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[Josef Zwanziger <jzwanzig@gmail.com>]

Yes, PAWDEN and DEN should be the same in this regard. I will look at
the code that makes the PAW part and see if I can spot any problems.

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 4:24 PM, Simon Pesant <simon.pesant@umontreal.ca> 
wrote:
> Dear all,
>
> I am using AIM to compute atomic charges for a spin polarised PAW 
> calculation
> (nspden 2). I used the PAWDEN file with AIM. However, I obtained a total 
> number
> of electrons that is lower than expected, i.e. it does not sum up to the 
> number
> of valence electrons in the pseudopotentials. I also ran the same 
> calculation
> without spin polarisation (nspden 1) and I got a good total number of
> electrons.
>
> Finally, I made the same tests with the DEN file but this time the results 
> for
> nspden 1 and nspden 2 were identical.
>
> I know that the DEN file stores the information for a spin polarised
> calculation in two columns : the total density and the spin up density. Is 
> it
> the same for the PAWDEN file?
>
> Sincerely,
> Simon Pesant
> Université de Montréal