[Wien] does dftd3 not work with mBJ

[fatima DFT]

Thank you Sir for a detailed explanation.

First goal is to optimize the geometry and then band gap.

I got your point.

Thank you very much
Fatima




On Sat, Dec 26, 2020, 00:56 Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:

> Hello,
>
> When mBJ is specified with XC_MBJ in case.in0, ​the total energy is
> calculated with LDA (grep for :POT in case.scf).  There exist no dftd3
> parameters for LDA. You have to specify another functional (e.g., PBE) for
> the energy in case.in0:
> EX_PBE EC_PBE VX_MBJ VC_LDA
>
> Besides, I see no interest in combining dftd3 and mBJ. mBJ is for the band
> gap, while dftd3 is for the geometry and cohesive energy.
> What is your goal?
>
>
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of fatima
> DFT <fatimadft5 at gmail.com>
> Sent: Friday, December 25, 2020 1:11 PM
> To: A Mailing list for WIEN2k users
> Subject: [Wien] does dftd3 not work with mBJ
>
> Dear Wien2k Users
> Merry Christmas!
>
> Could someone please confirm that dftd3 does not support  mBJ?
> I can run it with PBE but with mBJ it does not work.
>
> Thank you in advance
>
> Fatima
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