Dear WIEN2k users and Prof. Blaha,<div><br></div><div><br></div><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>
<div><br></div><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>
<div><br></div><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>
<div><br></div><div> 3. Is the Energy window in case.inxs depends on EMAX, NBANDS in case.in1c?</div><div><br></div><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>
<div><br></div><div> Thank you very much In Advance.</div><div><br></div><div><br></div><div>With Regards,<br clear="all"><div>Prasenjit Roy</div><div>Radboud University</div><div>Nijmegen</div>
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