[Pw_forum] CuO, LDA+U, Pseudopots, again

[Paolo Giannozzi]

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