NEB calculation problem
Posted: Fri Jun 01, 2018 1:41 pm
Hello everyone
I would like to inquire about the problem happened during I am trying to calculate the activation energy barrier.
I used VTST script makeneb.pl to create several transitions states then NEB calculation takes a place. the problem is that the result is strange. I got distorted structures for all states between the initial and the final state.
any help or suggestion is really appreciated
Best Regards!!
I would like to inquire about the problem happened during I am trying to calculate the activation energy barrier.
I used VTST script makeneb.pl to create several transitions states then NEB calculation takes a place. the problem is that the result is strange. I got distorted structures for all states between the initial and the final state.
any help or suggestion is really appreciated
Best Regards!!