[QE-users] Gau-PBE and DFT-D3

[Bidault, Xavier]

Hello,

Gau-PBE hybrid functional works with Grimme D2 correction, but not with D3. I got the message:
 program stopped due to: functional name unknown
must stop!

Actually, it is a limitation of the dft-d3 program (path-to-qe/dft-d3/core.f90), in order to define rs6, s18 and rs18 parameters. Many cases are available, meaning many functionals recognized, with a set of the above parameter for everyone, but not for Gau-PBE.

Is there a place where those values are available for Gau-PBE?

Thank you,
Xavier
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210128/7af1a914/attachment.html>