[Wien] mBJ with DFT-D3

[Tran, Fabien]

The same way as with GGA (but with -dftd3 of course):

run_lapw -min -dftd3 ...

By "internal paramaters" I meant position of atoms in the unit cell.



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From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of djamel slamnia <djamel4009 at yahoo.fr>
Sent: Wednesday, January 1, 2020 10:37 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] mBJ with DFT-D3

how to do optimize internal parameters, with DFT-D3 ??

thanks in advance
Le mardi 31 décembre 2019 à 09:06:08 UTC+1, Tran, Fabien <fabien.tran at tuwien.ac.at> a écrit :



In principle yes, provided you use a proper functional for the exchange-correlation energy (e.g., PBE). But, I don't think that it is necessary (and a good idea) to use mBJ and DFT-D3 simultaneously. mBJ is only for electronic structure, while DFT-D3 is only for geometry. Instead, do first the geometry optimization with DFT-D3 (combined with a standard GGA), and then use mBJ for band structure.

Furthermore, if you need to optimize internal parameters, then for sure it will not work if mBJ is used (the forces on the nuclei will be wrong).



FT



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From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Wien2k User <wien2k.user at gmail.com>
Sent: Tuesday, December 31, 2019 3:15 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] mBJ with DFT-D3

dear wien2k users;

can we combine mBJ with DFT-D3 ?
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