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<p>Dear Timothy</p>
<p>The main problem here is that in such intermetallic compound you
must have both itinerant and localized magnetisms which is not so
trivial to treat from DFT and adding an Hubbard correction will
not help. To my point of view the problem can be solved by looking
at the experimental data to better understand which kind of
magnetic properties are expected. Is the compound metallic? <br>
</p>
<p>Best wishes</p>
<p>Xavier <br>
</p>
<br>
<div class="moz-cite-prefix">Le 12/06/2017 à 18:39, Tim Hackett a
écrit :<br>
</div>
<blockquote
cite="mid:CAKCbcxVPfWUMuqU9MNHyknDG4chUGTMA81qSuBOv-SXkhqVd=A@mail.gmail.com"
type="cite">
<div dir="ltr">Greetings Prof. Blaha and all WIEN2k community,
<div><br>
</div>
<div>I have a compound which consists of 29 atoms and is made up
of Nb-Ni-B <span
style="font-size:12pt;line-height:150%;font-family:"Times
New Roman",serif">[Mg<sub>3</sub>Ni<sub>20</sub>B<sub>6</sub>-type,
</span><i><span
style="font-size:12pt;line-height:150%;font-family:"Times
New Roman",serif">cF</span></i><span
style="font-size:12pt;line-height:150%;font-family:"Times
New Roman",serif">116, <i>Fm</i></span><i><span
style="font-size:12pt;line-height:150%;font-family:Symbol">-</span></i><span
style="font-size:12pt;line-height:150%;font-family:"Times New
Roman",serif">3<i>m</i> (No.
225)</span><span
style="font-size:12pt;line-height:150%;font-family:"Times
New Roman",serif">]</span> that has been found
experimentally to be magnetic.</div>
<div> </div>
<div>But in my WIEN2k calculations using GGA and GGA+U with and
without SO coupling, I found almost zero moment on each
element with all formalism.</div>
<div><br>
</div>
<div>I used an RKmax = 7.5 in case.in1 (as per suggestion in the
FAQ), 1000 k points (I also used 2000 and there is no
difference) and I converged with at least 10^-6 for both
energy and charge criteria. </div>
<div><br>
</div>
<div>I searched extensively through the mailing list and have
found no solution on this issue. <br>
</div>
<div><br>
</div>
<div>Please suggest how can I improve my calculations to match
the experimental finding.<br clear="all">
<div><br>
</div>
<div>Best Regards-</div>
-- <br>
<div class="gmail_signature">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr"><span>
<p style="margin:0in 0in
0.0001pt;background-image:initial;background-position:initial;background-repeat:initial"><span
style="font-size:10pt;font-family:Arial,sans-serif;color:black">Timothy
A.
Hackett</span><span
style="font-size:9.5pt;font-family:Arial,sans-serif"></span></p>
<p style="margin:0in 0in
0.0001pt;background-image:initial;background-position:initial;background-repeat:initial"><span
style="font-size:10pt;font-family:Arial,sans-serif;color:black">Assistant
Scientist I</span><span
style="font-size:9.5pt;font-family:Arial,sans-serif"></span></p>
<p style="margin:0in 0in
0.0001pt;background-image:initial;background-position:initial;background-repeat:initial"><span
style="font-size:10pt;font-family:Arial,sans-serif;color:black">Division
of Materials Science & Engineering</span><span
style="font-size:9.5pt;font-family:Arial,sans-serif"></span></p>
<p style="margin:0in 0in
0.0001pt;background-image:initial;background-position:initial;background-repeat:initial"><span
style="font-size:10pt;font-family:Arial,sans-serif;color:black">Ames
Laboratory, Iowa State University, Ames, IA
50011</span></p>
</span><span></span></div>
</div>
</div>
</div>
</div>
</div>
</div>
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<br>
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</blockquote>
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