<div dir="auto"><div>Most of your questions are answered in the sources you read; you need to find (experiment) which matches the results. This is not really something where we can give you an answer beyond try.</div><div dir="auto"><br></div><div dir="auto">I suspect you mean something different with "charged". To get +ve Xe it has to be bonded to something like F. Core hole is different.</div><div><br></div><div data-smartmail="gmail_signature">___<br>Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Jun 16, 2024, 07:26 Pranjal Nandi <<a href="mailto:pnandi@ub.edu">pnandi@ub.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div lang="EN-IN" link="blue" vlink="purple" style="word-wrap:break-word">
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<p class="MsoNormal"><span style="font-size:11.0pt">Dear Laurence and Gerhard,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Thank you for your valuable feedback. It means a lot to me.
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I have one follow-up question. It would be great if you could kindly help me with this as well.
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I have a group of Xe atoms (5-6 Xe atoms) and we have two experimental different EELS data (core loss) observation under different experimental conditions. Our guess is that the
differences in the EELS data in the experimental EELS is that in one case The Xe atoms are neutral and in the other they are charged.
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">In the case of simulation, the neutral state is the default state for TELNES.
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">However,
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<ol style="margin-top:0in" start="1" type="1">
<li class="m_-6587831066195903500MsoListParagraph" style="margin-left:0in"><span style="font-size:11.0pt">May I please know how can I charge the system for TELNES?
<br>
<br>
<u></u><u></u></span></li><li class="m_-6587831066195903500MsoListParagraph" style="margin-left:0in"><span style="font-size:11.0pt">I was going through some articles. I think I must remove/add the number of electrons in some file and add/remove the equal
no of electrons in the background. Is this the right way? If not, please suggest the correct method.<br>
<br>
<u></u><u></u></span></li><li class="m_-6587831066195903500MsoListParagraph" style="margin-left:0in"><span style="font-size:11.0pt">If 2 is the correct method, I am confused as to which parameter, and in which file it has to be changed. Could you please
comment. <br>
<br>
<u></u><u></u></span></li><li class="m_-6587831066195903500MsoListParagraph" style="margin-left:0in"><span style="font-size:11.0pt">Maybe this is a bad question, If I add/remove the no of electrons, how do I know from which atom the electron have been removed?
Is there a way to find the charge spread? <u></u><u></u></span></li></ol>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">It would be helpful if you could please guide me as this is the real moto to do the simulations.
<br>
<br>
Thank you. <u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">With warm regards,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Pranjal</span><span style="font-family:"Calibri Light",sans-serif"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">____________________________________________________________________<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">-----Original Message-----<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> On Behalf Of Fecher, Gerhard<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Sent: Saturday, June 15, 2024 8:58 AM<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Subject: Re: [Wien] Confused between TELNES or OPTICS for EELS simulation of Xe atoms.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Maybe no one answered so far as no one understands your questions ?<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">From the energy in 1., I guess you like to investigate the M5,4 edges, that is you excite an electron from the 3d5/2 and/or 3d3/2 core levels into unoccupied states (just above the
Fermie energy).<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">You find the binding energies in case.scfc.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Do you use electrons or photons for the excitation?
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">What method are you thinking about to investigate the core levels:
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">EELS (mostly fixed electron (excitation) energy up to some hundred keV), XAS (varying photon energy in the order of the binding energies), APS (varying electron energy for excitation),
or anything else ?<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">About 2: why do you need to increase Emax to such high values?
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Do you like to excite the electrons into a state mare than 100 eV above the Fermi energy ?<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">If you investigate Xe atoms, why do you have more than one ?<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">About 3: the Wien2k manual tells (page 217 ff.):
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">"The atom number on line 2 (see above) corresponds to a class of equivalent atoms in case.struct.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Equivalent positions n1 to n2 will contribute to the spectrum (default : sum over all atoms in the equivalency class). ..... "<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Maybe XSPEC does the job you are thinking about ?<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Ciao<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Gerhard<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">"I think the problem, to be quite honest with you, is that you have never actually known what the question is."<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<div style="border:none;border-top:solid #e1e1e1 1.0pt;padding:3.0pt 0in 0in 0in">
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
<b>On Behalf Of </b>Laurence Marks<br>
<b>Sent:</b> Sunday, June 16, 2024 12:53 AM<br>
<b>To:</b> A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>><br>
<b>Subject:</b> Re: [Wien] Confused between TELNES or OPTICS for EELS simulation of Xe atoms.<u></u><u></u></span></p>
</div>
<p class="MsoNormal"><u></u> <u></u></p>
<div>
<div>
<p class="MsoNormal">1. Use Telnes<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal">2. Use Telnes as this has the relativistic corrections in it and optic does not. However, for reasonably accurate results you will have to use some form of core hole.<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal">3. If you have multiple types of atoms then you calculate for each and sum. However, the experiments probably have background corrections so are only for individual elements, e.g. the Xe and it's host matrix separately <u></u><u></u></p>
</div>
<div>
<p class="MsoNormal">___<br>
Professor Laurence Marks (Laurie)<br>
Department of Materials Science and Engineering, Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a><br>
"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi<u></u><u></u></p>
</div>
<p class="MsoNormal"><u></u> <u></u></p>
<div>
<div>
<p class="MsoNormal">On Fri, Jun 14, 2024, 20:07 Pranjal Nandi <<a href="mailto:pnandi@ub.edu" target="_blank" rel="noreferrer">pnandi@ub.edu</a>> wrote:<u></u><u></u></p>
</div>
<blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0in;margin-bottom:5.0pt">
<div>
<div>
<p class="MsoNormal">Dear Community,
<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal">Hello.
<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal">Wien2k version 23.2<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal">I am presently working with Xe atoms and I have some doubts regarding the EELS simulation. They are as follows.
<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<ol start="1" type="1">
<li class="m_-6587831066195903500m-232177065485108305msolistparagraph" style="margin-bottom:12.0pt">
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)?<u></u><u></u></li><li class="m_-6587831066195903500m-232177065485108305msolistparagraph" style="margin-bottom:12.0pt">
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.<u></u><u></u></li><li class="m_-6587831066195903500m-232177065485108305msolistparagraph">
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)?
<u></u><u></u></li></ol>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal">Any suggestion would be highly welcome.<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal">Thank you.
<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal">With warm regards,<u></u><u></u></p>
<p class="MsoNormal"><span lang="ES">Pranjal<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES" style="font-size:1.0pt;font-family:"Calibri Light",sans-serif"> </span><span lang="ES"><u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES"> <u></u><u></u></span></p>
</div>
<p class="MsoNormal"><span lang="ES"><br>
<br>
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