[Pw_forum] ion problem

[Cyrille Barreteau]

Dear Nicola

Thank you for this interesting reference which is exactly the
subject of my "worries"..

cyrille

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Nicola Marzari wrote:

>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
>>
>>    
>>
>
>
>  
>