[Wien] mBJ with DFT-D3

[Tran, Fabien]

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
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Subject: [Wien] mBJ with DFT-D3

dear wien2k users;

can we combine mBJ with DFT-D3 ?
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