[Wien] band gap with PBE-GGA

U P Verma upv at airtelbroadband.in
Fri Jun 1 13:24:25 CEST 2007


Respected all user's,

I tried to calculate the electronic band structure of AlN in bulk. How I
can consider the number of electron in valency in my case it is 14. But
i want only 8 electron in valence. How it is possible.When I reduce
number of electron = 8 it gives negative fermi energy. Help me if
possible.

Thanks in advance



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