madelung correction for charged system
Posted: Mon Jan 14, 2013 6:17 am
According to vasp manual, vasp use following formula.
http://cms.mpi.univie.ac.at/vasp/vasp/M ... SILON.html
E_{madelung} = e^2q^2alpha/Lepsilon
However, correction term in original paper, G. Makov and M.C.Payne, Phys. Rev. B 51, 4014 (1995), is smaller by a factor of 1/2.
What am I missing?
<span class='smallblacktext'>[ Edited ]</span>
http://cms.mpi.univie.ac.at/vasp/vasp/M ... SILON.html
E_{madelung} = e^2q^2alpha/Lepsilon
However, correction term in original paper, G. Makov and M.C.Payne, Phys. Rev. B 51, 4014 (1995), is smaller by a factor of 1/2.
What am I missing?
<span class='smallblacktext'>[ Edited ]</span>