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?
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madelung correction for charged system
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nwan
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madelung correction for charged system
Last edited by nwan on Mon Jan 14, 2013 6:17 am, edited 1 time in total.
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tlchan
madelung correction for charged system
Maybe one formula uses Hartree as the units, and the other uses Rydberg. This can cause a factor of 2 difference.
Last edited by tlchan on Sat Feb 16, 2013 7:15 am, edited 1 time in total.