[Wien] mBJ calculation

tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at
Wed Jul 4 20:23:12 CEST 2012


Hello,

Without giving more details, it is very difficult to help you.
For instance, you could show us one iteration of the log file (:log).

F. Tran

On Thu, 5 Jul 2012, Jameson Maibam wrote:

> Dear Prof. Blaha,
> I have run the mBJ for ZrO2 in monoclinic structure as per instructed in the userguide. The plotted bandstructure looks exactly the same as tha of calculated by ordinary LDA. It seems taht I am unable to plot the bandstructure of mBJ calculation.
> Please hepl me.
> 
> Yours sincerely
> Jameson Maibam


More information about the Wien mailing list