Optimize the structure of materials

[jeong9090]

Hi,

I'm working on MD simulation with LAMMPS.

I'm building some materials structure with VNL academic version.

While MD simulation with LAMMPS, NPT, NVE and thermal equilibrium steps were conducted before calculating.

If I make a material structure with VNL and it is exported to LAMMPS input file, do I need to optimize the material's structure before exporting LAMMPS input file?

If I have to do it,  please let me know its process.

I'd really appreciate it.

Thanks,

Jaeyoung Jeong

[Petr Khomyakov]

I guess it is totally up to you how to do it. You can do geometry optimization of the structure in QuantumATK, and I presume the same can be done in LAMMPS. 

[jeong9090]

Hi,

Thanks, Petr Khomyakov