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<p>Dear WIEN2k users,</p>
<p> I am trying to calculate the plasma frequency for a magnetic system.</p>
<p> I find that if the calculation is with spin-orbit then the 'up' and 'dn' values are the same, so I tried the CrO2 system;</p>
<p><br>
</p>
<p>a=b=4.36A</p>
<p>c=2.897</p>
<p>angles=90</p>
<p>group: 136 (P 42/m n m)</p>
<p><br>
</p>
<p>This is a half metal compound, that is, there is a gap in the minority spin (in this case, in other systems the gap is in the mayority spin)</p>
<p><br>
</p>
<p>The plasma frequency squared is proportional to the electronic component of the conductivity, so the plasma frequency shoud be cero for the down spin;<br>
</p>
<p><br>
</p>
<p>runsp -orb<br>
CrO2.outputjointup- w_p_xx w_p_zz [eV]<br>
CrO2.outputjointup- 1.4563 0.9833<br>
CrO2.outputjointdn- 0.0000 0.0000</p>
<p><br>
</p>
<p>so far it is fine....<br>
</p>
<p><br>
</p>
<p>but when the spin-orbit coupling is includded then</p>
<p><br>
</p>
<p>runsp -orb -so<br>
CrO2.outputjointup- 4.6663 3.5413<br>
CrO2.outputjointdn- 4.7557 3.3685</p>
<p><br>
</p>
<p>which is inconsistent with the fact that there is a gap in the 'dn' spin<br>
</p>
<p><br>
</p>
<p>Now, the funny thing is that if I calculate with spin-orbit coupling (runsp -orb -so) from the start then the 'up' and 'dn' values are exactly the same.</p>
<p><br>
</p>
<p>Here the calculation is not very accurate, that is,</p>
<p>RxK=7 with 100 k-points </p>
<p><br>
</p>
<p>But with a more accurate calculation the same inconsistencies are found.</p>
<p><br>
</p>
<p> Saludos</p>
<p><br>
</p>
<p> Pablo de la Mora<br>
<br>
</p>
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