[Wien] C-parameter in mbj calculation

[tran at theochem.tuwien.ac.at]

The value of c is printed in case.scf. This is the 2nd value at the line
which starts with :GRR28. You can choose the value of c by specifying
A (=alpha), B (=beta) and e in case.in0abp. You have explanations in
Sec. 4.5.9 of the user's guide. Usually, an increase of c leads to an
increase of the band gap.

F. Tran

On Fri, 19 Sep 2014, david yang wrote:

> Dear Prof. Blaha and WiEN2K users,
> 
> 
> I am trying to correct bandgap of a semiconductor by using mbj method.  I
> want to know where ( in which file) the c-default c-parameter value is
> printed. Also How can I tune the c-parameter for bandgap adjustment.  Your
> Help in this regard will be highly appreciate.
> 
> 
> 
> Thanks and Regards
> David Yang
> NUS Singapore.
> 
>