The Makov-Payne correction (assume_isolated flag in &electrons) corrects for the leading term in the cluster-backgound interaction . This should reduce the size of the supercell needed, which should however be large and cheched for conergence. stefano
Cyrille Barreteau wrote: > Dear all > > I have a question related to this problem. > I am interested in the study of charged clusters. > If I understand well, due to to the periodicity of the plane wave codes > one has to substract the correct "background" in order to keep the > energy from going to infinity.. > > I would like to compare the energy of clusters with different > charges -e -2e etc... Do you have some advices to do such calculation? > Is it necessary to take even larger supercells than for neutral clusters? > > thanks in advance > > cyrille > >