[Pw_forum] How to output the symmetry operation matrix?

Paolo Giannozzi giannozz at democritos.it
Tue Mar 9 11:48:00 CET 2010


ruizhi zhang wrote:

> I want to obtain ALL k-points in the whole Brillouin zone from the 
> k-points in the irreducable Brillouin zone, as given in *.scf.out file

if you just need all k-vectors in the Brillouin Zone, you can use
auxiliary code kpoints.x; or just break the symmetry by e.g.
displacing one atom

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



More information about the users mailing list