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<p>Dear All</p>
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<p>I removed RLO and everything is alright.</p>
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<p>O A Yassin<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Osama Yassin <oayassin63@outlook.com><br>
<b>Sent:</b> Sunday, April 30, 2017 3:36:40 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> [Wien] Unexpected value of the plasma frequency for Gold with GGA+SOC!!!</font>
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<p>Dear Prof. Blaha and colleagues,,,</p>
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<p>I 'm trying to reproducing the dielectric function of Gold as reported by <span>
<span itemtype="http://schema.org/Person" itemprop="author" class="nowrap"><span itemprop="name">Kathrin Glantschnig</span><sup>1,2,3</sup></span> and
<span itemtype="http://schema.org/Person" itemprop="author" class="nowrap"><span itemprop="name">Claudia Ambrosch-Drax in:</span></span></span></p>
<p><span><span itemtype="http://schema.org/Person" itemprop="author" class="nowrap"><span itemprop="name"><br>
</span></span></span></p>
<p><span><span itemtype="http://schema.org/Person" itemprop="author" class="nowrap"><span itemprop="name"><a href="http://iopscience.iop.org/article/10.1088/1367-2630/12/10/103048/meta" class="OWAAutoLink" id="LPlnk560647" previewremoved="true">http://iopscience.iop.org/article/10.1088/1367-2630/12/10/103048/meta</a><br>
</span></span></span></p>
<p><span><span itemtype="http://schema.org/Person" itemprop="author" class="nowrap"><span itemprop="name">and from which I quote:</span></span></span></p>
<p><span><span itemtype="http://schema.org/Person" itemprop="author" class="nowrap"><span itemprop="name"></span></span></span></p>
<div>"Relativistic effects also influence the plasma frequency changing from 9.44 to 8.96 eV when taking scalar-relativistic terms into account. The inclusion of SO interaction leads to an additional decrease to 8.81 eV. It now agrees well with a value of 8.83 eV
extracted from experimental data by Cooper <em>et al</em> [<a class="cite hastip tooltipstered" href="http://iopscience.iop.org/article/10.1088/1367-2630/12/10/103048/meta#nj349811bib18" id="fnref-nj349811bib18">18</a>]."<br>
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1- I use Wien2k 16.1 (after fixing the bug related to lapw2 in the DFT+U calculations) to calculate the optical constants of bulk Gold.<br>
2- I followed the user guide (i.e. increasing the maximum energy and setting Rkmax to a higher value ~11). and got the expected value of Wp when using using GGA alone.<br>
2- Upon inclusion of the spin-orbit coupling I got a value ~ 12.6 eV!!!. The inclusion of SOC is expected to reduce the value of Wp but here the opposite happened.
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3- By switching off the SOC and I again got the expected value of Wp when GGA alone is used.<br>
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My question:<br>
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1- Why Wp increases when SOC is included in the optical calculations?. What is wrong<br>
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- the lattice parameter I used is 4.1011 Angstrom.<br>
- a dense mesh of 41x41x41 i used for the optical calculations..<br>
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O A Yassin<br>
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