[ase-users] Fluctuating forces-NEB

[Divya Bohra - TNW]

Dear All,

I am using MDMin with a step size of 0.1 to perform a NEB calculation. Even after 100 steps, I observe that even though the energy decreases systematically, the forces are constantly fluctuating between very high values of 0.5 eV/Ang-2 eV/Ang. I tried running the same NEB calculation using BFGS and the forces continue to fluctuate and now the energy also does not decrease monotonically. Any ideas why this could be happening?

Best regards,
Divya
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