Re: [Wien] About the second harmonic generation within wien2k

2018-04-27 Thread Peter Blaha
No, wien2k does not support the nlo code. It turned out to be not reliable in terms of k-mesh, ... and we stopped the development. PS: At that time we also compared to Sharmas code, but they had to use huge broadenings to get converged results, which in my opinion also was not reliable. But

Re: [Wien] About the second harmonic generation within wien2k

2018-04-26 Thread 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

[Wien] About the second harmonic generation within wien2k

2018-04-26 Thread Qiaoling Xu
*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