[Pw_forum] Question on occupation method!

[Paolo Giannozzi]

On Sunday 05 June 2005 14:11, Eyvaz Isaev wrote:

> Probably, you use k-points with a shift of the origin,
> i.e., say, 8 8 8 1 1 1. But the \Gamma point is required
> for the tetrahedra method. So, try N1 N2 N3 0 0 0.

not always required, but often it is. The problem is that
the automatic grid of k-point should have the symmetry 
of the crystal. This is guaranteed to be true if there is 
no shift, but in the presence of a shift, one may run into 
trouble.

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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