How to generate intermidiate replicas (with kinks) using linear interpolation for NEB calculations LAMMPS?

16 April 2024 1 5K Report

I am interested to calculate the peierls barrier for the movement of screw dislocation in BCC iron between two peierls vally. For this I am using nudged elastic band (NEB) method in LAMMPS.

We developed initial and final replicas using ATOMSK. However we have to create intermediate replicas having Kinks (between initial and final position) using linear interpolation.

Is there any mathematical relation for generating such replicas or any software that can be used for the same purpose.

Please leave your comments.

Thanks

Shaswat Mohanty

LAMMPS will be able to give you the intermediate configurations from the NEB calculations.

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