[CP2K:8182] Re: Separating DFT-D3

[Holger Kruse]

The dftd3 program from Grimme (check his homepage) should be helpful here.
I think you would need to prepare a VASP coordinate input for the periodic
code.
Or change the Fortran code for another format.


On Thu, Sep 22, 2016 at 3:21 PM, S. Ling <lsl.m... at gmail.com> wrote:

> Maybe a separate DFT single point calculation without D3 correction, and
> then you subtract the DFT numbers from the DFT+D3 numbers? The energy due
> to the D3 correction is printed out in the DFT+D3 calculation.
>
> SL
>
>
> On Thursday, September 22, 2016 at 12:29:57 AM UTC+1, Ondřej Maršálek
> wrote:
>>
>> Dear all,
>>
>> I would like to get the forces, stress, and energy from the DFT-D3
>> dispersion correction separately, in the normal output files of CP2K.
>> I know this is already possible with the verbose output from the DFT-D
>> code, but that is not useful for me in this particular case. Is that
>> possible? My attempts to disable the electronic part of the
>> calculation in Quickstep have so far not been successful.
>>
>> Thank you,
>> Ondrej
>>
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