[Pw_forum] Describing PBE.UPF with VdW-DF2?

[Rohling, R.]

L.S.


I would like to perform AIMD runs using the CP-method with Van der Waals corrections: the VdW-DF2 hybrid functional.
The "pbe-van_ak.UPF" atomic potential files are used in this case.
The exchange and the correlation functions are identical. However, the exchange gradient correction for example of VdW-DF2 is different from the one used in the pseudopotentials.

My question is if it is safe to use the VdW-DF2 hybrid functional for pseudopotentials generated with PBE?

PBE: SLA + PW + PBX + PBC
VdW-DF2: SLA +PW + RW86 + VDW2


Sincerely Yours,
--------------------
Roderigh
TU/e

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