Dear Users,
Suppose I ran a SIESTA calculation with net charge q on a periodic system.
The magnitude of the first order energy correction based on the multipole
expansion is:
delta_E=alpha*q^2/(2*epsilon*L),
where alpha is the Madelung constant, epsilon is the dielectric constant
and L is the supercell length.
My question is: in order to obtain the corrected energy, should delta_E be
added or subtract from the total energy in SIESTA?
Thanks,
FG
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SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
