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

[Miguel Carvajal]

Dear Paolo,
thanks very much for the notes.
That’s exactly what I needed.
Best wishes,

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

On Nov 10, 2017, 16:34 -0300, Paolo Giannozzi <paolo.giannozzi at uniud.it>, wrote:
> 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 (tel) / krvajal.miguel (skype)
> > > LinkedIn: in/krvajal
> > >
> > > _______________________________________________
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> > > Q-e-developers at qe-forge.org
> > > http://qe-forge.org/mailman/listinfo/q-e-developers
> > >
>
>
>
> --
> 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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