[Wien] extracting all of the c(G)_n,k coefficients

[Peter Blaha]

Please, understand first how the electron density (i.e. psi_n,k * 
psi_n,k) is calculated ;
than generalize to   psi_n,k1 * psi_m,k2

In particular write down the equations including the exponentials 
e(i(G+k)r) and understand how they form the Fourier-series.

fatemeh.mirjani schrieb:
> Dear Prof.Blaha;
> 
> According to your previous explanations, I get that I can substitute the M_mn matrix with density in WEN2k besides a phase factor. but I think doing this substitution is not true since I think c_n,k2 is more different from c_n,k1 (more than in a phase factor). maybe I don't think correctly!
>          M_mn interstitial(k1,k2)=<u_m,k1|u_n,k2>= sigma_ij{c*_m,k1(Gi) *  theta(Gi-Gj) *  c_n,k2(Gj)}
>                      density = sigma_ij{c*_m,k1(Gi) *  theta(Gi-Gj) *  c_n,k1(Gj)}
> 
> Would you please guide me that if I forget the "Stars" and 
> 1-want to extract all of the c(G)_n,k coefficients and 
> 2-want to find the correspondence between them and the k-points & n( band index)
> what should I do?
> 
> You guidelines is appreciated like your previous favor.
> 
> With my best regards,
> Fatemeh

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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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