[Wien] About the second harmonic generation within wien2k

[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 maybe this has changed by now.

On 04/27/2018 04:35 AM, 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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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