The ABINIT Users Mailing List ( CLOSED )

[Aaron Deskins <aarondesk@yahoo.com>]

Hello Ab-initers,
   I'm having a little convergence issue. I've been
running a simulation using ionmov 1 (damped molecular
dynamics). I've been using this because I've been
freezing some molecules (it's a surface calculation).
After a while, the maxfor goes below my tolerance
level, which is good. Just for fun, I took the
positions from the output of the above and re-ran
them, but using ionmov 2. The maxfor should hopefully
match with those calculated using ionmov 1, and thus
the program should stop due to convergence.
Unfortunately this doesn't happen. Is there a way
around this?

thanks,



=====

Aaron
www.geocities.com/aarondesk


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