[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
-- 
+------------------------------------------------------------------------------+
|Fatemeh Mirjani                              | Email: f_mirjani at ph.iut.ac.ir  |
|Computational Condensed Matter Research Lab. | Tel/Fax Office: +98311-3913746 |
|ICTP Affiliated Center in Isfahan,           | Tel Lab.: +98311-3913731       |
+----------Physics Department, Isfahan University of Technology, Iran----------+


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