charged unit cell
Posted: Wed Apr 13, 2011 11:17 pm
Hello all,
Are there any input variables to specifiy the amount of charges of a charged unit cell? For example, I want to calculate the energy level of O2- anion in a supercell, then how can I define its valence -2? Thanks in advance.
Are there any input variables to specifiy the amount of charges of a charged unit cell? For example, I want to calculate the energy level of O2- anion in a supercell, then how can I define its valence -2? Thanks in advance.