[Pw_forum] Makov-Payne electrostatic correction for non-cubic lattices

Weslley Souza Patrocinio weslley at vonbraunlabs.com.br
Wed Feb 23 15:24:59 CET 2011

Hi, people.

I'm initiating the use of this software and I'm interested in use the
Quantum-Espresso platform to calculate a charged defect in a dielectric with
hexagonal lattice. I found in the QE documentation that the Makov-Payne
method of electrostatic interaction correction is implemented. However, the
final expression of the correction given in the Makov & Payne work is
associated to cubic lattice systems, but the formalism presented in the
paper can be expanded to other crystalline lattices.

I want to know if QE uses the Makov-Payne approach only for cubic systems or
for other lattice types. If doesn't work for hexagonal lattices, I will find
some convergence problem in the ground state calculation due the periodic
boundary conditions (PBC) interactions ?

My bests,

Weslley Souza Patrocinio

Nanotechnology group
Wernher von Braun Center for Advanced Research
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