What I understood from the first paper you mention is that the recipe used by QE is a good approximation to the correct term and it is fine for most purposes.
P. On Thu, Oct 22, 2015 at 10:18 PM, Mostafa Youssef <myous...@mit.edu> wrote: > Dear Manhong, > > As far I know the incosistency of treating charged defects within PAW > formalism discussed in PHYSICAL REVIEW B 89, 045116 (2014) has not been > resolved in any pseudopotential code. I wish I can devote more time to > study this paper more carefully. > > Regarding the second paper, PHYSICAL REVIEW B 91, 024107 (2015), it > suggests that the arbitrariness in the reference of the electrostatic > potential has a sizable effect on the pressure (stress) calculated by DFT > codes for charged systems. Figure 1 tells the whole story. The authors > suggested a method to correct for that given the bulk modulus (eleastic > constants) and the deformation potential. of the host semiconductor. > However, the paper is of concern if you plan to do variable cell > relaxation. Most of the charged defects papers focus on fixed volume > calculations claiming that this is a good way to represent dilute limit of > defects. > > In summary, if you plan to do fixed volume calculations, the second paper > should not be of concern (roughly speaking). Resolving the inconsistency > of the first paper is to be implemented. To avoid it one might use all > electron code. > > > M. Y. > MIT > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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