[CP2K-user] [CP2K:20015] How to set variable spring constants for CI-NEB?

robinz...@gmail.com robinzhuangs at gmail.com
Mon Mar 11 14:00:22 UTC 2024


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.


-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/0edf1931-38ec-4a87-851e-3972417bbc8an%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240311/f7a59313/attachment.htm>


More information about the CP2K-user mailing list