Thanks for the reply! I also noticed in my .out file where it lists the
input parameters that it say:
Require Energy Convergence for SCF .false.
It seems like there should be an option, or perhaps I inadvertantly changed
something in the code. I'm looking through the manual to see how to set
this. In the past, Siesta stopped when the maximum scf steps were reached
without converging... at least I thought it did. Maybe I need more sleep!
If there isn't an option, would you happen to know in what file the scf
routine can be found that I might study this further?
Thanks again!
Aaron
From: Eduardo Anglada <[EMAIL PROTECTED]>
Reply-To: "Siesta, Self-Consistent DFT LCAO program,
http://www.uam.es/siesta"; <[EMAIL PROTECTED]>
To: [email protected]
Subject: Re: [SIESTA-L] ISCF not converging, but calculations continue
Date: Tue, 24 Jul 2007 12:15:19 +0200
Hi Aaron,
Siesta does not stop if the SCF hasn't converged, it stops when
MaxSCFIterations has been reached (or if has converged, of course).
The problem you describe is known, but I can't recommend anything except
modifying the scf parameters until it converges.
Regards,
Eduardo
On 24/07/2007, at 0:58, P E LANDERVILLE III wrote:
Hi Everyone!
I think I'm experiencing some kind of glitch with siesta. Please correct
me if I'm wrong, but I believe that siesta is supposed to stop the run
when the self consistency criteria has not been met in the allotted
number of iscf steps. I've been having self consistency problems for
some time; I've been adjusting the pulay number and mixing weight to fix
this problem. However, if I have MaxISCFIterations = 100 and convergence
is not met, siesta continues with the next ionic step. Then everything
gets really messy. Also, the ionic step at which scf fails is never the
same from run to run. This was a pain in that I was about to present my
results until I by chance discovered this problem. Anyone else encounter
such a thing? Is there some other option I don't know about? I've done
nothing to the code except change a setting in the iomd.h file to enable
the creation of the MDX data file.
Thanks
Aaron
