Total energy calculation about charged defects

[sunncepu]

Dear all,

I want to calculate total energy and do structure optimation for charged defects in semiconductors. But recently two papers on PRB by
Dr. Fabien Bruneval et al point out VASP may miss some terms for such calculations.

(1) Phys. Rev. B 89,045116 (2014). Title " Consistent treatment of charged systems within periodic boundary conditions: The projector augmented-wave and pseudopotential methods revisited "
(2)Phys. Rev. B 91,024107 (2015) , this paper talks about absolute level of eletrostatic potential. The title is "Pressure, relaxation volume, and elastic interactions in charged simulation cells".

My questions are: (1) how to comment these two papers?
(2) If these two papers are correct, does vasp have the corresponding modifications?


Thanks a lot!


Paul
NCEPU, China

[admin]

Tools for treatment of charged systems with periodic boundary conditions
are in vasp group not developed. Contact authors of those papers.