The ABINIT Users Mailing List ( CLOSED )

[Nicola Marzari <marzari@mit.edu>]

matthieu verstraete wrote:
> if your periodic cell is charged the coulomb energy should explode. 
> Abinit can deal with this if a uniform compensating charge is added 
> (http://www.abinit.org/Infos_v5.6/input_variables/vargs.html#charge). In 
> principle you should add corrections to the energy (e.g. Makov and Payne 
> http://prola.aps.org/forward/PRB/v51/i7/p4014_1 although this is far 
> from the best, see also PA Schultz's articles), but these are not 



Dear Matthieu, Abiniters,


maybe this is a bit of self-promotion, but look also at PRB
77 115139 (2008) - e.g. Eq 21 corrects what we believe is an
incorrect quadrupole term in the Makov-Payne expression.

                        nicola


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Prof Nicola Marzari   Department of Materials Science and Engineering
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