[Pw_forum] pseudopotential for silver

[Никита Вакула]

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
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