Dear Community,

I am facing problems during the singlepoint calculations for phonons from Phonopy. For some geometries, the SCF doesn't want to converge even after 660 SCF iterations. I tried many different algoritms - Conjugate, Damped, Fast, Veryfast. I am thinking of changing LREAL in these calculations. Would that be OK? Do you have any other ideas how to solve this problem?

Thank you in advance.

More Piotr Szkudlarek's questions See All
Similar questions and discussions