[Wien] Bader's aim

[Laurence Marks]

With respect to the second question, you can get an estimate of the
nett charge on an atom from the output at the bottom of the output
from case.outputaim (if you are running just one atom); I've never
tested using it for more than one atom. Please note that I
deliberately said "estimate of the nett charge". There are two reasons
for this:
1) The Bader charge, which is what the code approximates, is a useful
measure, but it is not really something that you can measure
experimentally. It is probably safest to only use it as a comparative
measure.
2) The calculation is quite hard to do numerically with a reasonable
degree of accuracy. In addition to needing a very well converged
density (with LM's beyond just 6) the numerical errors can be
relatively severe. I would not want to trust the values to more than
0.01 electrons.

On Fri, Apr 4, 2008 at 3:09 PM, John Appleton <banger_deep at yahoo.com> wrote:
> Dear users,
>
> I would like to know if case.inaim input for Bader's
> AIM program in WIEN2k can be run for several atoms
> at once. The input below as provided in the user manual
> is for one atom but I would like to apply it to several
> atoms in my structure.
> Secondly, how does one get the net charge on an atom
> from case.outputaim.
>
> case.inaim
> ==================================================
> SURF
> 1                          atom (including multiplicity) to integrate
> 20 0.0 1.5707963267949     theta, 20 points, from zero to pi/2
> 20 0.7853980 2.35619       phi, from pi/4 to  3 pi/4  (depends on
> symmetry!!)
> 0.07 0.8 4                 step along gradient line, rmin (when reached it
> assumes the gradient line ends at the atom), every 4th step it checks wether
> gr.path is behing/in front an already found surface
> 1.65 0.1                    initial R for search, step (a.u)
> 3 3 3                      nshell
> IRHO                       "INTEGRATE" rho
> WEIT                       WEIT (surface weights are available in
> case.surf), NOWEIT if surface put int by hand
> 30                         30 radial points outside min(RMIN,RMT)
> END
> ===================================================================.
>
>
>
>
>
>
>
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>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED