[CP2K-user] [CP2K:20176] Re: CG vs BFGS optimizer

[ma455...@gmail.com]

Dear all,

I am currently conducting simulations on molecular adsorption onto a slab 
comprising 800 atoms, and I am seeking advice on the reliability of 
optimizers, specifically BFGS and CG.

My initial observations show that BFGS tends to yield lower energy results 
compared to CG in less SCF cycles. However, during my experiments with 
varying freezing layer numbers of the slabs, I noticed that CG consistently 
produces the same final geometry, while BFGS generates different 
geometries. This has led me to believe that CG may be slightly more 
reliable; however, the convergence using CG is really slow.

I would greatly appreciate any insights or suggestions regarding the choice 
between these optimizers, particularly in the context of molecular 
adsorption simulations.

Regards,
Hongyang

On Tuesday, July 22, 2014 at 7:49:59 AM UTC+10 Julian Garrec wrote:

>
>
> On Friday, July 18, 2014 1:29:12 PM UTC+2, Tobias Kraemer wrote:
>
>> Dear all,
>>
>>
>>
>> Another question in the context of geometry optimisations, is there a way 
>> to output both the cell axis along with the current
>> geometry of the model? The xyz does not contain info about the cell axis, 
>> while I seem to be unable to analyse each
>> step of the optimiation if I set the format in the output to pdb. Is 
>> there a viewer which could show both (essentially showing the
>> individual structures during the geometry optimisation steps and the cell 
>> axis).
>>
>
> I would try to output a dcd
>
> &MOTION
>  
>   ...
>
>     &PRINT
>         &TRAJECTORY
>             FILENAME =traj.dcd
>             FORMAT  DCD
>             &EACH
>                 MD 10
>             &END
>         &END TRAJECTORY
>
> &END MOTION
>
> then 
>    vmd -f your_initial_config[.xyx|.pdb] traj.dcd
> Finally, in the tk console:
>    pbc box
>
>  
>
>>
>> Your answers are much appreciated ....
>>
>>
>> Best
>>
>>
>> Tobias
>>
>>  
>>
>

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