[Pw_forum] Pseudopotentials for non-local optimized vDW-DF functionals

[Vikan Manmathan]

Dear Developers and Experts,

I am interested in studying the adsorption of aromatic molecules on the
metal surfaces. From the literature, it is shown that the van der Waal's
interactions play a significant role in such systems and the optimized
versions of the vDW-DF functional best describe the structural and
electronic features. More details can be found on these reports, (J. Chem.
Phys. 140, 084704 (2014), J. Phys. Chem. C 2015, 119, 1886−1897 and J.
Phys. Chem. Lett. 2016, 7, 2228−2233).

My question is regarding the pseudopotentials.
Is it a proper way to do the calculations by taking the PBE pseudopotential
(available at the quantum Espresso website) and include the van der Waal's
interaction using input_dft flag?

Any help is highly appreciated.

Thanks in advance.


Regards,



*NANDHA KUMAR V.*
Research scholar,
IISER, PUNE.
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