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<div style="font-family: Calibri, sans-serif; font-size: 14px; ">Hi, </div>
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<div style="font-family: Calibri, sans-serif; font-size: 14px; ">For X-ray ABS spectra (that explained in 8.10), I don't believe we need to create a linear grid throughout the whole BZ. As for with or without core hole, it is a physical issue not a technical
issue. </div>
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<div style="font-family: Calibri, sans-serif; font-size: 14px; ">In the chapter 8.16 of UG, it is indeed written </div>
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<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 10.0px Helvetica">In order to calculate XMCD and x-ray absorption spectra, eigenvalues must be evaluated over a</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 10.0px Helvetica">mesh in the whole Brillouin zone;</p>
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<font class="Apple-style-span" face="Helvetica">I'm not sure this requirement is really needed for X-ray spectra. </font></div>
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<div><font class="Apple-style-span" face="Helvetica">For your question 1, you can always break the multiplicity by treating the atom with core-hole to be different an atom type from the rest. </font></div>
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<div><font class="Apple-style-span" face="Helvetica">I'm interested in seeing followup discussions by others. </font></div>
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<div><font class="Apple-style-span" face="Helvetica">Cheers, </font></div>
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<div><font class="Apple-style-span" face="Helvetica">Jianxin</font></div>
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<span style="font-weight:bold">From: </span>prasenjit roy <<a href="mailto:prasenjit1988@gmail.com">prasenjit1988@gmail.com</a>><br>
<span style="font-weight:bold">Reply-To: </span>A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Date: </span>Mon, 11 Feb 2013 16:45:04 +0100<br>
<span style="font-weight:bold">To: </span><<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Subject: </span>[Wien] Questions regarding xspec and optic<br>
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Dear WIEN2k users and Prof. Blaha,
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<div> I am using WIEN11.1 version. While doing the XANES and XMCD calculations I faced few problems, which I have arranged below. I searched the mailing list, and also the <a href="http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Exercises_11.pdf">Exercise11.pdf</a>
but did not find the appropriate solution. My System is Fe2P, S.grp - 189. Metallic. Unitcell contains 6 Fe (Fe1: 3g, Fe2: 3f site) and 3 P(P1: 2c, P2:1b).</div>
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<div> 1. For XANES: If my structure file contains atoms with multicplicity > 1 (in my case, 3), then after making the supercell (1x1x2), if I remove one 1s electron from Fe1, it actually creating 3 core-holes instead of 1 (inside the supercell).
So How should I create the case.struct file at the first place?</div>
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<div> 2. For obtaining XANES without core-hole, { and also with core-hole } do I need to create k-points over the whole BZ ( in chapter 8.16 of UG (pp 156), it is written that for X-ray ABS spectra, eigenvalue must be calculated over whole BZ )? </div>
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<div> 3. Is the Energy window in case.inxs depends on EMAX, NBANDS in case.in1c?</div>
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<div> 4. For XMCD, I need only K-edge . Even for that should I do SO calculation? If yes, as far as I understood, the lineup of steps will look like this after creating the unit-cell,:: a) Init_lapw ; b) Initso_lapw (or, symmetso -c ?); c) runsp_lapw
-so ; d) x kgen -so ; e) put FERMI in case.in2c ; f) runsp_lapw -so -c -s lapw1 -e lcore ; g) x opticc -so -up ; h) x joint -up ; i) x kram -up .</div>
<div> For more accurate calculation, should I use core-hole approach for XMCD, as suggested
<a href="http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Ambrosch-Draxl_optics_bse.pdf">
here</a>?</div>
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<div> Thank you very much In Advance.</div>
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<div>With Regards,<br clear="all">
<div>Prasenjit Roy</div>
<div>Radboud University</div>
<div>Nijmegen</div>
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a> </blockquote>
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