[Wien] Help to run mBJ

[Gavin Abo]

See section "4.5.9 modified Becke-Johnson potential (mBJ) for band gaps" 
in the WIEN2k 14.2 usersguide [ 
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].

There it mentions that you need in case.in0_grr:

EX_GRR VX_GRR

However, it looks like you probably get that error if you just put:

XC_MBJ

However, as it shows in the usersguide, it is best not to edit 
case.in0_grr by hand for that; just use init_mbj_lapw to do that 
automatically.

On 8/1/2016 3:20 AM, GM RAI wrote:
> when we give XC_MBJ in the file in0_grr to run mBJ the following error 
> occur,
> lapw0 -grr is only for grr or screened exchange
>
> > stop error
>
>
> Regards
>
> -- 
> Dr. G. Murtaza
> Assistant Professor
> Centre for Advanced Studies in Physics, 1-Church road
> G.C University, Lahore, Pakistan.
> Mobile# +92-3214263536
> Office# +92(42)99210938, Ext. 120
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