<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-2">
<meta name="Generator" content="Microsoft Exchange Server">
<!-- converted from text --><style><!-- .EmailQuote { margin-left: 1pt; padding-left: 4pt; border-left: #800000 2px solid; } --></style>
</head>
<body>
<meta content="text/html; charset=UTF-8">
<style type="text/css" style="">
<!--
p
{margin-top:0;
margin-bottom:0}
-->
</style>
<div dir="ltr">
<div id="x_divtagdefaultwrapper" dir="ltr" style="font-size:12pt; color:#000000; font-family:Calibri,Helvetica,sans-serif">
<p>Thank you Pavel. I will do accordingly.</p>
<p>Best regards</p>
<p>Ali</p>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Pavel Ondračka <pavel.ondracka@email.cz><br>
<b>Sent:</b> 24 March 2020 10:38:44<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] TELNES calculation</font>
<div> </div>
</div>
</div>
<font size="2"><span style="font-size:10pt;">
<div class="PlainText">Dear Ali,<br>
<br>
please do core holes only for atoms with multiplicity 1 (otherwise you<br>
add multiple core hole at once, and you will get interaction between<br>
them, which is what you want to avoid with the supercell in the first<br>
place)! Just name (number) one oxygen atom for every non-equivalent<br>
oxygen position, so that the symmetry is reduced as needed. Than of<br>
course you do the core hole and TELNES calculations just for the named<br>
atoms and sum the spectra with weights according to the correct<br>
multiplicities.<br>
<br>
Best regards<br>
Pavel<br>
<br>
On Tue, 2020-03-24 at 07:37 +0000, Ali Baghizhadeh wrote:<br>
> Dear Prof. Blaha<br>
> Thank you very much. I did create supercell (2x2x1) and I am using<br>
> LDA+U. Again some oxygen have multiplicity of 3, which may result in<br>
> increase in the intensity of that specific oxygen. Currently I do<br>
> non-spin polarized calculations, but I wish to introduce AFM state in<br>
> the cell, on Fe ions. As oxygen is non-magnetic, I do not know how<br>
> much the spin state of Fe ions will affect the TELNES spectra?<br>
> <br>
> Best regards<br>
> Ali<br>
> From: Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of<br>
> Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
> Sent: 24 March 2020 07:05:43<br>
> To: wien@zeus.theochem.tuwien.ac.at<br>
> Subject: Re: [Wien] TELNES calculation<br>
> <br>
> ad 1) no case.inm has no effect on telnes. It is used only during<br>
> run_lapw.<br>
> ad 2) Yes, you should do the calculations for all non-equivalent O<br>
> atoms <br>
> and sum the results including their multiplicity. (at least when you<br>
> see <br>
> some differences in their corresponding DOS).<br>
> <br>
> What you did not mention: You should create a supercell and create<br>
> the <br>
> core holes in the supercells. Please read the corresponding<br>
> literature <br>
> (or the XAS/TELNES sections in the UG and in our workshop lectures).<br>
> <br>
> And: LuFeO3 is certainly a correlated material. Use GGA+U or mBJ for <br>
> these calculations.<br>
> <br>
> Am 23.03.2020 um 22:42 schrieb Ali Baghizhadeh:<br>
> > Dear WIEN2k users<br>
> > <br>
> > I am trying to calculate the K-edge of oxygen in h-LuFeO3 using<br>
> TELNES <br>
> > program. I have two questions regarding a structure having few<br>
> oxygen <br>
> > ions of different Wyckoff positions and multiplicity. For K-edge<br>
> oxygen <br>
> > calculation, I assume we change the occupancy of specific oxygen<br>
> in <br>
> > case.inc and add an electron to background in case.inm to run SCF.<br>
> > <br>
> > 1- After SCF convergence and before TELNES, should we modify <br>
> > again case.inm and remove the additional background electron or<br>
> not?<br>
> > <br>
> > 2- Should we repeat SCF calculation for all non-equivalent oxygens<br>
> in <br>
> > the structure and sum spectra of all oxygens, to represent the <br>
> > experimental spectrum?<br>
> > <br>
> > Thank you in advance.<br>
> > <br>
> > <br>
> > Ali Baghi zadeh<br>
> > <br>
> > <br>
> > _______________________________________________<br>
> > Wien mailing list<br>
> > Wien@zeus.theochem.tuwien.ac.at<br>
> > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> > SEARCH the MAILING-LIST at: <br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> > <br>
> <br>
> _______________________________________________<br>
> Wien mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
_______________________________________________<br>
Wien mailing list<br>
Wien@zeus.theochem.tuwien.ac.at<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</div>
</span></font>
</body>
</html>