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.