[Pw_forum] What does total energy contain?
nkxirainbow at gmail.com
Wed Jun 19 09:04:11 CEST 2013
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?
> Yantao Wu
> Pw_forum mailing list
> Pw_forum at pwscf.org
School of physics, Fudan University, Shanghai, China
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