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<p>You have to tell us exactly the steps you did to get the eloss
spectra.</p>
<p>What do you mean by that ?<br>
</p>
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cite="mid:AS5PR07MB1008474BE3A6ECC7001BEBBECAB5E2@AS5PR07MB10084.eurprd07.prod.outlook.com">
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<p class="MsoNormal">However, despite multiple variations and
calculations, I am unable to see the K edge of Li (55 eV) in
any of them. Could you kindly suggest if there is something I
need to do (read something about core hole excitation but have
no knowledge how to do it or if it is needed in this case).<o:p></o:p><o:p>
<br>
</o:p></p>
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<p>In one of your larger mails, I could see a plot and also a
significant difference between the 2 compounds, so why don't you
see the Li K-edge ??? (EELS and XAS calculations do not yield the
absolute position of the edge (55 eV), but the shape and intensity
of the near-edge region. The plot starts at zero (which is set to
your EF). Compare the shapes !<br>
</p>
<p>Yes, in insulating cases you should use a supercell with a core
hole. This is a bit tricky for Li, since the 1s state is treated
as valence. It can be done with a 2-window ("semicore")
calculation. If I remember correctly, I described this some time
ago in the mailing list (search it).<br>
</p>
<p><br>
</p>
<p>PS: Read some wien2k papers with ELOSS spectra (even the UG has
some references ...; lecture notes from previous workshops, ...<br>
</p>
<pre class="moz-signature" cols="72">--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
WWW: <a class="moz-txt-link-freetext" href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a> WIEN2k: <a class="moz-txt-link-freetext" href="http://www.wien2k.at">http://www.wien2k.at</a>
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