Ionic radius
Posted: Wed Sep 19, 2012 10:30 am
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,
Eduard
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,
Eduard