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

[Adrian Hühn]

Dear Quantum ESPRESSO developers and users,

for some weeks now, I worked with PWSCF and really appreciate the 
project. There is no implementation if Grimme's DFT-D3(BJ) correction if 
I see this correctly. Instead there is the older - and for me 
insufficient performing - DFT-D2 correction. Are there any plans to 
implement Grimme's current vdW correction?

I was told that the D3 correction would be easy to implement for 
somebody who knows the code.
There is also some reference implementation (GPL) of the Grimme group 
itself (it was used by Daniel Forrer and Michelle 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