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

[naromero at alcf.anl.gov]

Ask,

This calculation only ran for 1 hour but it didn't look like
it was going to converge. I used basis = 'szp(dzp)'
http://en.pastebin.ca/1909290

Also, a few comments below:

Nichols A. Romero, Ph.D.
Argonne Leadership Computing Facility
Argonne National Laboratory
Building 240 Room 2-127
9700 South Cass Avenue
Argonne, IL 60490
(630) 252-3441


----- "Ask Hjorth Larsen" <askhl at fysik.dtu.dk> wrote:

> 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.
Ooh... that's a lot. I thought JJ's rule of them was to add about 20%
extra electrons.

> 
> >
> > mixer = Mixer(0.15,3),
> 
> Consider using Mixer(0.1, 5, 100.0) or so.
I will give it a try.

> 
> >
> > occupations=FermiDirac(width=0.10, maxiter=1000),
> 
> It's a bit strange that the FermiDirac is taking that many
> iterations.
maxiter = 1000 is the default. When I use the partial wave expansion,
maxiter = 4000 was needed. But even then it fails to converge.

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

> 
> Regards
> Ask