On Apr 1, 2012, at 20:04 , ?????? ?????? wrote: > I have a question about pseudopotential for silver
your question is not related to the pseudopotential of silver, but to the meaning of energies in charged cells, if I understand correctly. Energies for charged cell should be handled with care and cannot be directly compared to the energy for the neutral cell. P. > if I calculate the energy of pure silver atom and its cation > in vacuum then they (energies) are ok. But if I optimize > the structure Ag_surface (when Ag or its cation adsorped > on a dielectric surface, for example, SiO2), then the absolute > value of charged Ag+_surface energy is greater than the > absolute value of neutral Ag_surface energy. Could you > please tell me how it could be? --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
