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Dear All,

Can I calculate with VASP the ionic radius ? I am studying the behaviour of several anions within a cage-type material ( like zeolite) and I would like to calculate the ionic radii for these anions. Is there a way to do it in VASP ?

Wishing you a great day,
Ed

Typical are mononuclear cations (not anions). Dimensions of these are available in Periodic table
http://www.webelements.com/

You can try to use the Bader charge. The calculation of Bader charge partitions the space that corresponds to the individual atom. Maybe you can use the size of the partition as a measure of the ionic radius.