Separating DFT-D3

S. Ling lsl.m... at gmail.com
Thu Sep 22 15:21:33 CEST 2016


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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