How to set variable spring constants for CI-NEB?

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robinz...@gmail.com

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Mar 11, 2024, 10:00:22 AM3/11/24
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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.


Marcella Iannuzzi

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Mar 12, 2024, 4:35:56 AM3/12/24
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Hi ?
Do you mean .. ?
Regards
Marcella
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