[Wien] Bader charge
Peter Blaha
peter.blaha at tuwien.ac.at
Fri Nov 11 12:30:19 CET 2022
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.marks at gmail.com
> <mailto: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 <mailto: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
> <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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
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