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