Re-optimising transition state using dimer method

[Tobias Kraemer]

Dear Matt and Luca

thanks to both of you for your valuable comments. Guess this is exactly 
what I was after. I will play around with this input.

Best

Tobi 



On Tuesday, September 1, 2015 at 5:11:13 PM UTC+1, Tobias Kraemer wrote:
>
> Hi all,
>
>
> I am trying to re-optimise a transition state structure which has a 
> spurious (small) imaginary mode on top of the large imaginary mode which 
> corresponds to the transition state. I've also tested doing a constrained 
> optimisation fixing selected atoms involved in the transition state, which 
> also worked in this particular case. Howeve, I would also like to try our 
> the dimer method for the purpose of re-optimising a transition state 
> structure. To this end, I have composed an input, however, the job crashes 
> and I keep getting an error message about certain line Search type not 
> being implemented (looks quite obvious from the message). However, I can't 
> seem to find what I need to change to make it work. Your advice would be 
> much appreciated. The motion section can be found below, full input file 
> also uploaded. 
>
> Any ideas on how to correctly set up a calculation using the dimer method 
> are welcome
>
>
> Thanks for your help
>
> Tobias
>
>
>  ************************************************************************
>  *** 16:48:48 ERRORL2 in cg_utils:cg_linmin processor 0  :: err=-1000 ***
>  *** UNIMPLEMENTED, Line Search type not yet implemented in CG for TS ***
>  *** search.                                                          ***
>  ************************************************************************
>
>
>  ===== Routine Calling Stack =====
>
>            10 cg_linmin
>             9 cp_cg_main
>             8 geoopt_cg
>             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
>
>
>
>
> &MOTION
>   &GEO_OPT
>     TYPE TRANSITION_STATE
>      &TRANSITION_STATE
>        METHOD DIMER
>         &DIMER
>         &ROT_OPT
>           OPTIMIZER CG
>         &END ROT_OPT
>        &END DIMER
>      &END TRANSITION_STATE
>     OPTIMIZER CG
>     MAX_FORCE 8.0E-4
>     MAX_ITER 500
>   &END GEO_OPT
>   &PRINT
>      &TRAJECTORY
>       &EACH
>          GEO_OPT 1
>       &END EACH
>     &END TRAJECTORY
>   &END
> &END MOTION
>
>
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