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Charged atom

Posted: Fri Dec 01, 2006 8:27 am
by gutk
I want to study the problem in which a charged atom move in a slab, but i do not how to make a specific atom charged.For example, how to model the Cu+ ion with other materials in a supercell.

Charged atom

Posted: Fri Dec 01, 2006 12:32 pm
by admin
You cannot assign charge to an ion explicitely in PW and mixed-basis set methods in general. The charge will be distributed in the cell according to the self-consistent charge density.