<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">[Mg₃Ni₂₀B₆-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><p style="font-size:small;font-family:arial,helvetica,sans-serif;margin-bottom:0.0001pt;line-height:normal"></p></span></div></div></div></div></div></div>
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