[Pw_forum] ion problem

[Nicola Marzari]

Dear Cyrille,

if you are interested in this problem, you might want to
have a look at http://arxiv.org/abs/0709.4647 , and in
particular at Fig 5.

The published Makov-Payne correction is actually incorrect
in the charge*quadrupole term.

			nicola


Cyrille Barreteau wrote:
> Dear all
> 
> I have a question related to this problem.
> I am interested in the study of charged clusters.
> If I understand well, due to to the periodicity of the plane wave codes
> one has to substract the correct "background" in order to keep the
> energy from going to infinity..
> 
> I would like to compare the energy of clusters with different
> charges -e -2e etc... Do you have some advices to do such calculation?
> Is it necessary to take even larger supercells than for neutral clusters?
> 
> thanks in advance
> 
>   cyrille
> 


-- 
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Prof Nicola Marzari   Department of Materials Science and Engineering
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