The ABINIT Users Mailing List ( CLOSED )

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

ok perfect. So AIM can continue on its way as normal.

Thanks Joe

Matthieu

On Tue, Oct 6, 2009 at 5:21 PM, Josef Zwanziger <jzwanzig@gmail.com> wrote:
> 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
>>
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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