[Pw_forum] ion problem
Cyrille Barreteau
cyrille.barreteau at cea.fr
Thu Nov 15 08:47:24 CET 2007
Dear Nicola
Thank you for this interesting reference which is exactly the
subject of my "worries"..
cyrille
--
==================================================================
Cyrille Barreteau | phone : +33 (0)1 69 08 29 51
CEA Saclay | fax : +33 (0)1 69 08 84 46
DSM/DRECAM/SPCSI | email cyrille.barreteau at cea.fr
Batiment 462 |
91191 Gif sur Yvette Cedex FRANCE
~~~~~~~~~~~~~~~~~~~~~~~~
http://www-drecam.cea.fr/Images/Pisp/cbarreteau/cbarreteau_fr.html
==================================================================
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
>>
>>
>>
>
>
>
>
More information about the Pw_forum
mailing list