[Pw_forum] Energy in output

[Paolo Giannozzi]

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