This folder shows you how to compute the 
potential alignment term, \Delta V_{0/p} (Eqn. 2 
in the CoFFEE paper)

It involves comparing the planar averaged DFT 
potentials between the neutral and pristine cells, 
-q(V_0 - V_p), far from the defect site. 

Complete details on the DFT calculations are
provided in the paper. 
We provide the planar averaged V_p and V_0
potentials computed using Quantum Espresso for the 6x6x6
super cell in the files:
plavg_p_a3.plot and plavg_0_a3.plot
These can be generated from your DFT calculation by 
writing the DFT potentials into a cube/xsf format. 
The cube/xsf file can then be planar averaged using 
the utility plavg.py, located in the path:
path_to_CoFFEE_folder/PotentialAlignment/Utilities/
The details on how to run this script is provided in 
the same folder.

Use the script plot_DV0p.py to plot this difference
and find the value far from the defect site.

This term is small as well, about 0.04 eV
