Dear Users, I'm doing calculations to obtain the surface energy for a variety of different crystal surfaces, so I'm running both bulk and slab calculations of my systems.
I've been under the impression that I should be using k-grids of the type NxNx1 for slab calculations, according to what I've read in tutorials. But I've looked in the literature, and have found people using both NxNxN and NxNx1 k-grids for their calculations. Which should I be using? Is an NxNxN grid not always better? Thank you for your time, Hank Seeley Chemistry PhD student University of Oregon _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
