[Wien] false convergence in structure optimization

[Jian ZHOU]

Dear marks,

yes, the total energy and charge density have been converged well:
  grep :ENE *mini
:ENE  : ********** TOTAL ENERGY IN Ry =      -304766.074941
:ENE  : ********** TOTAL ENERGY IN Ry =      -304766.074943
:ENE  : ********** TOTAL ENERGY IN Ry =      -304766.074977
:ENE  : ********** TOTAL ENERGY IN Ry =      -304766.074930
:ENE  : ********** TOTAL ENERGY IN Ry =      -304766.074910
:ENE  : ********** TOTAL ENERGY IN Ry =      -304766.074845
:ENE  : ********** TOTAL ENERGY IN Ry =      -304766.074846
:ENE  : ********** TOTAL ENERGY IN Ry =      -304766.074822
  grep :DIS *mini
:DIS  :  CHARGE DISTANCE       0.0002048
:DIS  :  CHARGE DISTANCE       0.0000333
:DIS  :  CHARGE DISTANCE       0.0000244
:DIS  :  CHARGE DISTANCE       0.0000483
:DIS  :  CHARGE DISTANCE       0.0000717
:DIS  :  CHARGE DISTANCE       0.0000318
:DIS  :  CHARGE DISTANCE       0.0000186
:DIS  :  CHARGE DISTANCE       0.0000016

Thanks.


L. D. Marks wrote:
> 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
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
> 
> 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
> -----------------------------------------------
> 
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>