LAMMPS.Al-vac-EAM.d/

Description:

The starting configuration is a crystal Al with a single vacancy. The ARTNn input file artn.in specifies the initial push on one atom, specifically the index 251, whereas the direction of the initial push is specified as a random vector in the cone of 45 degress with axis (1.0, 1.0, 0.0), on atom index 251:

push_mode = 'list'
push_ids = 251
push_add_const(:,251) = 1.0, 1.0, 0.0, 45.0

Launch command:

Launch the same way as your favourite LAMMPS calculation: ./lmp -in lammps.in

Expected results:

Read more about pARTn output files here.

By visualizing the LAMMPS dump file in config.dmp you should see the whole process of finding the vacancy diffusion. The ARTn output should report an energy barrier of 0.369 eV.

If you uncomment the last line of artn.in:

zseed = 49550570

you should hopefully obtain the same results as the ones reported in directory reference.d.