[Pw_forum] makov-payne or ee

[Stefano de Gironcoli]

Sorry for my previous message.
Lorenzo is right. Makov Payne correction is only implemented for ibrav = 
1,2,3
stefano

Lorenzo Paulatto wrote:
> 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
>
>
>