[Wien] A simple question

[Peter Blaha]

> I have a simple question about the unit of Kmax. When we choose Rmt*Kmax=7.0, and the smallest Rmt=2.0 bohr
> so Kmax=7/2=3.5,but What unit Kmax has? and the corresponding cutoff energy?

Kmax^2 gives you the cutoff energy in Ry !
So in your example you have a cutoff of 12.25 Ry = 167 eV

Regards
                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------