Fermi energy and Total energy within Dipole correction

[Damien]

Hi all,

I first relaxed a structure (adsorbed species onto a surface) until the forces acting on each atom decays below 0.005 eV/atom. Then, I used the dipole correction (LDIPOL = T and IDIPOL =3) to correct the field induced by the periodicity of the supercell.
The problem is that my total energy and the Fermi energy are different between dipole corrected and uncorrected relaxed structure.

Moreover, I did the same calculation with the clean surface which provides the same energies (the difference is only 1 meV) with and without dipole correction.

So, my question is what is the most trustable energy for my "surface+chemical species" structure ? Is that the energy with or without the dipole correction?

Kind regards,

Damien

[Damien]

Hi all,

Actually, I have another question for this thread:

Is it better to calculate the band structure as well as the density of states from the "dipole corrected" relaxed structure or not ?

Thank you in advance,

Kind regards,

Damien