<div dir="ltr"><p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif">Dear Prof. Peter Blaha, </p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif">Thank you very much for your accurate and
informative reply.</p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="color:rgb(68,114,196)">> As stated in the UG, for an
integration of the spin density in the</span></p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="color:rgb(68,114,196)">>atomic basins you should use:</span></p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="color:rgb(68,114,196)">>x aim -dn</span></p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="color:rgb(68,114,196)">>Of course, the inaim file must
contain the integration directives.</span></p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="color:rgb(68,114,196)">>You do not need to
run x aim and x aim -dn and take some</span></p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="color:rgb(68,114,196)">difference. Just
x aim -dn is enough.</span></p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif">We executed the “x aim -dn” and found the “:RHOTOT
for X Z” to be very close to the “:MMI00X” for every X in the unit cell.</p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif">Therefore, since there is a one to one
correspondence between “:RHTOT for X Z” and “:MMI00X”, one expects that “:MMINIT” is zero or at
least negligible. It seems that the space of the lattice is almost filled by
the atomic basins, thanks to Prof. Gerhard Fecher for his nice “space filling” idea. </p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif">However, “:MMINT:<span dir="RTL"></span><span dir="RTL"></span><span lang="AR-SA" dir="RTL"><span dir="RTL"></span><span dir="RTL"></span>"</span><span dir="LTR"></span><span dir="LTR"></span><span dir="LTR"></span><span dir="LTR"></span>
is found to be around 0.8 mu_B which is about 0.1*<span dir="RTL"></span><span dir="RTL"></span><span lang="AR-SA" dir="RTL"><span dir="RTL"></span><span dir="RTL"></span>"</span><span dir="LTR"></span><span dir="LTR"></span><span dir="LTR"></span><span dir="LTR"></span>:MMI001<span dir="RTL"></span><span dir="RTL"></span><span lang="AR-SA" dir="RTL"><span dir="RTL"></span><span dir="RTL"></span>"</span><span dir="LTR"></span><span dir="LTR"></span><span dir="LTR"></span><span dir="LTR"></span>. Although “:MMIINT”, consistent with the
comment of Prof. Fabien Tran and its informed Ref. [PRB, 102, 024407 (2020)], is about one order of magnitude smaller than “:MMI001”,
its contribution is not negligible. Thus, it is unclear where the unignorable contribution
of “:MMINT:<span dir="RTL"></span><span dir="RTL"></span><span lang="AR-SA" dir="RTL"><span dir="RTL"></span><span dir="RTL"></span>"</span><span dir="LTR"></span><span dir="LTR"></span><span lang="AR-SA"><span dir="LTR"></span><span dir="LTR"></span> </span>came
from which orbital of which atom<span dir="RTL"></span><span dir="RTL"></span><span lang="AR-SA" dir="RTL"><span dir="RTL"></span><span dir="RTL"></span>.</span><span dir="LTR"></span><span dir="LTR"></span><span lang="AR-SA"><span dir="LTR"></span><span dir="LTR"></span> </span></p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="color:rgb(68,114,196)">>Whether the
"interstitial" moments are positive or negative depends a</span></p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="color:rgb(68,114,196)">lot on the system and also on the
chosen RMT values.</span></p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="color:rgb(68,114,196)">For instance for 3d elements, the
delocalized 4s states have opposite</span></p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="color:rgb(68,114,196)">polarization than the 3d electrons.
Thus basically the interstital</span></p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="color:rgb(68,114,196)">moment is "negative".
However, when you select very small spheres, the</span></p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="color:rgb(68,114,196)">3d moments are not fully confined
inside spheres and may contribute to a</span></p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="color:rgb(68,114,196)">positive interstitial moment.The
magntude of rmts change a littel our the "interstitial" moments</span>.</p>
<p class="MsoNormal" style="margin:0in 0in 8pt;line-height:107%;font-size:11pt;font-family:Calibri,sans-serif">Accordingly
we changed the RMT values, and noticed, in agreement with the comment of Prof. <span style="font-size:12pt;line-height:107%;font-family:"Times New Roman",serif">Laurence Marks</span>, that the “:MMINT”
a little bit increases as RMT decreases.<span style="font-size:12pt;line-height:107%;font-family:"Times New Roman",serif"></span></p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif"> </p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="color:rgb(68,114,196)">>Plot a spin-density to get more
insights about its distribution</span></p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif">To this end, should we compare spin up and down
of electron densities to insight more about distribution? For example, form Fig.
7 of this paper <a href="https://sciold.ui.ac.ir/~sjalali/papers/P2019.2.pdf" target="_blank" style="color:rgb(5,99,193)">https://sciold.ui.ac.ir/~sjalali/papers/P2019.2.pdf</a>, we can say that Ce
has no spin up densities in the interstitial region?</p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif">Sincerely yours,</p>
<p class="MsoNormal" style="line-height:106%;margin:0in 0in 8pt;font-size:11pt;font-family:Calibri,sans-serif">Sharhbano Rahimi</p></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jun 23, 2022 at 11:31 AM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</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">As stated in the UG, for an integration of the spin.density in the <br>
atomic basins you should use:<br>
<br>
x aim -dn<br>
<br>
Of course, the inaim file must contain the integration directives.<br>
<br>
You do not need to run x aim and x aim -dn and take some <br>
difference. Just x aim -dn is enough.<br>
<br>
Whether the "interstitial" moments are positive or negative depends a <br>
lot on the system and also on the chosen RMT values.<br>
For instance for 3d elements, the delocalized 4s states have opposite <br>
polarization than the 3d electrons. Thus basically the interstital <br>
moment is "negative". However, when you select very small spheres, the <br>
3d moments are not fully confined inside spheres and may contribute to a <br>
positive interstitial moment.<br>
<br>
Plot a spin-density to get more insights about its distribution.<br>
<br>
Am 23.06.2022 um 16:50 schrieb Laurence Marks:<br>
> I do not think that there is a unique definition of interstitial <br>
> magnetic moments for each atom -- in APW+lo methods the interstitial <br>
> states extend over the whole cell.<br>
> <br>
> The best I can think of is to use the Bader charge, i.e. use "x aim" and <br>
> "x aim -dn", take the difference (to spin resolve) then compare to the <br>
> :MM for the relevant atom.<br>
> <br>
> (N.B., "x aim -up" does not look right.)<br>
> <br>
> WRT your other questions, the sign of the spin without -so or a magnetic <br>
> field is not well defined, you can multiply all by -1 and nothing in the <br>
> density/energy will change.<br>
> <br>
> The interstitial components do not have to have the same sign, and often <br>
> do not. Sometimes one spin state is more delocalized, hence more in the <br>
> interstitial.<br>
> <br>
> --<br>
> Professor Laurence Marks<br>
> Department of Materials Science and Engineering, Northwestern University<br>
> <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a>><br>
> "Research is to see what everybody else has seen, and to think what <br>
> nobody else has thought" Albert Szent-Györgyi<br>
> <br>
> On Thu, Jun 23, 2022, 9:26 AM shahrbano rahimi <br>
> <<a href="mailto:shahrbanorahimi60@gmail.com" target="_blank">shahrbanorahimi60@gmail.com</a> <mailto:<a href="mailto:shahrbanorahimi60@gmail.com" target="_blank">shahrbanorahimi60@gmail.com</a>>> wrote:<br>
> <br>
> Dear WIEN developers and users:<br>
> <br>
> Please let me know:<br>
> <br>
> How I can find the interstitial magnetic moment (MMINT) per atom in a ferromagnetic system with two kinds of magnetic atoms? What is the sign of interstitial magnetic moment (MMINT) per atom? Is it similar to the sign of the MMI of that atom?<br>
> <br>
> Best Regards,<br>
> Shahrbano Rahimi<br>
> <br>
> <br>
> <br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
> SEARCH the MAILING-LIST at:<br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br>
> <br>
> <br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300<br>
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a><br>
-------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>