[Wien] Bader charge

[leila mollabashi]

Dear Prof. Laurence Marks and all,

> cannot reproduce your results.

In addition to the previous link:
https://www.mediafire.com/file/o6ceodngk93mh72/aim.rar/file

I have uploaded the initialize file to:
https://www.mediafire.com/file/3tb9hg2i09fn5ez/batio3.tar/file

The calculation has been performed by WIIEN2k_21.1. For “x aim” both 21.1
and 18.2 were used.

> I ran them with both 21.1 and a pre-release version of 22.1 and the
results are almost the same.

Thank you.

>If you look at your *.outputaim, it is clear that something is badly
wrong.

That’s right.

>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?

I cannot find the source of the error. Would you please guide me?

Leila Mollabashi

On Fri, Nov 4, 2022 at 11:53 PM Laurence Marks <laurence.marks at gmail.com>
wrote:

> 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
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
> --
> 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20221111/f990433a/attachment.htm>