[Wien] false convergence in structure optimization

[L. D. Marks]

I you do "grep -e :" you will see all the relevant information. Most 
useful is :ENE and :DD7DOG. The first is the energy, the second the 
trust-region step. The code is working exactly as it should, it's 
minimizing the energy, taking smaller and smaller trust radii if it cannot 
find a better point (it says at the end :MIN Probably converged to 
numerical accuracy). Your problem is that your forces are not quite 
consistent with your energy, which means that (at least one of) RKMAX, RMT 
or the force convergence etc are not good enough (which we cannot say).

N.B., I think you might be using an older version since I did not see :GG 
for the gradient, although this might not be in the web version.

On Mon, 9 Jan 2006, Jian ZHOU wrote:

>
> I enclose the outputM.
>
>
> L. D. Marks wrote:
>> The "False Convergence" need not mean anything (see the minimization
>> notes). Can you attach your case.outputM, since this has the relevant
>> information to understand what is happening.
>>
>> Note: if you have an old email address for me, please note that "nwu" has
>> been changed to "northwestern".
>> -----------------------------------------------
>> Laurence Marks
>> Department of Materials Science and Engineering
>> MSE Rm 2036 Cook Hall
>> 2220 N Campus Drive
>> Northwestern University
>> Evanston, IL 60201, USA
>> Tel: (847) 491-3996 Fax: (847) 491-7820
>> email: L-marks at northwestern dot edu
>> http://www.numis.northwestern.edu
>> -----------------------------------------------
>>
>> _______________________________________________
>> Wien mailing list
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>>
>

Note: if you have an old email address for me, please note that "nwu" has
been changed to "northwestern".
-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
-----------------------------------------------