[Pw_forum] What does total energy contain?

Yantao Wu ywu at g.hmc.edu
Tue Jun 18 20:20:21 CEST 2013

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130618/a1de566d/attachment.html>

More information about the users mailing list