[Pw_forum] pseudopotential for silver

[Paolo Giannozzi]

On Apr 1, 2012, at 20:04 , Никита Вакула 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?


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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222