NEB Analysis script/tool issue

Vasp transition state theory tools

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clayborne
Posts: 2
Joined: Tue Sep 11, 2012 8:55 pm

NEB Analysis script/tool issue

Post by clayborne »

Hello. I am new to using the NEB analysis script/tools. I am observing some strange results with the nebspline and nebbarrier scripts. I am using Vasp5.2 Post job-execution, there are forces listed for the atoms and for the band in the individual 0*/OUTCAR files. However, in the output of neb.dat the forces listed for these images are 0.000000 (except on the endpoint images). Then the spline fit looks unusual upon further analysis. Can you please provide assistance in understanding the source of this behavior? I am attaching the files. Thank you in advance.

Andre C.
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NEB_ANALYSIS.tar
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graeme
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Re: NEB Analysis script/tool issue

Post by graeme »

You do not have our vtstcode linked into the vasp binary for which the NEB calculation was run.
clayborne
Posts: 2
Joined: Tue Sep 11, 2012 8:55 pm

Re: NEB Analysis script/tool issue

Post by clayborne »

Thank you.
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