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 Ry.
Paolo On Tue, Dec 20, 2016 at 4:54 PM, ashkan shekaari <[email protected]> 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. > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
