Dear Herbert,
Which siesta version did you use in computing? Some versions have
bugs(feature?) in reinitialize DM, see Docs/CHANGES, you could find
some hints about this problem. Some version disabled "Extrapolating
Density Matrix" by default such as siesta-trunk-367 version.
I vaguely remember this problem could be solved just by restart
computing, surely continuing, not restart from zero. If you still
meet the problem, maybe you could considering tuning
DM.AllowExtrapolation option, lower DM.MixingWeight should be more
stable, but it will (generally) slower the convergence.
This is just my experience, advanced user might have more
appropriate opinion.
Best Wishes,
Kuilin
On 5/5/12, Herbert Fruchtl <[email protected]> wrote:
> Folks,
>
> I think I encountered this before... If an optimisation or dynamics
> calculation
> runs for 500 steps, it often (always?) fails with the following lines:
>
> =====================
> Folding of H and S is implicitly performed
> New_DM. Step: 499
> Re-using DM from previous geometry...
> Extrapolating Density Matrix...
> Density Matrix sparsity pattern changed.
> rank 24 in job 1 wardlaw63_48676 caused collective abort of all ranks
> =====================
>
> Is something reset or recalculated in the 500th step that breaks if the
> geometry
> has changed? Can I prevent that?
>
> Cheers,
>
> Herbert
> --
> Herbert Fruchtl
> Senior Scientific Computing Officer
> School of Chemistry, School of Mathematics and Statistics
> University of St Andrews
> --
> The University of St Andrews is a charity registered in Scotland:
> No SC013532
>
