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.t...@tuwien.ac.at> a écrit :
#yiv4644873207 #yiv4644873207 -- p
{margin-top:0px;margin-bottom:0px;}#yiv4644873207
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
From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Wien2k User
<wien2k.u...@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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