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Hello dear Vasp users;
I want to calculate formation energy of defects -for now- without corrections. i hope to get a qualitative calculation; because the band gap and super-cell corrections seemed as a next step to me.

Here what I've understood about the process:

1. After optimizing the geometry of neutral host and getting total energy of the supercell,
2. then the defect is added to the structure and re-optimization is done.
3. If the defect causes a net charge, NELECT flag is used to get charged super-cell, we get a new total energy from this calculation.
4. The defect atom is put in a large cell (or an elemental lattice) to get its energy

Formation energy is 3-1+4 ?
What should we add to this calculation?

How can we calculate the chemical potentials of defects ?

Thank you for advance

<span class='smallblacktext'>[ Edited ]</span>

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