On Wed, Jun 19, 2013 at 6:28 PM, Yantao Wu <ywu at g.hmc.edu> wrote: > So it doesn't add the pre-calculated core electron energy into the total > energy in the end?
what would be the point of that? the absolute value of the total energy is a pretty useless property anyway. what matters are energy differences. for as long as you consistently subtract out the the same thing you're good. ;-) axel. > > > 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 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.
