On Jan 10, 2008, at 6:22 , Paul M. Grant wrote: > I strongly suspect my problem involves use (or misuse or > unavailability) of a proper Cu pseudopotential. >
I vaguely remember having read that getting the correct d-s transition energies in atoms is quite important for a good pseudopotential for transition metals. The ultimate pseudopotential test is an all-electron calculation, for instance with LMTO (I think that the first implementation of lda+U was developed for LMTO). Pseudopotentials are "the usual suspects" when something doesn't work as expected, but the functional is also a likely suspect in "exotic" cases. > Sorry for all my American slang. We didn't invent the > language...the Brits did > "two nations divided by a common language" Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
