[CP2K-user] [CP2K:20018] Re: How to set variable spring constants for CI-NEB?

[Marcella Iannuzzi]

Hi ?
Do you mean .. ?

   - 
   
   K_SPRING 
   <https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/BAND.html#CP2K_INPUT.MOTION.BAND.K_SPRING>
   
Regards
Marcella

On Monday, March 11, 2024 at 3:00:22 PM UTC+1 robinz... at gmail.com wrote:

> Dear developers,
>         I recently used CI-NEB and read the original paper by Henkelman. 
>        In the last section of the paper, he described that using the 
> variable spring constants will give a better approximation of the tangent 
> near saddle point. However I cannot find such setups for variable spring 
> constants in CP2K. Has this not been implemented yet or is it hidden 
> somewhere? I also checked the regtest where no similar setup is given.
>
> Thanks for all taking time.
>
>
>

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