<div dir="auto">You should check the magnetic moments of the other atom.<div dir="auto"><br></div><div dir="auto">You may also need to check that you have enough sampling for the aim, although an error of 0.4 is unusually large. There is an error guesstimate at the bottom of case.outputaim.<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, 11:57 PM 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"><pre style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0in 0in 0.0001pt;font-size:10pt;font-family:"Courier New""><span style="font-family:"Times New Roman","serif"">Dear Prof. </span><span style="font-size:10.5pt;font-family:"Times New Roman","serif";color:black">Laurance Marks</span></pre>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:Calibri,"sans-serif""><span style="font-family:"Times New Roman","serif"">Thank you very much for your prompt and valuable comments.</span></p>
<pre style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0in 0in 0.0001pt;font-size:10pt;font-family:"Courier New""><span style="font-size:10.5pt;font-family:"Times New Roman","serif";color:rgb(0,32,96)">a)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.</span></pre><pre style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0in 0in 0.0001pt;font-size:10pt;font-family:"Courier New""><span style="font-size:10.5pt;font-family:"Times New Roman","serif";color:black">The difference between up and down spin states for my compound is: </span><span lang="EN" style="font-family:"Times New Roman","serif";color:black">34.02630641 - 26.93459372 = 7.09171269 mu_B.</span><span style="font-size:10.5pt;font-family:"Times New Roman","serif";color:black"></span></pre><pre style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0in 0in 0.0001pt;font-size:10pt;font-family:"Courier New""><span style="font-family:"Times New Roman","serif""> </span></pre><pre style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0in 0in 0.0001pt;font-size:10pt;font-family:"Courier New""><span style="font-family:"Times New Roman","serif"">b)</span><span style="font-size:10.5pt;font-family:"Times New Roman","serif";color:black"> </span><span style="font-size:10.5pt;font-family:"Times New Roman","serif";color:rgb(0,32,96)">What is your :MMTOT?</span><span style="font-size:10.5pt;font-family:"Times New Roman","serif";color:black"></span></pre>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:Calibri,"sans-serif""><span style="font-family:"Times New Roman","serif"">The MMTOT for my compound using PBE-GGA and WIEN2k code is:
7.442925 mu_B</span></p>
<pre style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0in 0in 0.0001pt;font-size:10pt;font-family:"Courier New""><span style="font-family:"Times New Roman","serif"">c)</span><span style="font-size:10.5pt;font-family:"Times New Roman","serif";color:black"> </span><span style="font-size:10.5pt;font-family:"Times New Roman","serif";color:rgb(0,32,96)">PBE is of course problematic for 4f elements such as Gd.</span><span style="font-size:10.5pt;font-family:"Times New Roman","serif";color:black"></span></pre>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:Calibri,"sans-serif""><span style="font-family:"Times New Roman","serif"">I used other approximations for the exchange-correlation functional
such as PBE-GGA+U which are more appropriate for describing the 4f-based
systems. But my results a little bit change compared to the results obtained without
Hubbard parameter. MMTOT using PBE+U (U_eff=6eV) and WIEN2k code is: 7.51 mu_B.</span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:Calibri,"sans-serif""><span style="font-family:"Times New Roman","serif"">But from the above results, I still do not know why there is a
difference between the MMTOT using WIEN2k code and the result of AIM method. As
can be </span><span style="font-family:"Times New Roman","serif"">seen, this difference is </span><span style="font-family:"Times New Roman","serif"">about 0.4 which is mainly caused by
the interstitial magnetic moment in WIEN2k code.</span><span lang="FA" dir="RTL" style="font-family:"Times New Roman","serif""></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:Calibri,"sans-serif""><span style="font-family:"Times New Roman","serif"">Sincerely yours,</span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:Calibri,"sans-serif""><span style="font-family:"Times New Roman","serif"">Reyhaneh Ebrahimi</span></p></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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