The ABINIT Users Mailing List ( CLOSED )

["Chen, Zhifan" <ZChen@cau.edu>]

Thanks

-----Original Message-----
From: Josef Zwanziger [mailto:jzwanzig@gmail.com] 
Sent: Thursday, December 17, 2009 4:49 PM
To: aromero@qro.cinvestav.mx
Cc: forum@abinit.org
Subject: Re: [abinit-forum] assign the charge to the particle

I think the least biased way to investigate charges around atoms is to
use AIM, though of course on the converged density AFTER the
calculation is done. Assigning charge to the atoms before the
calculation starts is more or less like saying that you know what the
answer is supposed to be...

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, Dec 17, 2009 at 5:31 PM, Aldo Humberto Romero
<aromero@qro.cinvestav.mx> wrote:
> As Adam has clearly explain, the electronic density is obtained through the
> energy minimization. If the charge localization around a given atom
> is in that ground state, it is up to the system to decide. It is hard to
> say that
> in advance. We have done calculations with charged systems and by using
> Wannier function analysis, we have concluded how the charged was localized
> in the right place, but it was after the minimization. As far I know, you
> can not
> constraint the minimization to have the charge in a given atom. Maybe, it
> would
> be possible in a quantum chemical calculation but I do not have any
> experience.
>
> Regards
>
> -aldo.
>
>
> -> Hi, everyone
> ->     I need assign the charge to the individual atom, positive or
> -> negative. Can any one give me a hint? The parameter charge is defined
> -> the total charge for the unit cell. I need give the charge for certain
> -> atom.
> ->
> -> Thanks
> ->
> -> Zhifan Chen
> ->
> ->
>
>
> --
>
> Prof. Aldo Humberto Romero
> CINVESTAV-Unidad Queretaro
> Libramiento Norponiente 2000
> CP 76230, Queretaro, QRO, Mexico
> tel: 442 211 9909
> fax: 442 211 9938
>
> email: aromero@qro.cinvestav.mx
>        aldorome@gmail.com
> www: qro.cinvestav.mx/~aromero
>
>