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Re: Re: [abinit-forum] How to deal with the _PAWDEN file?

From: "Cheng Daojian" <chengdaojian@gmail.com>
To: "forum@abinit.org" <forum@abinit.org>
Subject: Re: Re: [abinit-forum] How to deal with the _PAWDEN file?
Date: Tue, 6 Oct 2009 15:58:39 +0200
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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
>> ----------------------------------------

= = = = = = = = = = = = = = = = = = = =

[abinit-forum] How to deal with the _PAWDEN file?, Daojian Cheng, 10/06/2009
- Re: [abinit-forum] How to deal with the _PAWDEN file?, Josef Zwanziger, 10/06/2009
- <Possible follow-up(s)>
- Re: Re: [abinit-forum] How to deal with the _PAWDEN file?, Cheng Daojian, 10/06/2009
  - Re: Re: [abinit-forum] How to deal with the _PAWDEN file?, matthieu verstraete, 10/06/2009
    - Re: Re: [abinit-forum] How to deal with the _PAWDEN file?, Josef Zwanziger, 10/06/2009
      - Re: Re: [abinit-forum] How to deal with the _PAWDEN file?, matthieu verstraete, 10/06/2009