[ase-users] C2 dimer convergence problem

[Huang Bing]

I mean it fails to converge, resulting in an unusual oscillation of density
and energy.
I also noticed for transition metal dimer or atom, the convergence is worse.
So, is
there alternative i can choose except that mentioned in that link to
improve convergence?

2010/10/16 John Kitchin <jkitchin at andrew.cmu.edu>

> 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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