Separating DFT-D3

Ondrej Marsalek ondrej.... at gmail.com
Wed Sep 21 23:29:55 UTC 2016


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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