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 > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > ____________________________________ > Hui Wang > School of physics, Fudan University, Shanghai, China > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130619/e6c71abb/attachment.html
