Regarding vacancy concentration in lammps

Sir, how I incorporate dump files in lammps MSD calculation code to calculate vacancy concentration for a compound and individual elements.

I want to ask that suppose there is an alloy system AB2. I want to calculate number of vacancies for self diffusion of A and B, and interdiffusion of AB2.

Any help highly appreciated

If you already have a dump file from a previous simulation, a possible strategy is:

  1. Define groups for atom types A and B, e.g. group A type 1
  2. Compute the MSD for each group, e.g. compute c1 A msd.
  3. Use the rerun command to read the dump file.

For more information, please study the scripts in lammps-source/examples/DIFFUSE.

Thank you sir