<div dir="ltr"><p class="MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri,"sans-serif""><span style="font-size:12pt;line-height:115%;font-family:"Times New Roman","serif"">Dear Prof. Laurence Marks and all,</span></p>
<p class="MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri,"sans-serif""><span style="font-size:12pt;line-height:115%;font-family:"Times New Roman","serif"">> cannot reproduce your
results.</span></p>
<p class="MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri,"sans-serif""><span style="font-size:12pt;line-height:115%;font-family:"Times New Roman","serif"">In addition to the previous link: <a href="https://www.mediafire.com/file/o6ceodngk93mh72/aim.rar/file" style="color:blue" target="_blank">https://www.mediafire.com/file/o6ceodngk93mh72/aim.rar/file</a></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri,"sans-serif""><span style="font-size:12pt;line-height:115%;font-family:"Times New Roman","serif"">I have uploaded the initialize file
to: <a href="https://www.mediafire.com/file/3tb9hg2i09fn5ez/batio3.tar/file" style="color:blue" target="_blank">https://www.mediafire.com/file/3tb9hg2i09fn5ez/batio3.tar/file</a>
</span></p>
<p class="MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri,"sans-serif""><span style="font-size:12pt;line-height:115%;font-family:"Times New Roman","serif"">The calculation has been performed by <span style="color:black">WIIEN2k_21.1. For “x aim” both 21.1
and 18.2 were used.</span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri,"sans-serif""><span style="font-size:12pt;line-height:115%;font-family:"Times New Roman","serif"">> I ran them with both 21.1
and a pre-release version of 22.1 and the results are almost the same.</span></p>
<p class="MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri,"sans-serif""><span style="font-size:12pt;line-height:115%;font-family:"Times New Roman","serif"">Thank you.</span></p>
<p class="MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri,"sans-serif""><span style="font-size:12pt;line-height:115%;font-family:"Times New Roman","serif"">>If you look at your *.outputaim,
it is clear that something is badly<br>
wrong.</span></p>
<p class="MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri,"sans-serif""><span style="font-size:12pt;line-height:115%;font-family:"Times New Roman","serif"">That’s right.</span></p>
<p class="MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri,"sans-serif""><span style="font-size:12pt;line-height:115%;font-family:"Times New Roman","serif"">>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?</span></p>
<p class="MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri,"sans-serif""><span style="font-size:12pt;line-height:115%;font-family:"Times New Roman","serif"">I cannot find the source of the error.
Would you please guide me?</span></p>
<p class="MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri,"sans-serif""><span style="font-size:12pt;line-height:115%;font-family:"Times New Roman","serif";color:black">Leila
Mollabashi</span></p></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Nov 4, 2022 at 11:53 PM Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">I cannot reproduce your results. I ran them with both 21.1 and a<br>
pre-release version of 22.1 and the results are almost the same. They<br>
are<br>
<br>
Rhombohedral Cell<br>
../Ba.aim::RHOTOT for IND-ATOM 1 Z= 56.0 CHARGE: 54.48948 Z<br>
- Charge: 1.51052<br>
../O.aim::RHOTOT for IND-ATOM 3 Z= 8.0 CHARGE: 9.24294 Z -<br>
Charge: -1.24294<br>
../Ti.aim::RHOTOT for IND-ATOM 2 Z= 22.0 CHARGE: 19.77893 Z<br>
- Charge: 2.22107<br>
<br>
Your cubic cell<br>
Ba.aim::RHOTOT for IND-ATOM 1 Z= 56.0 CHARGE: 54.47591 Z -<br>
Charge: 1.52409<br>
O.aim::RHOTOT for IND-ATOM 3 Z= 8.0 CHARGE: 9.25386 Z -<br>
Charge: -1.25386<br>
Ti.aim::RHOTOT for IND-ATOM 2 Z= 22.0 CHARGE: 19.74700 Z -<br>
Charge: 2.25300<br>
<br>
If you look at your *.outputaim, it is clear that something is badly<br>
wrong. Look at the end and you will see that there are NaN values, and<br>
earlier some warnings about the radii. Please check that you have the<br>
values in your case.inaim correct. Maybe there is something wrong with<br>
the clmsum/*.in* files etc that you used?<br>
<br>
On Fri, Nov 4, 2022 at 2:25 PM leila mollabashi <<a href="mailto:le.mollabashi@gmail.com" target="_blank">le.mollabashi@gmail.com</a>> wrote:<br>
><br>
> Dear Wien2k developers and users,<br>
><br>
> I would like to calculate Bader charges in BaTiO3. The input and output files are uploaded to <a href="https://www.mediafire.com/file/o6ceodngk93mh72/aim.rar/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/o6ceodngk93mh72/aim.rar/file</a> for your kind consideration.<br>
><br>
> 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:<br>
><br>
> Ba: 2.91, Ti: 2.68, O: 0.299<br>
><br>
> 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<br>
><br>
> Then, to improve the results, I increased the LM in the original calculation with no optimistic effect.<br>
><br>
> Accidently, I found that the Bader charges of BaTiO3 can be perfectly improved using “x aim” of WIIEN2k_18.2 as follows:<br>
><br>
> Ba: 1.52, Ti: 2.23, O: -1.25<br>
><br>
> 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.<br>
><br>
> 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?<br>
><br>
> 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.<br>
><br>
> Would you, please, have a look at this issue and let us know the source of the above discrepancy?<br>
><br>
> Sincerely yours,<br>
><br>
> Leila Mollabashi<br>
><br>
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<br>
<br>
<br>
-- <br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a><br>
"Research is to see what everybody else has seen, and to think what<br>
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</blockquote></div>