[gpaw-users] Electronic convergence

[Jens Jørgen Mortensen]

On Tue, 2010-04-13 at 15:04 -0500, Daniel Torres wrote:
> Hi,
> this other script attached does not converge electronically. Any suggestion 
> would be helpful.

A quick question:  Your Au-Au and Ni-Ni distances are 3.096 and 2.568 Å
which corresponds to lattice constants of 4.38 and 3.63 Å (experimental
numbers are 4.08 and 3.52 Å).  Did you calculate Au and Ni lattice
constants for RPBE and what did you get?

JJ

> Thanks and best regards
> Dani
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