NEB calculation problem

Vasp transition state theory tools

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ali7
Posts: 1
Joined: Fri Jun 01, 2018 12:59 pm

NEB calculation problem

Post by ali7 »

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!!
graeme
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Posts: 1959
Joined: Tue Apr 26, 2005 4:25 am
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Re: NEB calculation problem

Post by graeme »

If you post a .tar.gz of the calculation, we can probably debug it.
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