> Bi2Se3 with the given
> lattice parameters and atomic positions for space group R3m (166).
> The atomic positions along (x, y, z) are as follows:
> Bi = 0, 0. 0.40046
> Se (1) = 0, 0, 0.2097
> Se (2) = 0, 0, 0
> when I select l start =-6 or -9 it shows that core
> charge leaks out of the spheres
You'd better send the struct file for us to see the problem exactly.
Best wishes
Lyudmila Dobysheva
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