The ABINIT Users Mailing List ( CLOSED )

[Josef Zwanziger <jzwanzig@gmail.com>]

I would suppose that core files would still be needed, though I've
never run AIM. What is contained in PAWDEN is the pseudovalence
density plus the all-electron reconstruction within the PAW spheres of
the VALENCE density. Anything that the PAW data sets treat as "core",
are still core, and are not part of the PAWDEN files. So, if AIM or
any other program needs the spherical cores too, they will have to be
input separately.

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 11:38 AM, matthieu verstraete
<matthieu.jean.verstraete@gmail.com> wrote:
> 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
>