[QE-users] Query Regarding optPBE-vdW Functional in QE

[Mitra, Aritra]

Dear QE Devs/Users,
I am a newbie to QE / DFT simulations in solids.
For my project, I need to implement the optPBE-vdW functional as it agrees well the experimental structures of ice and ionic hydrates.
I noticed that functionals such as optB88-vdW and optB86b-vdW are available through corresponding nametags in funct.f90, but I could not find a similar implementation for optPBE-vdW.
Since optPBE-vdW uses a specific PBE/RPBE exchange mixing (~94.5:5.5) with modified (\mu) and (\kappa) parameters for the GGA enhancement factor, I wanted to ask whether optPBE-vdW is already available in QE under another identifier, or if there is a recommended way to implement it within Quantum ESPRESSO.
Thank you for your time and assistance.
Best regards,
Aritra

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