[Pw_forum] ´ð¸´: [Pw_forum] why I can not get the correct band gap of TiO2?

[Eyvaz Isaev]

Hi,

Thanks Gerardo explaining the band gap issue.

>  By the way, do
> you know how to plot out the band structure based on
> the output file of pwscf? Thx in advance.
> 
To me the best way is the use of a program I sent to
forum some time ago. 
I also promised attache it to the Fermi Surface
program, but, sorry, I did not it yet. There are a lot
useless things I have to do. But I will do that
definitely.
 
In any case besides SCF calculations you have to do
NSCF ones for a number of k-points along high symmetry
directions. 

Bests,
Eyvaz. 
 


		
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