Thanks for the reply! I didn't know about the double precision call... that
will be interesting to try - thanks. We have tried CG to no avail, but
lately we are trying the Grid Sampling option which seems to be helping a
lot on the dynamics stuff, but I haven't looked at the output of the bulk
relaxations we are running. Any ideas for grid sampling would be helpful.
Also, I'm not sure about the remove eggbox option; that might be something
to try. The dynamics stuff is being done in a 25 x 25 x 25 box, while the
bulk relaxations are for a body centered tetragonal unit cell.
thanks again
From: Oleksandr Voznyy <[EMAIL PROTECTED]>
Reply-To: "Siesta, Self-Consistent DFT LCAO program,
http://www.uam.es/siesta"; <[EMAIL PROTECTED]>
To: [email protected]
Subject: Re: [SIESTA-L] Drift Force On a Relaxation
Date: Fri, 27 Jul 2007 10:26:59 -0400
Well, it's hard to call a relaxation.
Have you tried CG instead of Broyden?
What about the structure, if you visualize all relaxation steps, can you
see that the displacements reduce?
Also try to increase the accuracy of compilation by using double precision
DEFS=-DMPI -DGRID_DP -DBROYDEN_DP
