[Wien] Bader analysis understanding

[puday at iitk.ac.in]

Dear Peter Blaha and WIEN2K users,

I want to calculate the charge on individual atoms inside unit cell using
"Bader analysis". How does one get the net charge on an atom from
"case.outputaim" ?

I am using the following input file for "Bader analysis"

 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
===================================================================.

Regards,
Uday
Dept.of Physics
IIT Kanpur
India