[Wien] sp3 hybridization(Wien2k)

[Stefaan Cottenier]

Do the reading work I suggested in my previous post, and you'll  
understand that for the LAPW method it is not possible AND it does not  
make sense to keep Al-2p in the core.

Stefaan


> I am trying with AlN (indirect) band gap. I have done all   
> calculation with band gap of AlN = 3.37
> Through my calculation I have find 14 electron in the valence. It   
> consider the 2p state in the valance. I think Wien2k code   
> automatically generates the number of valence electron in the   
> valence. how I can proceed with out taking 2p state of Al in valence  
>  (keep in core) I have tried but lot of anomalies in the band   
> structure. Any one suggest me i will be thanks full to u.



-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

tel: + 32 16 32 71 45
fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.be


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm