[Wien] <u_n,k1|u_m,k2> at the interstitial region

[fatemeh.mirjani]

Dear Prof.Blaha;

According to your hints, I read Singh's books, "the interstitial density" .
in this section, is written:

rho(r)=sigma_k,j { W(k,j) * sigma_G1,G2 [ phi(G2,k,j) * phi(G1,k,j) * exp(i(G1-G2).r) ] }= sigma_G (c_G * exp(iG.r) )

I think in WIEN2k has been used this method too,but from this formula I don't know what should I do about calculation of <u_n,k1|u_m,k2> at the interstitial region? ( u(r) is the periodic part of Bloch function.)
My another problem is that I don't know which files need some changes to get able to calculate <u_n,k1|u_m,k2>?
Would you please clarify the solution of my problems?

Your help is appreciated like your previous favor.

Kind Regards,
Fatemeh
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|Fatemeh Mirjani                              | Email: f_mirjani at ph.iut.ac.ir  |
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