Welcome to the BN nanoribbon test system.

This example studies a B vacancy in a BN nanoribbon in the -1 charge
state. The complete electrostatic correction for this system 
involves computing the following terms 
(see Eqn 2 and Eqn 3 in CoFFEE paper):

1. Lattice correction term: E^{lat}, obtained from the
   model calculations.
   The details on computing E^{lat} are provided in 
   the folder Model_Scaling/
2. Potential alignment term: -\Delta V_{q/0}, Eqn 5
   in the paper.
   The details on computing this term are provided in 
   the folder PA_q0/
3. Potential alignment term: -q\Delta V_{0/p}, Eqn 2
   in the paper.
   The details on computing this term are provided in
   the folder PA_0p/

Complete correction for the 6x14x6 super cell,
E_corr = E^{lat} + (-\Delta V_{q/0}) + (-q\Delta V_{0/p})
E_corr = 0.423 + 0.0 + 0.01 eV
E_corr = 0.433 eV

Uncorrected formation energy: 8.94 eV 
Corrected formation energy: 9.373 eV

The QE_input/ directory provides the
Quantum Espresso input file for the alpha = 10
super cell calculation with a B
vacancy in the -1 charged state.
We also provide the pseudopotentials.
