"internal paramaters" I meant position of atoms in the unit cell.
From: Wien on behalf of djamel
slamnia
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
g 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
a écrit :
In principle yes, provided you use a proper functional for the
exchange-correlation energy (e.g.,
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
a écrit :
#yiv4644873207 #yiv4644873207 -- p
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In principle yes, provided you use a proper functional for the
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
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