[Wien] interstitial electrons are too many!

=?iso-2022-jp?B?GyRCMiZaXxsoQg==?= hao at qs.t.u-tokyo.ac.jp
Tue Jan 31 03:46:05 CET 2006


Dear users:

    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?

 

Thank you very much

Best wishes

 

hao

 

 

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