[Pw_forum] About LDA and GGA

[Seyed Javad Hashemifar]

If I remember correctly, for Si, LDA gives a larger lattice constant than
experiment (I am not sure). As far as I know, it is not guaranteed that LDA
should always underestimates lattice parameters.

Javad Hashemifar

On Mon, Jul 13, 2009 at 5:27 PM, Bipul Rakshit <bipulrr at gmail.com> wrote:

> Dear PWSCF users,
> Generally LDA underestimate the lattice constant and GGA overestimate
> it. But is it possible that for some materials, LDA also overestimate
> the lattice constants, when compared with experimental value?
>
> regards
>
> --
> Bipul Rakshit
> Research Fellow,
> Barkatullah University,
> Bhopal 462026,
> MP, India
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
======================================
Seyed Javad  Hashemifar
Physics Department, Isfahan University of Technology
84156-83111 Isfahan, Iran
Tel: +98 311 391 2375     Fax:+98 311 3912376
Email:  hashemifar at cc.iut.ac.ir
Homepage:  http://hashemifar.iut.ac.ir
---------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090713/4c0accfb/attachment.htm