[CP2K:7065] Re: DFT-D3 parameters for PBEsol

S Ling lingsa... at gmail.com
Sat Oct 17 19:14:51 CEST 2015


Yes, the dftd3.dat file is the same, and you can set the D3_SCALING
parameters manually in the input. Please use the correct scaling parameters
either corresponding to zero damping or to BJ-damping. Please note these
parameters listed on the D3 webpage are for calculations using very large
basis sets in which case the contribution from basis set superposition
errors (BSSEs) can be neglected. If you look at the Supporting Information
of the original paper on the D3 method, the authors have provided
additional scaling parameters for calculations using moderate basis sets
which are more likely to be affected by BSSE. You may try both set of
scaling parameters and see which gives better agreement in comparison with
experiment for your particular system.

SL


On 16 October 2015 at 12:46, Tobias Kraemer <161brun... at gmail.com>
wrote:

> 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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