VCNEB energy increases suddenly after about 60 steps

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sourav guha

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Jan 28, 2025, 2:24:09 AM1/28/25
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Hello,
I have used pmpaths.py to generate the trajectory between my endpoints, however, the enrgy barrier as calculated by VCNEB  increases significantly at around 60/70th step and stays there for atleast 100th step.

Is there any particular reason for this? For how many steps should I keep on continuing this calculation if I hope to reduce this barrier?

Regards,
Sourav
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