[Pw_forum] URGENT

Paolo Giannozzi p.giannozzi at gmail.com
Tue Dec 20 17:04:13 CET 2016

It depends: converged electronic energies should be the same, but
there can be small differences due to a different numerical treatment
of pseudopotentials. Also remember that CP energies are in Ha, not in


On Tue, Dec 20, 2016 at 4:54 PM, ashkan shekaari <shekaari at gmail.com> wrote:
> Dear experts,
> Should the total energy computed in a cp run be equal to that computed in a
> scf run?
> --
> Regards,
> Ashkan Shekaari
> Plasma Physics Research Center
> Science and Research Branch
> I A U, 14778-93855 Tehran, Iran.
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> Pw_forum at pwscf.org
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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