forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] allow

From: Josef Zwanziger <jzwanzig@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] allow
Date: Mon, 16 Mar 2009 11:18:43 -0300
Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=gamma; h=mime-version:in-reply-to:references:date:message-id:subject:from:to :content-type:content-transfer-encoding; b=b6ydH0DbeuvCvosj0l/YlMtuhNSzPImIHJ0/dgC2m5Er53FBvDF84Mzc/SXWP7gcwU A6GqbFCjZw95Jeps5vqc0TTbrdR9vkQXP2w2CWl0zD93QgOS28mNST/mu51GozqcXtSA 2SwVKNNDUrgVGq8J258evaT8t7ftbn4H1EhYE=

Probably by making a supercell of BC and then replacing B's by A's in
random places. Expect this to be a very time-consuming task as you
will have to check carefully for systematic artifacts of the remaining
symmetry, size of supercell, relaxation, etc etc.

On Mon, Mar 16, 2009 at 11:12 AM, mourad <mbarki_mourad@yahoo.com> wrote:
> Dear users,
> I want to calculate for example the gap of AxB1-xC,how can I introduce the
> x in
> abinit.
>

--
Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Atlantic Region Magnetic Resonance Centre
Dalhousie University
Halifax, NS B3H 4J3 Canada
tel: +1 (902) 494-1960
fax: +1 (902) 494-1867
web: http://jwz.chem.dal.ca
jzwanzig@gmail.com, jzwanzig@dal.ca

[abinit-forum] allow, mourad, 03/16/2009
- Re: [abinit-forum] allow, Josef Zwanziger, 03/16/2009
- Re: [abinit-forum] allow, Anglade Pierre-Matthieu, 03/16/2009