[Wien] Bader charge

[Laurence Marks]

I cannot reproduce your results. I ran them with both 21.1 and a
pre-release version of 22.1 and the results are almost the same. They
are

Rhombohedral Cell
../Ba.aim::RHOTOT     for IND-ATOM   1  Z= 56.0  CHARGE:  54.48948  Z
- Charge:   1.51052
../O.aim::RHOTOT     for IND-ATOM   3  Z=  8.0  CHARGE:   9.24294  Z -
Charge:  -1.24294
../Ti.aim::RHOTOT     for IND-ATOM   2  Z= 22.0  CHARGE:  19.77893  Z
- Charge:   2.22107

Your cubic cell
Ba.aim::RHOTOT     for IND-ATOM   1  Z= 56.0  CHARGE:  54.47591  Z -
Charge:   1.52409
O.aim::RHOTOT     for IND-ATOM   3  Z=  8.0  CHARGE:   9.25386  Z -
Charge:  -1.25386
Ti.aim::RHOTOT     for IND-ATOM   2  Z= 22.0  CHARGE:  19.74700  Z -
Charge:   2.25300

If you look at your *.outputaim, it is clear that something is badly
wrong. Look at the end and you will see that there are NaN values, and
earlier some warnings about the radii. Please check that you have the
values in your case.inaim correct. Maybe there is something wrong with
the clmsum/*.in* files etc that you used?

On Fri, Nov 4, 2022 at 2:25 PM leila mollabashi <le.mollabashi at gmail.com> wrote:
>
> Dear Wien2k developers and users,
>
> I would like to calculate Bader charges in BaTiO3. The input and output files are uploaded to https://www.mediafire.com/file/o6ceodngk93mh72/aim.rar/file for your kind consideration.
>
> I have run a PBE-GGA calculation using 1000 k-points, RMTKmax =7, Gmax = 12 (Bohr)-1 employing WIIEN2k_21.1 and then executed “x aim” by the third part of case.inaim from SRC_templates. The calculated charges are:
>
> Ba: 2.91, Ti: 2.68, O: 0.299
>
> The results cannot satisfy the stoichiometry of the compound because of the positive charge wrongly calculated for O, i.e., 2.91+2.68+3*0.299=6.487 != 0
>
> Then, to improve the results, I increased the LM in the original calculation with no optimistic effect.
>
> Accidently, I found that the Bader charges of BaTiO3 can be perfectly improved using “x aim” of WIIEN2k_18.2 as follows:
>
> Ba: 1.52, Ti: 2.23, O: -1.25
>
> The above results, as calculated by the older version 18.2, not only give a negative value for the charge of oxygen but also perfectly lead to zero taking the stoichiometry of the compound into account, i.e., 1.52+2.23+3*(-1.25) = 0.
>
> For sure, I checked the 14 and 16.1 versions of the WIEN2k code and found correct results the same as WIIEN2k_18.2. This shows that most likely something is different in the older versions WIIEN2k_18.2, WIIEN2k_16.1, and WIIEN2k_14 compared to the latest version WIIEN2k_21.1?
>
> I also checked LaCrO3, and found the same dissonancy. The Bader charges were calculated for LaCrO3 to be La: 2.08, Cr: 1.65, O:  -1.24  in Ref. [Energy Environ. Sci., 2011, 4, 4933]. These results also correctly lead to zero approximately: 2.08+1.65+3*(-1.24) ~ 0.01.
>
> Would you, please, have a look at this issue and let us know the source of the above discrepancy?
>
> Sincerely yours,
>
> Leila Mollabashi
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Györgyi