[Pw_forum] k-points mismatch

Paolo Giannozzi giannozz at democritos.it
Fri Oct 17 17:07:15 CEST 2008


Paolo Giannozzi wrote:

> I don't see why this confuses the logic of the symmetry check,
> though, since there are no symmetry operations sending axis 1
> into 2.

sure there are! I don't know yet why the code contained in
pw.x yields a different number of k-points wrt kpoints.x,
but this is quite irrelevant: the 4,2,2 grid doesn't have
the correct symmetry and should be discarded by pw.x

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



More information about the users mailing list