Hi everyone, I've been using SIESTA 3.0b-rev367 (or I guess it's called siesta-trunk-367 on the website), and I was wondering if anyone has any suggestions for (rationally) choosing values for the radial grid parameters, specifically when using one of the VdW functionals. The systems that I'm interested in are molecular crystals. The reason I ask is that I saw in the release notes of SIESTA 3.1 that the 'Reparameterize.Pseudos' option has new default settings.
I read the manual, but I don't quite understand the effect that 'New.A.Parameter', 'New.B.Parameter', and 'Rmax.Radial.Grid' each specifically have on the fineness of the radial grid. Thanks very much for any help you can offer, and I apologize if I'm missing something obvious. Mike
