation which is changing phonon dispersion. Can anybody please
> tell me if there is any option to use the data of relax or vc-relax
> calculation for phonon dispersion.. Or can I doing phonon calculation along
> with relax or vc-relax calculation.?
> Thanks a lot in advance,
>
> --
> Regards,
> MOHNISH,
> -----------------------------------------------------------------
> Mohnish Pandey
> Y6927262,4th Year dual degree student,
> Department of Chemical Engineering,
> IIT KANPUR
> 09235721300
> -----------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>



-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=**=-=**=-=**=-=*=-=*=-=*=-=*=-=*=-
 Hanyu Liu(刘寒雨),
 MS.
 State key  Laboratory of Superhard Materials, Jilin University, China
 Email: liuhanyu08 at mails.jlu.edu.cn    ouuing at gmail.com