[Pw_forum] What does total energy contain?

[Yantao Wu]

So it doesn't add the pre-calculated core electron energy into the total
energy in the end?


On Wed, Jun 19, 2013 at 12:04 AM, xirainbow <nkxirainbow at gmail.com> wrote:

> Dear Wu:
>              I think the scf total energy contains Madelung energy.
>              I do not think pseudopotential takes the core electron
> energy into account.
>
> On Wed, Jun 19, 2013 at 2:20 AM, Yantao Wu <ywu at g.hmc.edu> wrote:
> > Dear QE,
> >
> > In a scf calculation, I'm wondering whether the output total energy
> contains
> > the energy of the core electrons. Does the use of pseudopotential mean
> that
> > only the energy due to the valence electrons is included in total energy?
> > Also I assume that Madelung energy of the system is included in total
> > energy, right?
> >
> > Thanks,
> > Yantao Wu
> >
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>
>
> --
> ____________________________________
> Hui Wang
> School of physics, Fudan University, Shanghai, China
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