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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">I am trying to simulate a single Xe atom in a structure as attached. This is designed in such so that the atom is a single isolated system (just like in gas). I also referred to the thread
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-August/019719.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-August/019719.html</a><br>
<br>
<o:p></o:p></p>
<p class="MsoNormal">My interest is to observe the M4,5 peak, which means n=3 l=2 by simulating the ELNES.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am having the following issues. Have been working around with this issue for the last 10 days with no idea of how to find the correct method.<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:l2 level1 lfo3">When I am using prec 1, 4 number of k points are generated and I am getting an ELNES plot. But as this is an isolated atom (not repetitive), I should use only 1 k point.
<i>However, with 1 kpoint, I am not getting any ELNES (in both without HDLO and with HDLO ).</i>
<o:p></o:p></li></ol>
<p class="MsoListParagraph"><o:p> </o:p></p>
<ol style="margin-top:0in" start="2" type="1">
<li class="MsoListParagraph" style="margin-left:0in;mso-list:l2 level1 lfo3">When I am using 4 kpoints as suggested by prec 1, there is a sharp drop after the first major edge, as shown in the pdf available in the link below. Our guess is that it is not counting
some of the unoccupied orbitals. <br>
<br>
Hence, I did two things. Try with higher emax in .in1 file and also include HDLO (init_lapw -prec 1 -hdlo) in the initialisation. But none of that helped.
<o:p></o:p></li></ol>
<p class="MsoListParagraph"><o:p> </o:p></p>
<p class="MsoListParagraph">I was wondering if there is a proper way to add some more unoccupied orbitals in my calculations and how to do the same.
<o:p></o:p></p>
<p class="MsoListParagraph"><o:p> </o:p></p>
<p class="MsoListParagraph">Here is the link to the ELNES results with different emax values
<br>
<br>
<a href="https://ubarcelona-my.sharepoint.com/:b:/g/personal/pnandi_ub_edu/EbLDZItmvHZNqNLiLQvVY_kBITabARpMTWRHupGcgjzC2w?e=ht419E"><span style="color:blue;background:#F3F2F1;mso-ligatures:none;text-decoration:none"><img border="0" width="16" height="16" style="width:.1666in;height:.1666in" id="Picture_x0020_5" src="cid:image001.png@01DAC40D.3B6D03B0" alt="pdf icon"></span><span class="MsoSmartlink"> https://ubarcelona-my.sharepoint.com/:b:/g/personal/pnandi_ub_edu/EbLDZItmvHZNqNLiLQvVY_kBITabARpMTWRHupGcgjzC2w?e=ht419E</span></a><br>
<br>
Any kind of help would be highly appreciated. <br>
<br>
<br>
Regards<br>
Pranjal <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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