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<p class="MsoNormal">Dear Community, <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Hello. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Wien2k version 23.2<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am presently working with Xe atoms and I have some doubts regarding the EELS simulation. They are as follows.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<ol style="margin-top:0in" start="1" type="1">
<li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1">Xe EELS edges are seen at 672 eV. For me to observe this in WIEN2K, I must use the optics package or TELNES3 (I think it is TELNES3)?<br>
<br>
<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1">Once, I used Optics package and increased the emax in injoint to a very high value and the emax in .in1c as well. But the system only calculated for the first 100 eV approximately.
I think I can’t reach 672 eV with Optics package.<br>
<br>
<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1">Now if I do TELNES, it is calculated for each atom. But the problem is the EELS experimental results are a combination of all the atoms. How do I correlate the simulated ELNES of each
atom and the Experimental EELS (single atom simulation vs experimental)? <o:p></o:p></li></ol>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Any suggestion would be highly welcome.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="mso-ligatures:none;mso-fareast-language:EN-IN">With warm regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ligatures:none;mso-fareast-language:EN-IN">Pranjal<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:1.0pt;font-family:"Calibri Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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