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[matthieu verstraete <mjv500@york.ac.uk>]

Hi,

ratsph and the partial density of states have nothing to do with Bader 
(which is contained in the aim code of the abinit package). ratsph defines 
a sphere around an atom in which each wavefunction is projected onto 
Ylm-s. The resulting scalars are used as weights in a full DOS calculated 
with the tetrahedron method, and you get a density of states depending on 
l (in principle someone from Rutgers was generalizing it to l,m as well, 
but I don't know if this is done yet). ratsph must be small enough not to 
see too many deviations from atomic-like wavefunctions, but not so small 
that you don't get any wf weight, or start seeing the pseudopotential too 
much (shouldn't realistically be a problem).

There is no tutorial on the Bader decomposition of the total charge 
density (AIM code, once again, which post-processes abinit _DEN files), 
but the help file http://www.abinit.org/Infos_v5.5/users/aim_help.html
is quite extensive and should suffice.

I think I see where your confusion comes from: in the help for the input 
variable ratsph (http://www.abinit.org/Infos_v5.5/input_variables/vargs.html#ratsph)
both Bader and Hirshfeld are mentioned, but as methods to determine a 
reasonable ratsph for the projection, not because they use the variable.

Matthieu

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
               NEW ADDRESS/TELEPHONE 15/5/2008
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales,                  Phone: +34-943018393
U. del Pais Vasco,                           Fax  : +34-943018390
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Mail : mjv500@york.ac.uk
E-20018 Donostia-San Sebastian, Spain      

http://www-users.york.ac.uk/~mjv500

On Thu, 26 Jun 2008, Patrick B. Hillyard wrote:

> Dear ABINITers,
> In calculating the angular-momentum-resolved partial density of states, I am
> having trouble deciphering the proper sphere radius to use for each atom.
> The Bader surface is obviously non-spherical and has a minimum and maximum
> radius.  Should one of these be used or an average of the two?
> Thanks,
> Pat