[Wien] core electrons leaking out of MT-sphere

[Michael Ryan Hansen]

On Friday 17 February 2006 15:42, Christine Frayret wrote:

> I have still a question concerning the calculation of YBO3 for which
> core leakage on B atom cannot be avoided by raising the radii of the
> MT-sphere since NN B-B distance is only of 1.03502 A.

If this is a normal borate compound where B is in BO3 coordination the
nearest NN B-B distance is much longer than 1.03502 \AA. Sure you
typed in your a,b, and c lengths in \AA?

Best wishes

Michael

-- 
Michael Ryan Hansen
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