Ionic radius

Bader charge density analysis

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Ionic radius

Post by eduard »

Dear All,

I would like to calculate the ionic radii for a Ca-Al-O-Cl compound. Essentially Ca-Al-O atoms form cages ( zeolite like) in the middle of which Cl atoms can be found. Can I use the Bader program to get the ionic radius for the inside Cl atoms ?

What I did so far is to run the bader code ( on top of a VASP calculation) using the core charge and a fine 480 x 480 x 480 NGXF x NGYF x NGZF grid ( the relaxation grid was 160 x 160 x 160 ). Looking in the ACF.dat file I find for the Cl atoms an Atomic Volume of 28.6. Could I say then, that the ionic radius is 3.05 A ? ( I suppose the unit for Atomic volume in ACF.dat is A^3). Does these values look reasonable ?

With all the best regards,
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