[Wien] calculate ionic charge

[puday at iitk.ac.in]

Dear Prof. Blaha and wien2k users,

How to calculate Badder charge for individual atoms in unit cell using
wien2k?

For reproducibility I am calculating Bader's charge for "Ba" in  BaNi2P2
unit cell.

Here I am using the following input file for AIM.

BaNi2P2.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
============================================================================

After running AIM I am getting case.outpotaim which contains critical
points and the only information about charge is the following

:PARABOLIC  for IND-ATOM   1  Z= 56.0  CHARGE:  54.72830094   1.27169906
:CUBESPLINE for IND-ATOM   1  Z= 56.0  CHARGE:  54.72829336   1.27170664
:RHOTOT     for IND-ATOM   1  Z= 56.0  CHARGE:  54.72829200   1.27170800


In the journal paper people have calculated "Bader charge" for "Ba" as
8.721 e in BaNi2P2.

My question is how do you get the information of "Bader charge" from this
output? Please give me some suggestion on this matter.


Regards,
Uday Bhanu Paramanik
Dept.of Physics
IIT Kanpur
India