[CP2K-user] Treating equivalent atoms in NEB

ar26... at gmail.com ar26... at gmail.com
Mon Apr 8 09:10:07 UTC 2019

Dear all,

I'm performing some NEB calculation where my reference structure are in xyz 
format. I get a good energy profile, except from some high energy peaks 
that are related with the fact that the method is trying to swap 2 
equivalent hydrogen atoms in a CH3 group. I guess I could change the order 
of this atoms in my reference structure xyz files, so that the closest 
hydrogen in the reactant and product structures are in the same position. 
But is there a way within CP2K to say that this atoms are equivalent and 
there is no need to swap them?

Thanks in advance. Best regards,

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