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["matthieu verstraete" <matthieu.jean.verstraete@gmail.com>]

On Tue, Dec 16, 2008 at 12:08 PM, Emmanuel Arras <emmanuel.arras@cea.fr> wrote:

I'm not quite sure I understand what you are saying, so correct me if I'm wrong :
- You tried my input file, and found a very very slow convergence (the same as me).
 

- To see the difference with ecutsm, you tried to remove ecutsm from my input, and launched it. You also got a very very slow convergence (=> that's why you say there is no big difference with ecutsm). Then I don't understand why we get different results.

maybe the pseudopotential. I don't think you misran or miscompiled abinit, it's just a conjunction of factors (underconvergence of some, magnetism, etc) which allow this effect of ecutsm.

I tried to inprouve my calculations as you told, and as soon as these calculations with a denser kpt coverage and more bands are finished, I will let you know. Still, I just need to remove ecutsm to get a good convergence...

It may be something to do with the interplay between ecutsm and the parallelization. The block-parallel algorithm is trickier than the standard one where all the bands are kept together. This may be the source of differences in the SCF.

Joe - were you using the parallelization on bands?
 

Matthieu

-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
U. del Pais Vasco,            
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Mail : matthieu.jean.verstraete@gmail.com
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