<< neutral system interacting with an ion >>

hatuey · Post by **hatuey** » Fri Jul 12, 2013 9:45 pm

Hello,

I am trying to simulate the interaction between a neutral system (z-periodically carbon nanotube) with a metallic element in different oxidation states. I have read some post about using the keyword "charge" to set the system charge, but I have no clue about how the program will know that the charge is for the metal.

My doubts:

-) Where and how do I specify the metal charge state?
-) Should the pseudopotential (GGA_HGH) be changed?

Best regards,

Hatuey