My Community

I have a general question. I have
a 2x1 relaxed surface cell. If I expand
the cell and make it 2x2 and relax, should
I not expect the energy double that of 2x1 cell?

Thanks for your reply
bandy

Yes.

(In the limit of energies converged w.r.t. cutoff, k-points etc.)



<span class='smallblacktext'>[ Edited Mon May 01 2006, 11:00AM ]</span>