[CP2K:7063] DFT-D3 parameters for PBEsol

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Oct 16 11:39:32 CEST 2015


you can find the latest complete list of parametrized functionals
for D3 on the home page of Stefan Grimme:


there are also the values for PBEsol.

It has become the standard (although not optimal) case to use PBE 
pseudopotentials for all GGA functionals (and even hybrids).


Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Tobias Kraemer <161brun... at gmail.com>
Sent by: cp... at googlegroups.com
Date: 10/16/2015 11:31AM
Subject: [CP2K:7063] DFT-D3 parameters for PBEsol

Hi all,

I am doing a few test calculations with the PBEsol functional, and it appears that D3 parameters are not implemented for this functional (I am using version 2.7).I guess it might be an option to use the parameters from PBE, but I am not convinced this is a good idea. On a similar note, I am wondering about the specificationof the potentials in this case as well, since I don't find any for PBEsol. I have used the specific potentials for PBE, assuming that this might be a valid approximation.
The presence of Rhodium in my system seems to limit the choice of functional to PBE (which I am currently using), PADE and BLYP. So, more generally I am asking the question if there is a way to increase the selection. How dangerous is it to mix potentials and functionals. Perhaps using PBE with PBEsol is an option, the combination of BLYP with B3LYP has been suggested somewhere on this forum if I am not mistaken. 
This is something I have been wondering about for a while, since I would like to explore a few more functionals, but I seem to be somewhat limited in my choice. Closely interlinked is the question for the D3 parametrization. 
You suggestions are highly welcomed. 




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