Re: [Wien] mBJ with DFT-D3
can we use dftd3 just for optimisation ???Le vendredi 3 janvier 2020 à
08:52:11 UTC+1, Tran, Fabien a écrit :
#yiv0710215781 #yiv0710215781 -- p
{margin-top:0px;margin-bottom:0px;}#yiv0710215781
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.
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 advanceLe mardi 31 décembre 2019 à 09:06:08 UTC+1, Tran, Fabien
a écrit :
#yiv0710215781 #yiv0710215781 -- -- p
{margin-top:0px;margin-bottom:0px;}#yiv0710215781
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 on behalf of Wien2k User
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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Re: [Wien] mBJ with DFT-D3
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. 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 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., 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 on behalf of Wien2k User 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 ? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 :
#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 on behalf of Wien2k User
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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Re: [Wien] mBJ with DFT-D3
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 on behalf of Wien2k User 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 ? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
