I suggest that you recompile/reinstall aim in 21.1, maybe download it
again.
It is not your input, it but must be a problem with your code.
Am 11.11.2022 um 10:59 schrieb 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
<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
<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.ma...@gmail.com
<mailto:laurence.ma...@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.mollaba...@gmail.com <mailto:le.mollaba...@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
<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 <http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Györgyi
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