[Wien] Bader Analysis for charge transfer

[Peter Blaha]

Are you sure that the that and phi meshes are ok ??

 > 20 0.0 1.5707963267949
 > 20 0.7853980 2.35619

In particular phi looks very special (can be ok for a certain 
site-symmetry), but is dangerous, if you do not understand the meaning.

Without symmetry, theta should run from 0-pi and phi from 0-2pi

If you have eg. a mirror-plane normal to z at the corresponding atomic 
site (check outputs) you can restrict theta to pi/2. Note, this can be 
different for different atoms in your cell.

In addition, check the "20". It might be too low, but should not lead to 
such large errors.

Make sure your density is well converged (RKmax). Otherwise 
discontinuities at RMT could produce wrong integration basins.

And finally: in rare cases, non-nuclear maxima could occur, so that some 
charge is in a "basin" ("atomic region") where no atom is located...

On 06/27/2013 08:49 AM, alpa dashora wrote:
> Dear Wien2k  users,
>
> I am trying to analyse charge transfer in DyAl2. I ran the AIM program,
> the case.inaim and case.outputaim are as follows:
>
> *case1:*
> _case.inaim_
>
> SURF
> 1
> 20 0.0 1.5707963267949
> 20 0.7853980 2.35619
> 0.07 0.8 4
> 1.65 0.1
> 3 3 3
> IRHO
> WEIT
> 30
> END
>
> _Case.outputaim_
>
> RHOINTE (Quadrature)            0.3870539    : VOLUME   123.720711
>
> RHTOT     for IND-ATOM       1    Z=66.0   CHARGE: 65.01531973   0.98468027
>
> it shows charge transfer of 0.98468027 e-
>
> *in case 2:*
> in case.inaim, in 2nd line I replaced 1 by 3 (for Al)
>
> _case.outputaim_
>
> RHOINTE (Quadrature)            1.05493994    : VOLUME   109.659051
>
> RHTOT     for IND-ATOM       3    Z=13.0   CHARGE: 13.08344247   -0.08344247
>
>
> The results shows that the charge transfer is from Dy to Al. The the
> total charge transfer is not zero.
>
> Is these results are correct or not?
>
> Kindly help me to understand these results. Structure file is also
> enclosed herewith.
>
> With regards,
>
>
>     --
> Alpa Dashora
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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