[Wien] Bader Analysis for charge transfer

[Peter Blaha]

Probably ok. At least they look consistent.

On 06/27/2013 11:21 AM, alpa dashora wrote:
> Dear prof. Blaha,
>
> Thank you for your reply. Now it is essay for me to understand the input
> file.
>
> I have used the value of theta as 0-pi and phi as 0-2pi. I also used the
> different values of ntheta and nphi as 40 and 60 (in two separate run ).
>
> The calculated charge transfer is as follows:
>
> for Gd: Z=66.0 CHARGE: 65.06579522   0.93420478
> for Al   Z=13.0 CHARGE: 13.46671803  -0.46671803
>
> The results shows that the 0.934 electrons from Gd are transferred to 2
> Al atoms (0.467 on each atom).
>
> Now the charge is converge. Please suggest, these results are alright or
> not?
>
> for the different values of ntheta and nphi (40 and 60), no significant
> change in charge transfer is observed.
>
> thanks in advance.
>
>
>
>
> On Thu, Jun 27, 2013 at 1:10 PM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
>     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
>     ------------------------------__------------------------------__--------------
>     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
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>
>
>
> --
> Alpa Dashora
>
>
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
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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