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Re: [abinit-forum] PAW

From: "Nuno A. G. Bandeira" <nuno.bandeira@ist.utl.pt>
To: forum@abinit.org
Subject: Re: [abinit-forum] PAW
Date: Tue, 14 Mar 2006 12:50:18 +0000

Marc Torrent wrote:

And the pseudization is not norm-conserving ; the density you project does not have the right norm ! (you forget the compensation charge).

Of course, you do not have this problem using norm-conserving pseudopotential.

This is a feature to be implemented ; in a future version the code will print a warning.

The actual goal was to get a projected DOS onto osmium not the total DOS but I'm glad you warn me that it's not possible.

--
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student @ IST,Lisbon
--

PAW, Nuno A. G. Bandeira, 03/09/2006
- Re: [abinit-forum] PAW, Marc Torrent, 03/14/2006
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    - Re: [abinit-forum] PAW, Marc Torrent, 03/14/2006
      - Re: [abinit-forum] PAW, Nuno A. G. Bandeira, 03/14/2006
      - Re: [abinit-forum] PAW, Marc Torrent, 03/14/2006
        
        Re: [abinit-forum] PAW, Nuno A. G. Bandeira, 03/14/2006
        
        Re: [abinit-forum] PAW, Nuno A. G. Bandeira, 03/14/2006
        
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        Re: [abinit-forum] PAW, Marc Torrent, 03/15/2006
        
        Re: [abinit-forum] PAW, Nuno A. G. Bandeira, 03/15/2006
      - Re: [abinit-forum] PAW, Nuno A. G. Bandeira, 03/14/2006