Dear Siesta Users,
We are currently studying charged defects in bulk materials with
SIESTA. In the case of such systems, the total energies obtained must
be usually treated with care and a number of corrections can be
applied. My question is about the way SIESTA accounts for these
corrections or not.
I guess that charging a supercell (variable "netcharge") is performed,
as in other codes, that is, by suppressing the G=0 Fourier component
of the electrostatic potential to avoid divergence of the total energy
(tell me if I'm wrong...).
In the documentation of the code and in [Soler et al, J. Phys. Cond
Matt 14 (2002), 2745], it is said that in that case, the Makov and
Payne correction is added automatically (only in the case of SC, BCC
or FCC cells).
Does it mean that using a charged cubic supercell, this correction is
taken into account in the total energy provided by the code (whatever
a molecule with vacuum around or a bulk supercell) ?
Any advice is wellcome.
Thanks in advance,
Cheers
Gregory
