Hello dear QE users, I have a question regarding pre-optimization of starting and ending points of NEB.
Dealing with multi-scale simulation of a vacancy migration in a huge supercell (say, 350-400 atoms), should one make a pre-optimization of starting and ending points of a path? I tried both ways and came to the conclusion that pre-optimization pushes the system away from the minimum energy path (leading to the increased barriers), because pre-optimization implies too deep restructuring towards deeper minimums rather than the local minimums closest to the minimum energy pathway. In my opinion it is more physical if a migration corresponds to a minimum energy pathway AND minimum restructuring. If you would simulate vacancy migration in a huge supercell with NEB optimization, would you optimize starting and ending points? Why? Thanks in advance and hope to hear your opinions and reasonings, Regards, Alex. -- ------------------------------ This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email. _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
