[Wien] Formation energy of impurity charge states

[Marcelo Barbosa]

Dear Sirs,

When comparing the formation energies of two charge states of an impurity in a semiconductor as a function of the Fermi level, it is said that a correction term must be added to align the electrostatic potential from the supercell with the impurity (using a position far from the impurity) and from a supercell of the pure bulk material with the same size (see e.g. DOI: 10.1063/1.1682673).

The electrostatic potential is calculated in LAPW0, but how can I find the value corresponding to a specific position in my supercell?


Best regards,
Marcelo