NEB convergence

Vasp transition state theory tools

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kambiz
Posts: 39
Joined: Tue Mar 01, 2011 12:35 am

NEB convergence

Post by kambiz »

Dear Prof. Graeme,

I have a problem with my NEB calculation. First I used IBRION = 3 and POTIM = 0.03 to decrease the forces below 0.8. Then I used different optimizers to continue the calculations. But after some steps the forces become high. I used LBFGS, FIRE and Damped MD as optimizers to continue my calculations. I ve never faced this before. I d really appreciate your help.

Regards
Kambiz
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