[Wien] calculate ionic charge

[Peter Blaha]

The Bader charge you obtained in WIEN2k is +1.27; which is at least 
"reasonable". Everybody knows, that Ba can be azt most +2, so a Bader 
charge of 8.x seems strange ???

PS: You must most likely fix your input. Please sudy the meaning of 
these two lines and adjust it to your symmetry (or use no symmetry, i.e. 
run theta from 0 - pi; and phi from 0 - 2pi, but this may need a denser 
grid)
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!!)


Am 01.09.2011 10:57, schrieb 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
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671