On Oct 24, 2010, at 14:26 , Xiaochuan Ge wrote: > 1.The Atom which I calculated is H. But why the hartree and xc > contributions exist when there is only one electron in the cell. > If the 'self-interaction' is included, when there is only one electon, > the sum of hartree and xc part should be zero.
find an approximate functional that has such a property and you will solve 90% of the problems of DFT. If furthermore it is also easy to use, you will become famous. P. --- Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
