Welcome to the MoS2 test system.

This example studies a S vacancy in monolayer MoS2 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 4x4x4 super cell,
E_corr = E^{lat} + (-\Delta V_{q/0}) + (-q\Delta V_{0/p})
E_corr = 0.172 + 0.0 + 0.04 eV 
E_corr = 0.212 eV

Uncorrected formation energy: 4.438 eV
Corrected formation energy:4.650 eV

The QE_input/ directory provides the
Quantum Espresso input file for the 6x6x6
super cell calculation with a S
vacancy in the -1 charged state.
We also provide the pseudopotentials.
