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[<Marc.TORRENT@cea.fr>]

Hi Vincent,
Unfortunately, it is not implemented inside official Abinit package.
I don't know if someone implemented it for his own use (perhaps people 
involved in the PAW+wannier ?).
 
In any case, the formula to implement is simple 
(rho(r)=rho_tild(r)+Sum_ij[rhoij.(phi_i(r)phi_j(r)-tphi_i(r)tphi_j(r))] ),
but you could have grid problems: if you want to use a regular (FFT) grid, it 
probably would be to coarse to be able to represent the sharp behaviour of 
the density.
That's the reason why this density is never expressed.
Also, you'll have to know the "PAW dataset" contains for the AIM 
calculation...
 
Marc Torrent
CEA-Bruyeres-le-Chatel - France
 

________________________________

De: Vincent Chevrier [mailto:vincent.chevrier@dahn.phys.dal.ca]
Date: mer. 17/12/2008 21:12
À: forum@abinit.org
Objet : [abinit-forum] PAW densities and AIM (bader)



Hi folks,

I am doing charge transfer studies using AIM (Bader) on DEN files produced
by PAW calculations.

There is significant charge transfer from the donor (Li) to the acceptor
(it can vary, let's say M). When looking at atom M it appears its boundary
(the boundary delimitates the charge which belongs to it) should go beyond
the PAW cutoff radii of the neighboring Li atoms.

However, the AIM code seems to map the boundary onto the spheres defined
by the cutoff radius of the Li neighbors. This probably occurs because the
DEN file contains the pseudo-density which most likely presents a feature
at the cutoff radius which leads the AIM code to identify it as a
boundary.

All this to say that in this particular case it would be useful to be able
to print the ALL ELECTRON density  from the PAW calculation instead of the
PSEUDO-DENSITY in the DEN files.

-Is this implemented and I haven't been able to find it?
-Has anyone privately implemented this and would be interested in sharing?

if this is not available, Josef Zwanziger might be able to code it and I
would test it with AIM.

Thanks

Vincent Chevrier
PhD Candidate
Physics Dept
Dalhousie University

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