The ABINIT Users Mailing List ( CLOSED )

[Josef Zwanziger <jzwanzig@gmail.com>]

The PAWDEN file is formatted precisely the same way as the DEN file.
So, whenever you would input DEN, just input PAWDEN.

Joe

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 Tue, Oct 6, 2009 at 10:15 AM, Daojian Cheng <chengdaojian@gmail.com> wrote:
> Dear users,
>
> Since Abinit 5.7, it is possible to output the full physical density in PAW,
> using the input variable pawprtden.  Then I got the _PAWDEN files using
> pawprtden =1.  Now, I want to get the charge transfer by using the 
> AIM(Bader)
> analysis.  My question is that how to deal with the _PAWDEN file using
> AIM(Bader)?  Before AIM(Bader) was only designed to deal with the *_DEN 
> file,
> is it right?  Could you give me some suggestions?
>
> Thanks very much for your help.
>
> Cheng Daojian
> chengdaojian@gmail.com
> 2009-10-06
> ----------------------------------------
> Address: Physique des Solides Irradiés et des Nanostructures,
> CP234, Université Libre de Bruxelles, Bd Du Triomphe, B-1050 Bruxelles,
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> E-mail: chengdaojian@gmail.com; dcheng@ulb.ac.be
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