QE.graphene.d

Diffusion of a vacancy in a graphene sheet of 11 atoms. The initial displacement is generated on a C atom along the y-direction.

Description:

The ARTNn input file artn.in specifies a constrained initial push on atom index 1, along the y direction and the number of initial displacements is limited to 2:

push_mode = 'list'
push_ids = 1
push_add_const(:,1) = 0.0, 1.0, 0.0
ninit = 2

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.graphene-3x2.C-vac.in > relax.graphene-3x2.C-vac.out

Expected results: The saddle point should involve a C atom inbetween two vacant sites, and it is associated with a barrier of 0.0772 Ry ( 1.05 eV). A sample of the expected output is in reference.d, this example is based on the examples presented in the publication discussing the R-NEB method.