[Wien] SO coupling and mBJ

[tran at theochem.tuwien.ac.at]

Maybe hybrid functionals, but the problem is that at the moment
SOC can not be used with hybrid functionals.

On Fri, 30 May 2014, Luis Ogando wrote:

> Dear Wien2k community,
>    I have successfully optimized GaN in the zinc blend phase using LSDA.
> After that, I got the band structure using LSDA and mBJ (P-semiconductor
> parameters : A=0.267, B=0.656 and e=1).
>    I noticed that mBJ significantly improves the band gap, but the SO
> splitting goes down from 12meV (LSDA) to 3 meV (mBJ). The experimental value
> is about 16 meV.
>    Well, I would like to know if there is some way to keep both quantities
> well described.
>    All the best,
>                 Luis
> 
> 
>