<div dir="ltr">Dear Xavier,<div><br></div><div>Thank you for your quick reply. Yes, the compound is metallic experimentally in the full temperature range from 300K to 2K.</div><div><br></div><div>Sincerely,</div><div><br></div><div>Tim H.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jun 12, 2017 at 12:48 PM, Xavier Rocquefelte <span dir="ltr"><<a href="mailto:xavier.rocquefelte@univ-rennes1.fr" target="_blank">xavier.rocquefelte@univ-rennes1.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000"><span class="">
<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="m_-6892717107898360669moz-cite-prefix">Le 12/06/2017 à 18:39, Tim Hackett a
écrit :<br>
</div>
</span><blockquote type="cite"><div><div class="h5">
<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>[Mg<sub>3</sub>Ni<sub>20</sub>B<sub>6</sub>-type,
</span><i><span>cF</span></i><span>116, <i>Fm</i></span><i><span style="font-size:12pt;line-height:150%;font-family:Symbol">-</span></i><span>3<i>m</i> (No.
225)</span><span>]</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="m_-6892717107898360669gmail_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>
</div>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><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:10.0pt;font-family:"Arial",sans-serif;color:black">Timothy A.
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