Choosing the K_SPRING in a CI-NEB calculation
wolfshow
wolf... at gmail.com
Mon May 26 07:11:46 UTC 2014
Dear all CP2K users,
I am a freshmen to CP2K. I choose a CI-NEB calculation as my first project.
Is there some suggestion on how to choose a K_SPRING in the CI-NEB
calculation?
In the .ener output file, the distance between adjacent images were also
given. What does this distance mean?
In a correct calculation, I think the energy of each image
gradually decreased and finally converged. How about these distance values ?
Thank you all very much!
Fengchao
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140526/523619ca/attachment.htm>
More information about the CP2K-user
mailing list