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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Hi
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<div>I don't have a background knowledge in XAS and how to interpret its data from WIEN2k. Could anyone please suggest me a book/paper in this context?</div>
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<div>Best Regards</div>
<div>Kamal Choudhary<br>
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<div id="divRpF386724" style="direction: ltr;"><font face="Tahoma" size="2" color="#000000"><b>From:</b> wien-bounces@zeus.theochem.tuwien.ac.at [wien-bounces@zeus.theochem.tuwien.ac.at] on behalf of prasenjit roy [prasenjit1988@gmail.com]<br>
<b>Sent:</b> Friday, March 08, 2013 9:18 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> [Wien] Small question about XSPEC<br>
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<div>Dear Prof Blaha and WIEN2k users,
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<div> I have a small question regarding XAS using XSPEC. Using standard inputs I have been able to obtain ground state K-edge and L-edge XAS. At the next step I wanted to incorporate core-holes in my calculation. So for that I created supercell
(2x2x1). The first atom (Fe) in my structure has core electrons as specified in case.inc:</div>
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<div> 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT</div>
<div>1,-1,2 ( N,KAPPA,OCCUP)</div>
<div>2,-1,2 ( N,KAPPA,OCCUP)</div>
<div>2, 1,2 ( N,KAPPA,OCCUP)</div>
<div>2,-2,4 ( N,KAPPA,OCCUP)</div>
<div>3,-1,2 ( N,KAPPA,OCCUP)</div>
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<div>If I want to obtain K-edge of 1st atom, I just need to remove 1 electron from 1s level of the 1st atom. But my question is how can I modify case.inc for obtaining L23 edge of the 1st atom? I mean, from which line should I remove the electron (the 4th or
the 5th line of case.inc) from 2p1/2 or 2p3/2?</div>
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<div>Thank you very much in advance for your kind help.</div>
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<div>With regards,<br clear="all">
<div><font color="#009900" face="georgia, serif">Prasenjit Roy</font>
<div><font color="#009900" face="georgia, serif">Electronic Structures of Materials</font></div>
<div><font color="#009900" face="georgia, serif">Radboud University</font></div>
<div><font color="#009900" face="georgia, serif">Nijmegen</font></div>
<div><font face="georgia, serif"><span style="font-size:12px; background-color:rgb(255,255,255)"><font color="#ff0000">+</font><font color="#009900">31 (0) 24 36 </font></span><span style="color:rgb(0,153,0); background-color:rgb(255,255,255); font-size:12px">52805</span></font></div>
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