On 07/05/2013 15:59, Denis Davydov wrote: > Dear Prof. Marzari, > > Thanks for your reply. I will use the sampling you suggested. > > With regards to "right/wrong", after some literature review i would say the > results are rather correct. > The interlayer distance change during surface relaxation > could indeed be non-monotonous, as was shown, for example, here > > Huang, G. (2008). Electronic structures, surface phonons, and electron-phonon > interactions of Al(100) and Al(111) thin films from density functional > perturbation theory. Physical Review B, 78(21), 214514. > doi:10.1103/PhysRevB.78.214514 > > In any case, i will play more with this simple toy-problem. > > Sincerely, > Denis --
Great - indeed see also... http://prl.aps.org/abstract/PRL/v82/i16/p3296_1 nicola ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
