[QE-users] NEB calculation

[imane BEZZAOUI]

Dear developers,

My objective is to calculate the activation energy. I optimized the initial
and final states and then: i ran an NEB calculation, but it did not
converge. When I check the activation energy, it appears to oscillate. Do
you have any suggestions to improve convergence?
I also have a question about the parameter nstep_path, which the manual
describes as the number of ionic + electronic steps. For my system, there
are 35 atoms, and I used 10 images between the initial and final
configurations i set nstep_path :150 . What value of nstep_path would you
recommend in this case?
Thank you in advance for your guidance.

Best regarde
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