Question about NEB method to find the minimum energy path of single atom

LAMMPS LAMMPS Mailing List Mirror
1

Hi Steve;

First, thank you very much for your previous help. I have another question to ask about NEB method. I have tried to calculate the potential barrier of Hydrogen atom in metallic bulk fcc box by displace it from its initial position to the final one. I have given it in a separate file the final coordinates, but the problem is when i have analyzed the output file I observed that the Hydrogen atom do not localized in those final coordinates ! could you help me to resolve this problem ?

Best regards

2

As the neb command doc page explains, both the initial
and final states may move during NEB if they are not
in minimum energy configs. If your final state is moving
significantly, it is likely not in a minimum energy config.

Steve