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<p>Dear Prof. Blaha</p>
<p>Thank you very much. I did create supercell (2x2x1) and I am using LDA+U. Again some oxygen have multiplicity of 3, which may result in increase in the intensity of that specific oxygen. Currently I do non-spin polarized calculations, but I wish to introduce
AFM state in the cell, on Fe ions. As oxygen is non-magnetic, I do not know how much the spin state of Fe ions will affect the TELNES spectra?</p>
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<p>Best regards</p>
<p>Ali</p>
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<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 Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Sent:</b> 24 March 2020 07:05:43<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] TELNES calculation</font>
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<div class="PlainText">ad 1) no case.inm has no effect on telnes. It is used only during run_lapw.<br>
ad 2) Yes, you should do the calculations for all non-equivalent O atoms <br>
and sum the results including their multiplicity. (at least when you see <br>
some differences in their corresponding DOS).<br>
<br>
What you did not mention: You should create a supercell and create the <br>
core holes in the supercells. Please read the corresponding 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 TELNES <br>
> program. I have two questions regarding a structure having few oxygen <br>
> ions of different Wyckoff positions and multiplicity. For K-edge oxygen <br>
> calculation, I assume we change the occupancy of specific oxygen 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 not?<br>
> <br>
> 2- Should we repeat SCF calculation for all non-equivalent oxygens 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>
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> <br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: blaha@theochem.tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a><br>
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