On Mon, Feb 6, 2012 at 1:56 AM, Cuauhtemoc Salazar <salazar at physics.utoronto.ca> wrote: > Hello Dear developers/users of Quantum Expresso, > > I would like to know if I can use Quantum Expresso to perform an > ?"old-fashion" ?Hartree?Fock calculation of the ground state of a periodic > crystal (I am interested in graphene). > > Would it be sufficient to use the Hartree-Fock and Hybrid functionals > described in Section?5.1.0.6 ?of > http://www.quantum-espresso.org/user_guide/node26.html#SECTION00061060000000000000?? > > Actually I would be interested in *all electron*?Hartree-Fock calculations.
why don't you try an "old-fashioned" hartree-fock code then? why try to squeeze a camel through the eye of a needle? axel. > > Best regards, > Salazar > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer akohlmey at gmail.com ?http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
