Nicola, Thank you very much!
-Hank On 2015/10/20 09:40, Nicola Marzari wrote: > For a slab, in vacuum, there is no dispersion in the direction > perpendicular > to the surface, so the NxNx1 sampling and the NxNxN sampling should be > identical. > (Of course the latter is N times more expensive, CPU-wise) > > It they are not, it's because there is not enough vacuum. > > Try it... > nicola > > > > On 20/10/2015 18:34, Henry J Seeley wrote: >> 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 >> _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
