[gpaw-users] Convergence of eigenstate and density

[Ask Hjorth Larsen]

Hi

On Sat, 30 Apr 2011, Jun Yan wrote:

> Well, I dont quite understand your question.
> I use
>                 convergence={
>                  'density': 1.0e-6,
>                  'eigenstates': 1.0e-4,
>                  'bands': nband}
> 
> and nband = 260 while 80 occupied bands are included.
> 
> Jun

How big a difference do you get between the rmm-diis result and the cg 
(fully converged) result?

If you perform a modest number of initial iterations with CG, it's 
possible that the RMM-DIIS can perform the rest without trouble.

You can use maxiter, try/except KohnShamConvergenceError and 
set(eigensolver=...) to do this.

Regards
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