[Q-e-developers] Plane waves representation in QE

[Miguel Carvajal]

Dear all,
when representing the plane wave expansion of the KS orbital several conventions are found in the literature. Just wondering which one of the following is the one used in QE?

1)
psi(r) = \sum C(G) e^{i G r)
C(G) = 1/Omega \sum  psi(r) e^(-i Gr)
2)
psi(r) = 1/sqrt(Omega)  \sum C(G) e^{i G r)
C(G) = 1/sqrt(Omega) \sum  psi(r) e^(-i Gr)

3)
psi(r) = 1/Omega  \sum C(G) e^{i G r)
C(G) =  \sum  psi(r) e^(-i Gr)

I have omitted the k dependence for brevity reasons

Best regards,

Lic. Miguel Carvajal - Instituto Balseiro - Bariloche
[+54] 2944782429 (tel) / krvajal.miguel (skype)
LinkedIn: in/krvajal
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