DFT-D3 parameters for PBEsol

Tobias Kraemer 161brun... at gmail.com
Fri Oct 16 13:46:29 CEST 2015


Hello Juerg. 


as far as the dftd3.dat file is concerned, this one is left unchanged I 
assume? The parameters can then easily be set with the D3_SCALING keyword.

Also thanks for the clarification with regards to the choice of 
basis/potential. This certainly is helpful to know.


Tobias


Tobi



On Friday, October 16, 2015 at 10:31:39 AM UTC+1, Tobias Kraemer wrote:
>
> 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 
> specification
> of 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. 
>
>
> Thanks 
>
>
> Tobias  
>
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