[Wien] Born effective charge calculation

[Wien2k User]

Dear Prof. L. Marks,

Thank you for your reply

Le dim. 6 sept. 2020 à 03:40, Laurence Marks <laurence.marks at gmail.com> a
écrit :

> 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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