[CP2K:1181] TS optimization

Teodoro Laino teodor... at gmail.com
Mon Jul 14 10:34:56 CEST 2008


Hi Lekpa,

In my opinion this message is clear enough:

>  *
>  *** 10:14:06 ERRORL2 in bfgs_optimizer:geoopt_bfgs processor       
> 0      ***
>  *** err=-1000 UNIMPLEMENTED, BFGS method not yet working with for  
> DIMER  ***
>  *** or  
> CELL_OPT                                                          ***
>  *
BFGS does not work for DIMER or CELL_OPT.

If you uncomment the lines commented here below it should work  
(possibly choosing the right line-search algorithm.. not all line-search
have been implemented for all optimization methods)

> &MOTION
>   &GEO_OPT
>      TYPE TRANSITION_STATE
> #     &TRANSITION_STATE
> #       &DIMER
> #               &ROT_OPT
> #                       OPTIMIZER CG
> #               &ROT_OPT
> #       &END DIMER
> #     &END TRANSITION_STATE
>      OPTIMIZER CG
>      MAX_ITER 500
>   &END GEO_OPT
> &END MOTION

> Is it that TS optimization cannot be done yet?
Dimer method has been implemented and somehow tested (Luca can  
comment more on this.. at least better than I can..)..
But as usual the most important thing is the choice of the parameters  
(for the Dimer).. if you choose them wrong it could be a never-ending
story..

Teo

>
>
> thanks
>
> Lekpa
>
>
>
> >




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