[Wien] core electrons leaking out of MT-sphere

[Lyudmila Dobysheva]

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.

You'd better start from sending us the struct file. 

Best regards
  Lyudmila Dobysheva 
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