[Wien] About the second harmonic generation within wien2k

[Gavin Abo]

I believe NLO is Bernd Olejnik's personal code package (an extension 
package for WIEN2k).  You would have to contact Bernd to get it.  The 
email address to request it is on the first slide in:

http://susi.theochem.tuwien.ac.at/events/ws2003/downloads/ws2003_olejnik.pdf

However, I don't know if the email address works.  You would have to try 
it.  If the email address doesn't work, then it might not be possible to 
get the code anymore.

Dr. C. Ambrosch-Draxl also has a Nonlinear Optic package (nlo.tar) for 
WIEN2k.  It is not well-documented, and I think it might not have worked 
with WIEN2k 14.2 without having to modify the code.  So it is probably 
too outdated to work with WIEN2k 17.1.  If your interested in it, try 
contacting Ambrosch-Draxl:

https://sol.physik.hu-berlin.de/index.php?page=claudia-draxl

If her group is interested in sharing it, they might put it on the 
exciting webpage [ http://exciting-code.org/other-developments ] like 
ATAT at WIEN2k.

If I recall correctly, both nlo.tar and the SRC_optic package for WIEN2k 
were original developed by Ambrosch-Draxl's student Dr. Sharma.  I 
believe Dr. Sharma contributes instead to the Elk code now [ 
http://elk.sourceforge.net/ ].  Under Miscellaneous on the Elk website, 
you should see "Non-linear optical (NLO) second harmonic generation".  
So Elk likely has a more mature NLO package.  I don't know if the Elk 
NLO package could be adopted for or interfaced with WIEN2k.  Dr. Sharma 
could probably better answer that.  She could likely be reached by the 
contact information on her website [ 
http://www1.mpi-halle.mpg.de/~sharma/ ] or in the Elk forums [ 
https://sourceforge.net/p/elk/discussion/ ].

On 4/26/2018 8:35 PM, Qiaoling Xu wrote:
>
> *Dear all,*
>
> *I am using wien version 17.1 to calculate the  second harmonic 
> generation (SHG) with the guidance of the 9th WIEN Workshop about 
> **“NLO within WIEN2k”in 2003.  I do not know how to use the 
> “new”modules of nlo_core, nol_tet, and nlo_KK and not found these 
> modules in the manual. I would like to gently ask the computational 
> details about how to calculate the SHG using the wien2k.*
>
>
>
>
> *Best,*
>
> *Q. Xu*
>
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