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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>
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      <pre wrap="">_______________________________________________
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</pre>
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