Please, use PBE pseudos with vdW functionals. It is difficult to generate a vdW pseudo.
Good luck, Peter El mié., 5 ago. 2020 22:00, D. Bennett <[email protected]> escribió: > 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/) >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
