[Pw_forum] CuO, LDA+U, Pseudopots, etc.

Agostino Migliore amigliore at cmm.upenn.edu
Fri Dec 14 07:00:43 CET 2007

Yes, I know. By saying "convergence problem" I just meant, in this
specific case, that the scf calculation does not reach the right minimum
(i.e., the lowest one), but get trapped into some another (local) minimum.
As to your second point, I will send you a further email in a short time.
Thank you

> Dear Agostino,
> if the calculation did converge to a local minimum, it means that the
> system has more than one minimum, not that there is a convergence
> problem (of course, the convergence strategy you choose will affect
> the minimum in which you fall).
> It would be very interesting to know more (when you have time) about
> these minima - e.g. what were the projections of the minority spin
> in the two cases.
> Thanks !
> 			nicola

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