Dear SIESTA users, I would like to ask whether it is possible to calculate energies of intraceneter transitions between impurity levels, calculating differences between formation (or total) energies of the supercell with different occupation of defect orbitals of the impurity in a given charge state?
How can I change the occupation of d-orbitals, for example from e°4 t°4 to e°3 t°5 (d°8 configuration), when the calculations are conducted, using SIESTA code? Thank you very much in advance! Sincerely, Ivetta
