[Wien] extracting all of the c(G)_n,k coefficients
fatemeh.mirjani
f_mirjani at ph.iut.ac.ir
Sat Aug 16 10:43:02 CEST 2008
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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|Fatemeh Mirjani | Email: f_mirjani at ph.iut.ac.ir |
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