[Wien] interstitial electrons are too many!

[Peter Blaha]

Most likely this is normal behavior for a system with small spheres and diffuse
valence wavefunctions.

>     Recently I am focusing on a phase of Si3N4, I use the 1.6 and 1.5 for
> RMT of Si and N. When I calculate the DOS, I find that in interstitial space
> there are 56 electrons and total valence electrons in unit cell are 128. The
> rate of the volume of all muffin tin spheres to the volume of the unit cell
> is about 30%. For the FLAPW, is that normal there are too many electrons in
> interstitial space? Should I keep the rate below 10%?  What is the matter?


                                      P.Blaha
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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/
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