The ABINIT Users Mailing List ( CLOSED )

[Josef Zwanziger <jzwanzig@gmail.com>]

Hi,

In the PAW case, the output from prtden is the valence pseudocharge
density plus the PAW compensation charge. The output of pawprtden is
the all-electron valence charge density, inside and outside the PAW
spheres.  The pawprtden output is what you should be using for AIM. My
colleague Vincent Chevrier has used AIM extensively in ABINIT, he may
be able to give you some tips for AIM.

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 Wed, Aug 26, 2009 at 6:54 AM, <chengdaojian@gmail.com> wrote:
> Dear All,
>
> I want to get effective atomic charges and apply them in my molecular 
> dynamics
> simulation.  So I should use the  prtden to print the density and deal it 
> with
> AIM(Bader).  My case is the PAW (usepaw=1) calculation using  ABINIT version
> v5.6.  However,  from version v5.7, it is possible to  output the full 
> physical
> density in PAW using the input variable pawprtden.
> My questions:
> 1) Should I re-calculate my case using  ABINIT version v5.7?
> 2) How to get effective atomic charge of each atom using AIM(Bader)? The
> AIM(Bader) can display the Bader charge of each atom.
>
> Any help will be greatly appreciated.
>
> Daojian Cheng
>
> ----------------------------------------
> Address: Physique des Solides Irradiés et des Nanostructures,
> CP234, Université Libre de Bruxelles, Bd Du Triomphe, B-1050 Bruxelles,
> Belgium
> tel +32-2-650.57.36, fax +32-2-650.52.27
> E-mail: chengdaojian@gmail.com; dcheng@ulb.ac.be
> ----------------------------------------
>
>