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

Hello Emmanuel - could you try without the band parallelization? The SCF algorithm is different, so it could very well be that. It looks like it's linked to the symmetrization (perhaps a PAW part of the densities etc?). You use the non-primitive cell to be able to strain easily? It would also be interesting to try with a norm conserving potential to see if it's a preconditionning issue.

Matthieu

On Mon, Dec 15, 2008 at 11:52 AM, Emmanuel Arras <emmanuel.arras@cea.fr> wrote:

I really don't get the same results as you. Even if I use ecut 15 Ha and pawecutdg 40 Ha, I still get the same big difference between with an without ecutsm. I give you my input file. I'm using the pseudo given on the abinit site (http://www.wfu.edu/~natalie/papers/pwpaw/periodictable/atoms/Fe/index.html), abinit 5.6.4, and the band-fft parallelisation. Also, my BCC box is not primitive.
Don't you get the same results with my input?

Also, if I use nsym 1 (on the cubic box), the convergence is even worse.

Thanks for your help.

Emmanuel ARRAS

 

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

European Theoretical Spectroscopy Facility (ETSF) 
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