<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">I agree with your comments about 2)-3).</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">What I noticed is that telnes3 has as the energy origin the difference in energy between the core state (calculated internally by a clone of lcore using case.inc for occupancies) and the Fermi energy. This number is not output anywhere within telnes3. While it is not hard to do a manual correction afterwards, I argue that this number should be included in the output.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">N.B., there might be another issue if one uses a spin-polarized core hole since x telnes3 uses case.inc; I have not tested but wonder.</div><br><div class="gmail_quote"><div dir="ltr">On Fri, Oct 19, 2018 at 9:39 AM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I'm not running elnes very often, and I also do not really understand <br>
your problem/ or what is not honored. As far as I understand:<br>
<br>
In the input you enter an energy range from zero (=EF) to something.<br>
This means all spectra (of different O-atoms) start at zero and possible <br>
shifts should be evident.<br>
You also enter an edge onset, which could be taken as the corresponding <br>
core eigenvalue-EF (although this is a very bad estimate of the core <br>
binding energy - and excitonic effects will change this also.<br>
<br>
The shift (relative positions) of 2 O-atoms in the same compound could <br>
come from:<br>
<br>
1)different position of O-p states in the conduction band<br>
<br>
2)different core BE<br>
<br>
2)different excitonic effect.<br>
<br>
1) is trivial and should come out of the simulations<br>
<br>
2+3 are much more difficult to estimate. The groundstate core-energies <br>
will most likely not give proper corelevel shifts and no excitons.<br>
<br>
You can do several core hole calculations, which for an insulator are <br>
usually mandatory anyway. The core energies of such calculations are too <br>
low (that would require more half a core-hole), but excitonic effects <br>
might be covered partially.<br>
<br>
<br>
<br>
<br>
On 10/19/18 3:10 PM, Laurence Marks wrote:<br>
> From what I can see, it appears that telnes3 is ignoring the absolute <br>
> energy range that the user inputs. In a case I just ran to look at an O <br>
> K edge it did not matter whether I used 500-530 as the energy range or <br>
> 520-550, in both cases the EELS zero was the same and the spectra looked <br>
> identical. [1]<br>
> <br>
> Of course the absolute edge position is dodgy. However, I am interested <br>
> in relative shifts for different atoms in a single structure. I will <br>
> argue that at a minimum the core energy should be reported in the <br>
> spectrum output file. (I will probably hack my version to do this.)<br>
> <br>
> [1] My energy range got cut to 10 eV as I did not go high enough in <br>
> lapw1, but this should not matter.<br>
> <br>
> -- <br>
> Professor Laurence Marks<br>
> "Research is to see what everybody else has seen, and to think what <br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="m_1443979393707654550gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div></div>