[ase-users] C2 dimer convergence problem

[John Kitchin]

Your interpretation is how I would interpret that. But since you don't say
what you mean by it not working, I don't know how to help you.
John

-----------------------------------
John Kitchin
Assistant Professor
Doherty Hall A207F
Department of Chemical Engineering
Carnegie Mellon University
Pittsburgh, PA 15213
412-268-7803
http://kitchingroup.cheme.cmu.edu




On Fri, Oct 15, 2010 at 6:01 AM, Huang Bing <hbdft2008 at gmail.com> wrote:

> Hi,
> I got stuck with the convergence problem of C2 dimer relaxation.
> I've tried everything except the last one suggested in the link:
> http://beowulf.cheme.cmu.edu/jacapo/troubleshooting.html<http://beowulf.cheme.cmu.edu/jacapo/troubleshooting.html#poor-convergence-of-atoms-molecules>
> #poor-convergence-of-atoms-molecules<http://beowulf.cheme.cmu.edu/jacapo/troubleshooting.html#poor-convergence-of-atoms-molecules>
>
> I interpret the lines
> """
> So start out with:
>
> ft = 0.2 (or 0.1, whatever works)
>
> iterate for a while and converge the density if possible, and then use:
>
> ft = 0.0001
> """
> as first we relax the C2 dimer with ft=0.2 and then we restart the
> relaxation based on the optimzed geometry and density with ft=0.001,
> I found it not working, is there anything wrong with my understanding?
>
>
>
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