forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] Gd PAW data

From: Josef Zwanziger <jzwanzig@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Gd PAW data
Date: Thu, 11 Feb 2010 20:47:29 -0400
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=TWLbYUr4NozSp23oxmyBCztL+jSqNH9mUWp/bica1te7Ln5xf8Q1zim/eXwckO+SyX JjvTU/5hGShk+pkdewuAoypBaOisOCYOMBmyW14w7TnsGgzWXblx3MMr4hRtDA4dMY51 GDbzWxD9SkFOotB3/EeuoiyJHz/NV288JCS1w=

But...the 4f electrons are the least bound, and therefore the most
likely to participate in the bonding. I don't see how they can be
ignored, but maybe someone else has a different view.

Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Nuclear Magnetic Resonance Research Resource (NMR-3)
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

On Thu, Feb 11, 2010 at 7:48 PM, Anurag Chaudhry
<anuragchaudhry@yahoo.co.uk> wrote:
> Hello Everyone,
>
> I am interested in doing calculations for few Gd compounds. I found that
> the ABINIT PAW data table has pseudopotentials for both GGA and LDA
> functionals. However I am keen to use Gd pseudopotential with 4f electrons
> treated as core.
>
> can anyone provide Gd PAW atomic data with such a configuration ?
>
> thanks and regards,
> Anurag
>
>

[abinit-forum] Gd PAW data, Anurag Chaudhry, 02/12/2010
- Re: [abinit-forum] Gd PAW data, Josef Zwanziger, 02/12/2010
  - Re: [abinit-forum] Gd PAW data, Joseph Morillo, 02/12/2010
- Re: [abinit-forum] Gd PAW data, Alain Jacques, 02/12/2010