[Pw_forum] What does total energy contain?
akohlmey at gmail.com
Wed Jun 19 18:33:07 CEST 2013
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. ;-)
> 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
> Pw_forum mailing list
> Pw_forum at pwscf.org
Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.
More information about the users