Dear QE users,
I am calculating the charged isolated clusters and find that PWSCF deal
with negative charged system by adding an homogenous positive charge background
and using Makov-Payne corrections [Phy. Rev. B 51, 4014 (1995)]. As described
in above reference, Mokov-Payne method calculated the total energy of negative
charged cluster and uniform positive background as E_0, and divide the total
charge density into two neutral part, the electrosta
ic energy of one of which is Madelung energy E_11, and the interaction energy
of two neutral part is E_12. Then Mokov-Payne consider the expected energy of
negative cluster as E = E_22 = E_0 - E_11 - E_12. However, I don't think E is
the energy of negative cluster but of the negative cluster plus one positive
point charge, which is a neutral system.
I am looking forward to your replies. Thanks.
best
Yin Wanjian
Ph.D Candidates
Department of Physics, Fudan University
Shanghai, China
