[Wien] Born effective charge calculation

[Laurence Marks]

>From what I have found and my tests, either -eece or +U are better as GGA's
overestimate. MBJ does not appear to be better. However, values are often
not that well measured experimentally.

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sat, Sep 5, 2020, 19:09 Wien2k User <wien2k.user at gmail.com> wrote:

> Dear Wien2k users,
>
> Is it more precise to use mBJ for the calculation of born effective charge
> or gga is sufficient? (in a case where there is no comparison values)
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