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

[Jens Jørgen Mortensen]

On Tue, 2010-07-27 at 07:37 -0600, naromero at alcf.anl.gov wrote:
> 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.

Try with something like 5000 bands and a szp basis for initialization.

JJ

> > 
> > >
> > > 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
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