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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131008/cacb8b1e/attachment.html
