Dear Espresso users,
my question is not related to any specific system, since it always happened to all of them. When I perform DFT+U calculations for bulk systems (e.g., NiO, Fe2O3, YIG, etc), they usually converge very quickly. However, when I try to perform calculations for the corresponding surfaces, they do not converge. I've been using mixing_mode='local-TF' and descreasing mixing_beta to values as low as 0.05 for the surface calculations, with no success. Can any of you with experience in this kind of simulation (DFT+U and surfaces) share what you usually do to have converged calculations? Best regards, Roberto
_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
