[Wien] How to get the radius to contain the valence electron charge

Dear all; Wishing everyone happy new year! In paper (PRL, 75, 172108), it referred that the radius Ri is chosen so than the sphere centered at atom i in a crystal contains exactly the valence electronic charge Zi. They said that after the standard total energy calculation within

[Wien] Correct-How to get the radius to contain the valence electron charge

The paper should be (PRB 75 172108,or PRL 96, 085501). Sorry for this mistake. - ??? -- next part -- An HTML attachment was scrubbed... URL: