[Wien] Using TB-mbj functional in WIEN-2k

[tran at theochem.tuwien.ac.at]

Hi,

In principle the steps are explained in the user's guide which is
in your WIEN2k directory.

F. Tran

On Mon, 26 Aug 2013, david yang wrote:

> Dear Prof. Blaha and WIEN2k user,
> 
> I am an extensive user of WIEN-2k and currently I am using version 12.1 .
> 
> I am trying to calculate band gap of few oxides in WIEN2k using TB-mbj
> functinal , but i am not aware of the steps involved. (I tried checking in
> the mailing list but did not get much insight)
> 
> In WIEN2k 12.1 there is no such executable as init_mbj_lapw . So I am not
> sure how to start my calculation. Any suggestion and small insight in this
> regards with be highly helpful.
> 
> Thank you all in advance
> 
> 
> 
> 
> Regards
> David yang
> Ph D student
> NUS Singapore
> 
>