[Pw_forum] makov-payne or ee

[Lorenzo Paulatto]

Replying to message "[Pw_forum] makov-payne or ee" from ali kazempour  
(17/11/09):
> 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  
> supercell.?

No, Makov-Payne correction is only implemented for cubic lattices  
(ibrav=1,2,3).

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.

regards


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Lorenzo Paulatto
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