The ABINIT Users Mailing List ( CLOSED )

[Fabio Finocchi <finocchi@gps.jussieu.fr>]

Hi Aaron,
did you check if in your second run:
1. the atomic positions are given with enough digits
2. the same atoms than in run #1 are fixed.
Bye,
Fabio

Aaron Deskins a écrit :

> 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,
>



--

  Fabio Finocchi
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Groupe de Physique des Solides (UMR CNRS 7588)
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