[Wien] Bader charge

Fri Nov 11 14:23:40 CET 2022

In addition to what Peter said, one comment: your batio3.inaim is
consistent with your 18.2 outputaim, but the angle ranges are
different for your 21.1 outputaim. You also have used low accuracy
numbers (not that many decimal points). However, this should not
matter due to the symmetry.

Please check that you did use the inaim/clmsum for 21.1

On Fri, Nov 11, 2022 at 3:59 AM leila mollabashi
<le.mollabashi at gmail.com> wrote:
>
> 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
>> >
>> > _______________________________________________
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>> > Wien at zeus.theochem.tuwien.ac.at
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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
>> _______________________________________________
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>
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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