<< neutral system interacting with an ion >>
Posted: 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
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