<div dir="ltr">Dear Gavin,<div><br></div><div>Thank you for your help.</div><div><br></div><div>Regards,</div><div>Mohaddeseh</div><div><br></div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Tue, Jul 29, 2025 at 8:49 AM Gavin Abo <<a href="mailto:gabo13279@gmail.com">gabo13279@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">As you might have read at [1], Dr. C. Ambrosch-Draxl's group had an <br>
unsupported WIEN2k package (nlo.tar) for non-linear optics (NLO). An <br>
issue for it is that it was never incorporated into the official WIEN2k <br>
package or maintained to work with the latest version of WIEN2k.<br>
<br>
I believe the results published in the articles found at [2] and [3] <br>
were computed with it.<br>
<br>
Section "7.120 nonlinopt (Source File: nonlinopt.f90)" of the Elk code <br>
version 10.5.16 manual [4] provides the non-linear optics references <br>
Phys. Rev. B 48, 11705 (1993) [5] and Phys. Rev. B 53, 10751 (1996) <br>
[6]. It is my understanding that those same two reference articles that <br>
were first used in the WIEN2k implementation of nlo.tar were also later <br>
used in a corrected and improved optics code for Elk's implementation.<br>
<br>
B. Olejnik also had an unsupported WIEN2k NLO code for WIEN2k that was <br>
never incorporated into the official WIEN2k package as seen in the <br>
presentation at [7].<br>
<br>
I believe results produced by that code may be in the published article <br>
at [8].<br>
<br>
Hope the listed references help.<br>
<br>
[1] <a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2018-April/027962.html" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2018-April/027962.html</a><br>
[2] <a href="https://arxiv.org/abs/cond-mat/0211512v2" rel="noreferrer" target="_blank">https://arxiv.org/abs/cond-mat/0211512v2</a><br>
[3] <a href="https://doi.org/10.1103/PhysRevB.73.064101" rel="noreferrer" target="_blank">https://doi.org/10.1103/PhysRevB.73.064101</a><br>
[4] <a href="https://elk.sourceforge.io/elk.pdf" rel="noreferrer" target="_blank">https://elk.sourceforge.io/elk.pdf</a><br>
[5] <a href="https://doi.org/10.1103/PhysRevB.48.11705" rel="noreferrer" target="_blank">https://doi.org/10.1103/PhysRevB.48.11705</a><br>
[6] <a href="https://doi.org/10.1103/PhysRevB.53.10751" rel="noreferrer" target="_blank">https://doi.org/10.1103/PhysRevB.53.10751</a><br>
[7] <br>
<a href="http://susi.theochem.tuwien.ac.at/events/ws2003/downloads/ws2003_olejnik.pdf" rel="noreferrer" target="_blank">http://susi.theochem.tuwien.ac.at/events/ws2003/downloads/ws2003_olejnik.pdf</a><br>
[8] <a href="https://doi.org/10.1103/PhysRevB.72.045223" rel="noreferrer" target="_blank">https://doi.org/10.1103/PhysRevB.72.045223</a><br>
<br>
Kind Regards,<br>
<br>
Gavin<br>
WIEN2k user<br>
<br>
On 7/28/2025 10:31 AM, Mohaddeseh Abbasnejad wrote:<br>
><br>
> Dear experts,<br>
><br>
> Hello,<br>
><br>
> I am trying to do nonlinear optical properties using WIEN2k. I am <br>
> wondering if you would help me on it or introduce me a proper paper?<br>
><br>
> Bests,<br>
> Mohaddeseh<br>
><br>
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</blockquote></div><div><br clear="all"></div><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr">---------------------------------------------------------<br>Mohaddeseh Abbasnejad, <br>Associate Professor of Physics,<br>Faculty of Physics, <br>Shahid Bahonar University of Kerman,<br>Kerman, Iran<br>P.O. Box 76169-133<br>Tel: +98 34 31322199<br>Fax: +98 34 33257434<br>Cellphone: +98 917 731 7514<br>E-Mail: <a href="mailto:mohaddeseh.abbasnejad@gmail.com" target="_blank">mohaddeseh.abbasnejad@gmail.com</a><br>Website: <a href="http://academicstaff.uk.ac.ir/moabbasnejad" target="_blank">academicstaff.uk.ac.ir/moabbasnejad</a> <br>---------------------------------------------------------<br><br></div></div>