[Wien] Bader Analysis for charge transfer

[alpa dashora]

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>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    WWW: http://info.tuwien.ac.at/**
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-- 
Alpa Dashora
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