Hi,
I'm asking regarding the NEB method. I tried modifying the code from the tutorial to apply the NEB method to a bulk material to understand some phase transition issue. However, I keep getting force=nan error. I've narrowed it down to the codes in NEB.py when it tried to get the tangent between images which gives a nan value. As I'm not sure of how to get the tangent, or what it means, so I don't know how to change to code to make it works.
Any suggestions are greatly appreciated. Thanks in advance.
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Note: I've modified the code NEB.py and somehow it works.
Change the line:
utangent=tangent/length(tangent)
To:
if max(tangent)-0. < 0.01:
utangent=tangent
else:
utangent=tangent/length(tangent)
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