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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Dear Peter, <o:p>
</o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Thanks for the reply. I am explaining the steps I did. They are as follows.
<br>
<o:p></o:p></span></p>
<ol style="margin-top:0in" start="1" type="1">
<li class="MsoListParagraphCxSpFirst" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">x nn <o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">x sgroup<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">Use struct-file generated by sgroup? (Usually NO, unless WARNINGS appeared above) – No<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">x symmetry<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">Instgen_lapq (with no spin polarisation)<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">x lstart (PBE GGA - -10Ry charge localisation) - with this there is no charge leakage.
<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">Check LiFePO4.in1_st (Rkmax set at 8)<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">Prepare the input files<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">x kgen (1000 k points)<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">x dstart (checking gmax>gmin)<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">Person spin ploarised calc? (no)<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-bottom:12.0pt;margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">Run scf in parallel mode (convergence criteria 0.0001 Ry) (I also edited the number of machines file)<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">Once the scf is converged, I do the following for the ELOSS<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">Edit .in1 file put the value of MAX L IN WF to 10 and set nbans to 200
<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">x kgen <o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">x lapw 1 -p<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">x lapw2 -fermi – p<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">Edit .inop file (set Emax for matrix elements = 10)<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">x optic -p<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">Edit .injoint file (emax set at 10.00)<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">x joint<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">x kram (with the default values in .inkram)<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">Then I plot the eloss files. <br>
<br>
For the TELNES3<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">Edit .innes file (choose the atom as Li, edge K, n=1, l=0, edge onset 55 ev, energy grid 0 – 100 eV in steps of 0.05 eV, rest I leave it at their default values )<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">.in1, same as step no 7<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">x lapw1 <o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">x telnes3<o:p></o:p></span></li><li class="MsoListParagraphCxSpMiddle" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">x broadening<o:p></o:p></span></li><li class="MsoListParagraphCxSpLast" style="margin-left:0in;mso-add-space:auto;mso-list:l1 level1 lfo1">
<span lang="EN-US">Plot and save<o:p></o:p></span></li></ol>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">The image which you saw in larger mail, the extra peaks are due to Ti in one of them. But no Li signature is found.
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">As instructed, I will check the literature (I had already checked and that is why core hole process came to my mind). I will also check the mailing list to find out how to do it.
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoListParagraphCxSpFirst" style="margin-bottom:12.0pt;mso-add-space:auto">
<span lang="EN-US">It would be helpful if you could kindly comment on anything that I am missing or doing wrong.
<br>
<br>
<o:p></o:p></span></p>
<ol style="margin-top:0in" start="1" type="1">
<li class="MsoListParagraphCxSpMiddle" style="margin-bottom:12.0pt;margin-left:0in;mso-add-space:auto;mso-list:l0 level1 lfo2">
<span lang="EN-US">I tried with higher number of k points, played with the RK Max, Changed the number of Bands, did the same on a supercell (after creating a vacancy). But nothing worked.
<o:p></o:p></span></li></ol>
<p class="MsoListParagraphCxSpMiddle"><span lang="EN-US"><o:p> </o:p></span></p>
<ol style="margin-top:0in" start="2" type="1">
<li class="MsoListParagraphCxSpLast" style="margin-left:0in;mso-add-space:auto;mso-list:l0 level1 lfo2">
<span lang="EN-US">Even when I do the Telness of Li , I only get the details till 15 eV (55+15). I would like to have it for more range from 55-100 eV for example. I want to get a proper Li edge <br>
<br>
Another thing, for the TELNES, I am having issue when I do the SCF in parallel mode (running QTL in parallel mode so: Undefined variable. 0.026u 0.024s 0:03.96 1.0% 0+0k 0+24io 0pf+0). But I think this is due to an older version of Wien2k (found one thread
in the email archive). For the time being, I reran the scf in serial mode to see the results which I have mentioned just before this paragraph.
<o:p></o:p></span></li></ol>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Hope I could explain myself well. Please let me know if you need more information.
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><br>
Thank you. Looking forward to hearing from you. <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">With warm regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Pranjal</span><span style="font-family:"Calibri Light",sans-serif"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<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 <wien-bounces@zeus.theochem.tuwien.ac.at>
<b>On Behalf Of </b>Peter Blaha<br>
<b>Sent:</b> Friday, March 1, 2024 11:01 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] Unable to see Li K edges in ELOSS file. Kindly guide.<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p>You have to tell us exactly the steps you did to get the eloss spectra.<o:p></o:p></p>
<p>What do you mean by that ?<o:p></o:p></p>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">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).
<br>
<br>
<o:p></o:p></p>
</div>
</blockquote>
<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 !<o:p></o:p></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).<o:p></o:p></p>
<p><o:p> </o:p></p>
<p>PS: Read some wien2k papers with ELOSS spectra (even the UG has some references ...; lecture notes from previous workshops, ...<o:p></o:p></p>
<pre>-- <o:p></o:p></pre>
<pre>-----------------------------------------------------------------------<o:p></o:p></pre>
<pre>Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna<o:p></o:p></pre>
<pre>Phone: +43-158801165300<o:p></o:p></pre>
<pre>Email: <a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a> <o:p></o:p></pre>
<pre>WWW: <a href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a><o:p></o:p></pre>
<pre>-------------------------------------------------------------------------<o:p></o:p></pre>
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