forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] GW calculations

From: fabrizio cleri <fcleri@yahoo.it>
To: forum@abinit.org
Subject: Re: [abinit-forum] GW calculations
Date: Fri, 2 Sep 2005 12:42:49 +0200 (CEST)
Domainkey-signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.it; h=Message-ID:Received:Date:From:Subject:To:In-Reply-To:MIME-Version:Content-Type; b=4M5lWRCqL2eSOQpDQu1LBNyxAsm4hFVkX6HRZI93h/PYQPqlNhE6PEVknbYYySUhMg2KlVK2xlwFKWPqlCT4WvqsKJ3QyOQxd7nvsCnqJsauBqBRhMpUAXnPKzOFMeDPpfDMdRGP7F+17GUsCvG6i1alHlT2dLvXvSql8l2nYL8= ;

--- valerio.olevano@polytechnique.fr ha scritto:

> I insist that the mentioned warning should be
> eliminated
> since the result continues to be correct even
> if the parity is not a symmetry of the system.
>
>

Indeed, as I privately pointed out to Valerio, the GW
results from Abinit 4.4.4 are correct also for SiC
(non centrosymmetric), when the proper values for cut
offs, number of plane waves, number of bands etc, are
selected (In my previous calculations, I was
erroneously using the same convergence parameters of
Si in the SiC calculations, and this was not enough to
get reasonable results).

Therefore, the warning should be removed.

fc

___________________________________
Yahoo! Messenger: chiamate gratuite in tutto il mondo
http://it.beta.messenger.yahoo.com

Re: [abinit-forum] GW calculations, fabrizio cleri, 09/02/2005