Dear Chris, I think you attempt to cheat the code and to overcome its naive protection against an attempt to calculate polarization on a metal system. What matters 12 or 13 silver atoms, a little bit metal is a metal, in the context given. Are you sure you are doing something reasonable even when "it performs the calculation!" ? Do you have a band gap in your silver-on-whatever system? The band gap is NEEDED for calculating the polarization, Berry phase or not.
Best regards Andrei Postnikov > Thanks Andrei, > > I was trying to use the silver system as a simple example. What I'm truly > interested in calculating is the polarization in a polymer-metal > nanocomposite; and what I've found is that with a matrix of 400 atoms and > a > metal (i.e. silver) inclusion with an odd number of atoms (I tried with > 13) > then SIESTA won't do the polarization calculation: odd total number of > electrons. But if the inclusion is only 12 atoms, it performs the > calculation! I also tried giving the system a single positive charge but > to > no avail. > > Chris Rowan > M.Sc. Candidate > University of Victoria > Canada
