On Sep 29, 2009, at 20:49 , Javier Fuhr wrote: > An additional doubt: although I am not using the value given by > "Harris-Foulkes estimate", when converged, shouldn't it be the > same than "total energy"?
it should, if all terms are there! apparently in some cases there are missing terms in the Harris-Foulkes energy. Thank you for noticing this as well P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
