VASP.Al-vac.d

Diffusion of vacancy in aluminum crystal of 31 atoms. The inital push of ARTn moves a single atom. The direction of the push is specified as a with axis (1.0, 0.0, 1.0).

Description: The ARTNn input file artn.in specifies the initial push on one atom, specifically the index 1, whereas the direction of the initial push is specified as a random vector in the cone of 45 degress with axis (1.0, 0.0, 1.0), on atom index 1:

push_mode = 'list'
push_ids = 1
push_add_const(:,1) = 1.0, 0.0, 1.0, 0.

Launch command:

Make sure to modify the VASP_PATH variable in run_example.sh to point to the location of the VASP E/F engine on your system. Then launch this example by running:

./run_example.sh