[Pw_forum] Supercell in GWW calculations

[Mehmet Topsakal]

Supercell ???

As far as I know, GWW is ONLY for gamma-point calculations. So if you are
studying finite molecules, only relevant parameter is the vacuum distance.

For periodic systems, you can try YAMBO (http://www.yambo-code.org) to
obtain quasi-particle energies and band structure....

Regards,



On Sat, Oct 23, 2010 at 5:35 PM, shudong wang <sd.wang000 at gmail.com> wrote:

> Dear developers:
> I confused about the size of supercell in GWW calculations. What the
> supercell should I use,2x2x2 or 3x3x3 ....? Does it must be used in the GWW?
>
>
> Thanks in advance!
>
> S. D. Wang
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 

Mehmet Topsakal  (Ph.D. Student)
UNAM-Institute of Materials Science and Nanotechnology.
Bilkent University. 06800 Bilkent, Ankara/Türkiye
Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365
UNAM-web  : www.nano.org.tr
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20101023/d16d4921/attachment.html>