[Pw_forum] makov-payne or ee
Stefano de Gironcoli
degironc at sissa.it
Tue Nov 17 12:17:21 CET 2009
Sorry for my previous message.
Lorenzo is right. Makov Payne correction is only implemented for ibrav =
Lorenzo Paulatto wrote:
> Replying to message "[Pw_forum] makov-payne or ee" from ali kazempour
>> I want to do charged calculation in a supercell that is not cubic. I saw
>> esspresso can do makov-payne by " asuume_isolated=.true' in periodic
>> boundary condition and also do ee in open boundary condition. Since my
>> supercell is not cubic how can I use makov-payne for non-cubic
> No, Makov-Payne correction is only implemented for cubic lattices
> MP correction is based on the analytic summation of dipole and quadrupole
> terms it is in principle extendible to any kind of lattice. You "only"
> have to compute the analytical integrals and plug the expressions in the
> code, if you are willing to contribute the analytical part, I'm willing to
> give support for the implementation.
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