Le 24/10/12 12:00, pw_forum-request at pwscf.org a ?crit : >It is possible indeed, in the sense that the XSPECTRA code does not stop >complaining if you perform >the calculation starting from an electronic density calculated by using hybrid >functionals (or >DFT+U). But the XSPECTRA code has not a calculation kernel including EXX >terms, as just pointed out >by Matteo Calandra. Thus:
Not exactly. In the case of DFT+U, the lanczos is performed, as it must be, with the U term included in the hamiltonian. So the Hamiltonian H used in XSpectra to perform H|psi> is the same used to generate the charge density. This is of course what must be done. So everything is consistent with DFT+U. If you take the charge density calculated with hybrids and calculate the H|psi> without hybrid I do not think that the result is very meaningful... M. -- * * * * Matteo Calandra, Directeur de Recherche (DR2) Institut de Min?ralogie et de Physique des Milieux Condens?s de Paris Universit? Pierre et Marie Curie, tour 23, 3eme etage, case 115 4 Place Jussieu, 75252 Paris Cedex 05 France Tel: +33-1-44 27 52 16 Fax: +33-1-44 27 37 85 http://www.impmc.jussieu.fr/~calandra
