QE.Al-vacancy.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 random vector in the cone of 45 degrees 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, 45.0

In the QE input file relax.Al-vacancy.in, the option nosym = .true. from &SYSTEM card, and the option ion_dynamics = 'fire' from the &IONS card need to be set.

Launch command: Launch as any QE calculation, specifying the -partn flag:

mpirun -np N /QE_path/bin/pw.x -partn < relax.Al-vacancy.in

Expected results: You should obtain similar results as the ones reported in directory reference.d. Read more about pARTn output files here.