[Wien] does dftd3 not work with mBJ

[Tran, Fabien]

Hi,


Do first a geometry optimization with a functional that is appropriate for that (PBE, PBEsol?, SCAN, ...).

Then, do the mBJ calculation at the optimized geometry.


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of fatima DFT <fatimadft5 at gmail.com>
Sent: Saturday, December 26, 2020 4:55 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] does dftd3 not work with mBJ

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<mailto: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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of fatima DFT <fatimadft5 at gmail.com<mailto: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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