Hi, I'm trying to do calculate the binding energy of H+ with graphene, so this involves finding the total energies of 3 systems - H+ isolated, graphene isolated, and the combined system.
My current method is to use "NetCharge 1.0" in the input files of the isolated H+ and the combined systems, which should in theory remove an electron from the system. The problem is this returns errors for the H+ as the system is essentially a proton and I think this is causing SIESTA to get confused. Could anyone suggest a possible solution, or perhaps a different method? Cheers, James -- James Lawlor Theory & Modelling Group School of Physics Trinity College Dublin, Ireland
