On Nov 21, 2007, at 8:54 , Cyrille Barreteau wrote: > Maybe I found the second exception due to another very special > phase of the moon:-) What do I win in this case:-)
you won a nice discussion on DFT. Now you just have to write the paper :-) Actually your case is different from the one I was mentioning. In that particular case, the final state was "self-inconsistent", i.e. diagonalization of the final potential yielded different Kohn-Sham states, so it was a 100% guaranteed bug. In your case, it looks like there are two different, and very close in energy, self-consistent states P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
