Hi all! I am new to Pwscf and to this forum. I have a question about pseudopotential for silver: 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? I used Ag.pbe-d-rrkjus.UPF.
Thank you in advance! Best regards, Nikita -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20120401/965cd53b/attachment-0003.html
