<div dir="auto">Three things:<div dir="auto"><br></div><div dir="auto">1. In the second approach where you use different Bader surfaces for up/dn, you have to do the editing for dn, run aim, for up, run aim then take the difference.</div><div dir="auto"><br></div><div dir="auto">2. What is your :MMTOT?</div><div dir="auto"><br></div><div dir="auto">3. PBE is of course problematic for 4f elements such as Gd.<br><br><div data-smartmail="gmail_signature" dir="auto">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jun 27, 2022, 2:07 AM reyhaneh ebrahimi <<a href="mailto:reyhanehebrahimi52@gmail.com">reyhanehebrahimi52@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear Prof. Laurance Marks, Prof. Gerhard Fecher, and Prof. Fabian Tran, </div><div>

Thank you very much for your valuable comments.
I followed your comments and applied them on my compound.<br></div>I would report back my results in the "<a href="https://www.mediafire.com/file/bkkhhio37nse7ef/Ebrahimi-3.pdf/file" target="_blank" rel="noreferrer">https://www.mediafire.com/file/bkkhhio37nse7ef/Ebrahimi-3.pdf/file</a>" address.<br><div>Sincerely yours,</div><div>Reyhaneh Ebrahimi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jun 24, 2022 at 11:45 PM reyhaneh ebrahimi <<a href="mailto:reyhanehebrahimi52@gmail.com" target="_blank" rel="noreferrer">reyhanehebrahimi52@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"><div dir="ltr"><p class="MsoNormal" style="margin:0in 0in 0.0001pt;line-height:27pt;background:rgb(248,249,250);font-family:Calibri,"sans-serif""><span lang="EN" style="font-family:"inherit","serif";color:rgb(32,33,36)"><font size="4">Dear WIEN2k users;</font></span></p>

<p class="MsoNormal" style="margin:0in 0in 0.0001pt;line-height:27pt;background:rgb(248,249,250);font-family:Calibri,"sans-serif""><font size="4"><span lang="EN" style="font-family:"inherit","serif";color:rgb(32,33,36)">Would you please let me know why for an
antiferromagnetic system, as stated in “<a href="https://www.mailarchive.com/wien@zeus.theochem.tuwien.ac.at/msg11651.html" target="_blank" rel="noreferrer">https://www.mailarchive.com/wien@zeus.theochem.tuwien.ac.at/msg11651.html</a>”,
we compare MMI00X with the experimental data? Although we know that MMINIT is always
zero for an antiferromagnetic system, but this does not mean that the
contribution of the magnetic moment of an atom in the interstitial region is
zero. Zero MMINT may be </span><span style="font-family:"inherit","serif";color:rgb(32,33,36)">due to</span><span lang="EN" style="font-family:"inherit","serif";color:rgb(32,33,36)"> the cancellation of MMINIT of
an atom with up spin states and another atom with down spin states. Therefore,
an atom may have the non-zero MMINT in the interstitial region.</span><span style="font-family:"inherit","serif";color:rgb(32,33,36)"> In this case, </span><span lang="EN" style="font-family:"inherit","serif";color:rgb(32,33,36)">MMINT should be summed with
the MMI00X and then compared with experimental data. </span><span><span lang="EN" style="font-family:"inherit","serif";color:rgb(32,33,36)">For example, MMTOT is always zero for anti</span></span><span><span style="font-family:"inherit","serif";color:rgb(32,33,36)">ferromagnetic systems</span></span><span><span lang="EN" style="font-family:"inherit","serif";color:rgb(32,33,36)">, but this does not mean that the magnetic moment of an
atom is zero.</span></span></font></p><p class="MsoNormal" style="margin:0in 0in 0.0001pt;line-height:27pt;background:rgb(248,249,250);font-family:Calibri,"sans-serif""><font size="4"><span><span lang="EN" style="font-family:"inherit","serif";color:rgb(32,33,36)">Thank you very much;</span></span></font></p>

<p class="MsoNormal" style="margin:0in 0in 0.0001pt;line-height:27pt;background:rgb(248,249,250);font-family:Calibri,"sans-serif""><span lang="EN" style="font-family:"inherit","serif";color:rgb(32,33,36)"><font size="4">Sincerely yours</font></span></p>

<p class="MsoNormal" style="margin:0in 0in 0.0001pt;line-height:27pt;background:rgb(248,249,250);font-family:Calibri,"sans-serif""><font size="4"><span lang="EN" style="font-family:"inherit","serif";color:rgb(32,33,36)"> </span><span style="font-family:"inherit","serif";color:rgb(32,33,36)"></span></font></p>

<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-family:Calibri,"sans-serif""><font size="4"> </font></p></div>
</blockquote></div>
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