[gpaw-users] different convergence properties depending on LCAO guess

[Ask Hjorth Larsen]

Hi Nick

On Tue, 27 Jul 2010, Nichols A. Romero wrote:

> Ask,
>
> Number of Bands in Calculation:         3456
> Bands to Converge:                      Occupied States Only
> Number of Valence Electrons:            6208

Right, that could be the problem.  In some systems you need as many bands 
as there are electrons.  This is probably not the case here, but try 
adding some nonetheless.

>
> mixer = Mixer(0.15,3),

Consider using Mixer(0.1, 5, 100.0) or so.

>
> occupations=FermiDirac(width=0.10, maxiter=1000),

It's a bit strange that the FermiDirac is taking that many iterations.

Could you post the calculation logs?  It would be particularly interesting 
to see how the density and wfs log10-errors progress.

Regards
Ask