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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130618/a1de566d/attachment.html
