Dear VASP community,
Is there a possibility to run mBJ calculation with LEPSILON = .TRUE. for calculating Born effective charges.
the error message indicates that the combination of METAGGA and Linear response is not possible.
Thank you
LEPSILON with metaGGA
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fabien_tran1
- Global Moderator
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Re: LEPSILON with metaGGA
Hi,
This is unfortunately not possible. The combination of MGGA functionals (including mBJ) with LEPSILON=.TRUE. is not yet implemented, but hopefully it will in some future time.
This is unfortunately not possible. The combination of MGGA functionals (including mBJ) with LEPSILON=.TRUE. is not yet implemented, but hopefully it will in some future time.