[ase-users] Dimer convergence

[Alaithan, Zainab]

Dear ASE-users,

My dimer calculations hasn't converged after 130 steps and the forces are fluctuating. I read in the article that 20 steps were the average number of steps required for convergence. but how about the behaviour of the forces and the curvature should I pay attention to them or just wait and see after 200 steps?  I started from a converged NEB calculation, and I was expecting that it will converge fairly quickly.

Best Regards,

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