Hi all
@ Gregorio: Yes, you are right! But strictly speaking that is not the same as running an isolated system. You will have infinite replicas of your isolated molecule anyway ... and it is problematic if you have charged species (there will be a rigid potential shift due to the periodic replication of the charges) although the Markov-Paine correction is implemented. @ Robert : Take a closer look to the Manual ... all this stuff is addressed there! Cheers NH 2011/10/6 Gregorio García Moreno <[email protected]> > ** > Yes > Using supercell aproximation. i.e. Put you cluster or your aisolated > molecule, within of a very big cells. Thus, there are not interactions > between molecules of different cells, like in a isolate molecule > approximation. > > El 10/6/2011 2:22 PM, [email protected] escribió: > > Dear Users, > > I have one probably very basic question. Is it possible to run calculation > (for some cluster system) without periodic boundary conditions in Siesta ? > > Thanks > > Robert Sedlak > > > > > -- Dr. Ney Henrique Moreira Bremer Center for Computational Materials Science Am Fallturm 1 28359 Bremen Deutschland mobile: 0049176-20485882
