Dear users, In metallic systems with a fairly sizable electronic smearing temperature T, is it accurate to claim that
(i) in a single point calculation, the free energy is the representative energy of the system (due to the addition of -TS to the total energy U) (ii) in a variable cell optimization, the enthalpy is the representative energy of the system (due to the addition of the PV term to the energy). Thanks!
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
