On Thu, 2012-10-18 at 16:50 -0400, Jingjie Zhang wrote: > The structure is FCC with two atoms. [,,,] the a1, a2, a3 are > conventional cell vectors or the primitive cell vectors?
they are primitive cell vectors for the fcc lattice. > When I use supercell: simple cubic with 8 atoms to build silicon > structure, the omega is different at gamma point with the omega from > the structure with FCC. in order to get exactly the same number, you have to use either a converged grid of k-points, or exactly the same k-points. > And the thing most confuse me is that the point group is different > in this structure: 43m. Can anyone explain why this happen please? can you explain what you mean? what is different from what exactly? P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
