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

[Adrian Hühn]

OK, that is precisely true. Are there any plans to implement it or does 
it mean "you need it, the do it"?
Actually I am using VASP with D3, but I am stuck and would like to 
switch to QE. So I would need it for a migration.


Am 02.06.2015 um 15:22 schrieb Paolo Giannozzi:
> On Fri, May 29, 2015 at 6:10 PM, Adrian Hühn <adrian.huehn at uni-bonn.de 
> <mailto: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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