[Wien] band gap with PBE-GGA

[Stefaan Cottenier]

>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.
>
>  
>
14 is perfectly fine -- the LAPW method needs the Al-2p to be valence 
electrons as well. Search the usersguide for 'core leakage' and read 
about (semi)core states.

Stefaan


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