Hi
most of the times, in my recent geometry optimisation of nanoparticles linked to ligands, the system is not happening electronic convergence within NELM. even if i increased to very high value, say for testing 300 or more.
i checked nearest neighbor atoms and adjusted manually, tried BMIX, AMIX values variation. in few cases changing ALGO has helped but in other cases, NO.
What could be a summarised reason for this? did anyone faced this type of issue before?
Regards