Hi Roberto, Thank you! That's very helpful. I assumed the function was something along those lines, but I wasn't sure where 'B' came into it exactly. Thank you once again,
Mike On Nov 2, 2011, at 8:07 AM, R.C.Pasianot wrote: > > Hi Mike, > > In my opinion the info on grid generation is a little messy. In fact, > some time ago I needed it and ended up digging into the ATOM utility > sources in order to find out what was going on. > > In a nutshell, the radial grid is generated according to > > r_i = A * (exp((i-1)/B) - 1) > > evaluated up to r_i < r_max. > Note however, that the ATOM utility writes 1/B, *** not B ***, in > the first few lines of the pseudo (*.psf) file. > Thus, you can figure out by yourself what the effects of changing > A or B are. > > Best, > > Roberto > > > > On Tue, 1 Nov 2011, Michael Williams wrote: > >> 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 >>
