LAMMPS.Si-vac.d

Description: This example shows how to use pARTn in LAMMPS, to compute the diffusion of a single vacancy in a Si crystal. There are two input structures containing the same defect:

• conf.sw with 511 atoms;

• conf_big.sw with 7999 atoms.

The choice of which simulation box is used affects both input files, the LAMMPS input in lammps.in, and the ARTn input artn.in, see the comments in both files.

The example is launched like a regular LAMMPS calculation:

The energy barrier should be around 0.5 eV for both simulation boxes.