[Pw_forum] band structure of a 60 atom grain boundary

[Paolo Giannozzi]

Elie Moujaes wrote:

> I am trying to get the band structure of a 60-atom GB of graphene. The 
> result is ok except that two of the bands should touch at some point and 
> they are not touching. Could that be a probvlem in the convergence or in 
> the set degauss value?

or it could be that the point at which the bands touch is not where
you think it is

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy