Hi Danny, Have a look at this, https://forum.simuneatomistics.com/t/van-der-waals-functional-and-pseudo/276
Regards, Federico. -----Original Message----- From: siesta-l-requ...@uam.es <siesta-l-requ...@uam.es> On Behalf Of D. Bennett Sent: 05 August 2020 11:32 To: siesta-l@uam.es Subject: [SIESTA-L] Pseudos for vdW functional? Hi all, I wanted to try out the van der Waals in siesta (DRSLL/DF1 by Román-Pérez and Soler), but wasn't sure about what to use for the pseudopotentials. I've been using the PSML pseudos from pseudo-dojo for LDA, PBE, etc. Would it be ok to use those (PBE say) for the vdW functional, or should I generate my own? I checked the PRL by Román-Pérez and Soler but couldn't find any info about the pseudos. Any advice would be much appreciated Thanks, Danny Bennett
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
