[Pw_forum] about generating pseudopotential

[Amin Babazadeh]

Dear Dr Paolo & Malgorzata
Thanks a lot for your helps.I will try to do it.
Sincerely yours
Amin

On 10/13/06, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
>
> On Oct 12, 2006, at 11:00 , Amin Babazadeh wrote:
>
> > I want to use the function that Engel and Vosko proposed for
> > exchange-correlation potential {Exact exchange-only  potential
> > and  ....,
> > Phys.Rev  B47 13164 (1993)}  instead of  PW91.
> >
> > I will appreciate if some one help me and tell me if it is possible
> > to change
> > exchange correlation potential in USPP or recommend me a code for
> > generating pseudopotential.
>
> I am not aware of any pseudopotential-generation or electronic-structure
> code using this EV-GGA. if this Engel-Vosko stuff is just a variant
> of GGA
> with a different functional form (I am too lazy to read the
> reference) its
> implementation in quantum-espresso is a straightforward but annoying
> exercise: see Modules/functionals.f90
>
> Paolo
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
AMIN
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20061013/66fbc2ac/attachment.html>