[Wien] does dftd3 not work with mBJ

[Tran, Fabien]

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