Charged atom
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gutk
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Charged atom
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.
Last edited by gutk on Fri Dec 01, 2006 8:27 am, edited 1 time in total.
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admin
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Charged atom
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.
Last edited by admin on Fri Dec 01, 2006 12:32 pm, edited 1 time in total.