TS optimization

[Megha Anand]

On Monday, July 14, 2008 at 4:27:18 AM UTC-4, yimanu wrote:
>
> Hello All
>
> I have some difficulties with doing a transition state optimization in cp2k
>
> It successfully  runs the first OT step then  produces the following error
>
>  *
>  *** 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                                                          
> ***
>  *
>
>  ===== Routine Calling Stack ===== 
>
>             8 geoopt_bfgs
>             7 cp_rot_opt
>             6 cp_eval_at_ts
>             5 cp_eval_at
>             4 cp_cg_main
>             3 geoopt_cg
>             2 cp_geo_opt
>             1 CP2K
>
> I tried adding &TRANSITION_STATE
>                                   &DIMER
>                                              &ROT_POT
>
> then choose a different minimizer but nothing changed (at the top level in 
> the &GEO_OPT section I am also using CG minimizer)
>
> I am using a cp2k compilation from 228/04/09. This is the motion section 
> of my input file
>
> &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? 
>
> thanks
>
> Lekpa
>
>
>
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