How to use 2NNMEAM+Qeq potential in LAMMPS

Dr. Lee introduced 2NNMEAM+Qeq interatomic potential into LAMMPS code, but not officially at LAMMPS hompage.

[E. Lee, K.-R. Lee, M.I. Baskes, B.-J. Lee, A modified embedded-atom method interatomic potential for ionic systems: 2NNMEAM+Qeq, Phys. Rev. B 93 (144110) (2016) 1–21, https://doi.org/10.1103/PhysRevB.93. 144110.]

If you are interested in using it, we can give you the code and LAMMPS potential parameters

I attached some files

1.     Modified_source_code : LAMMPS codes that should be modified before compiling. ( to calculate 2NNMEAM+Qeq )

-   Use “lammps-14 May 2016” version

-    Recompile LAMMPS after modifying the initial source code(copy 1.Modified source code/ files into both src/ , src/QEQ/ folder and then compile))

2. Database : Example parameters for Li-Co-O

3. Input_file : Input file for LAMMPS to do the calculation. (In.heat: for heating, in.cool: for cooling)

4. Example_LiCoO : example for running LiCoO2 structure 0K relaxation. (I already did the calculation using ‘qsub cool.pbs’ command)

Hope this will help your research

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Joonho Ji

Ph.D candidate

Materials Science and Engineering, POSTECH

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