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[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

can AIM deal with the fact that the full density is input? Normally it
needs core densities to supplement the abinit _DEN file.

Matthieu

On Tue, Oct 6, 2009 at 3:58 PM, Cheng Daojian <chengdaojian@gmail.com> wrote:
> Dear Prof. Joe,
>
> I got it. Thank you very much for your fast reply.
>
> Best wishes,
> 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, 
> Belgium
> tel +32-2-650.57.36, fax +32-2-650.52.27
> E-mail: chengdaojian@gmail.com; dcheng@ulb.ac.be
> Office: Campus de la Plaine, Bat. NO, niveau 3
> CP234, Université Libre de Bruxelles, Bd Du Triomphe, B-1050 Bruxelles, 
> Belgium
> ----------------------------------------
> ============ 2009-10-06 15:46:22 ============
>>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,
>>> Belgium
>>> tel +32-2-650.57.36, fax +32-2-650.52.27
>>> E-mail: chengdaojian@gmail.com; dcheng@ulb.ac.be
>>> Office: Campus de la Plaine, Bat. NO, niveau 3
>>> CP234, Université Libre de Bruxelles, Bd Du Triomphe, B-1050 Bruxelles,
>>> Belgium
>>> ----------------------------------------
>
> = = = = = = = = = = = = = = = = = = = =
>
>
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Prof. Matthieu Verstraete

Universite de Liège
Institut de Physique, Bat. B5, 3/7
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium

Phone : +32 4 366 90 17
Fax   : +32 4 366 36 29

Mail : matthieu.jean.verstraete@gmail.com