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