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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110223/b0b8a3cd/attachment.htm
