QE.Si-vac.d

Description:

This example shows how to use pARTn in QE, to compute the diffusion of a single vacancy in a Si crystal.

The input structure is given in the QE input file relax.Si-vac.in.

Launch command:

The example can be launched as:

./run_example.sh

or as any QE calculation:

mpirun -np N /QE_path/bin/pw.x -partn -in relax.Si-vac.in > relax.Si-vac.out

Expected results:

The computed energy barrier should be around 0.018 Ry. See also the reference result files in the reference.d directory.