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

[Paolo Giannozzi]

See attached notes - Paolo

On Fri, Nov 10, 2017 at 4:45 PM, Miguel Carvajal <
krvajal.miguelangel at gmail.com> wrote:

> 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 <+54%20294%20478-2429> (tel) / krvajal.miguel (skype)
>
> LinkedIn: in/krvajal <https://www.linkedin.com/in/krvajal/>
>
>
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>
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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