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.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> > 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@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@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 >
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