[Q-e-developers] DFT-D3 correction in PWSCF

[Paolo Giannozzi]

On Fri, May 29, 2015 at 6:10 PM, Adrian Hühn <adrian.huehn at uni-bonn.de>
wrote:"


> I was told that the D3 correction would be easy to implement for
> somebody who knows the code.
>

it is needed to know "the code": it is sufficient to know a few variables
describing atoms, atomic positions, lattice parameters, and to have a vague
idea of how parallelization works

Paolo


> There is also some reference implementation (GPL) of the Grimme group
> itself (it was used by Daniel Forrer and Michele Pavone to code the
> DFT-D2 before).
>
> http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=getd3&lang=english
>
> Regards,
> Adrian Hühn
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