QE.Li-migration.d

Diffusion of an intercalated lithium atom in graphite (the system consists of 25 atoms) from one site to the other over the C-C bond. The initial displacement is generated on the Li atom along the x-direction.

Description: The initial displacement is generated on the Li atom (index 25) along the x-direction. Additionally, for this example the number of initial displacements and the magnitude of the displacement is slightly increased by specifying

push_mode = 'list'
push_ids = 25
push_add_const(:,25) = 1.0, 0.0, 0.0, 0.0
ninit = 4
push_step_size  = 0.40

Launch command:

To launch this example simply run:

./run_example.sh

or like a regular QE calculation by adding the -partn flag:

mpirun -np N /QE_path/bin/pw.x -partn -in relax.Li-migration.graphite-3x2x2.in > relax.Li-migration.graphite-3x2x2.out

Expected results: The saddle point should involve the Li atom on a bridge site in graphite, with a barrier of 0.0269 Ry ( 0.37 eV). A sample of the expected output is in reference.d, this example was based on of the examples presented in the publication discussing the R-NEB method.