James, you are right about the reason SIESTA is complaining. I had the same problem long time ago, and I did not find any other solution but to replace H+ with H. Probably not that big a problem because Netcharge is not doing anything local anyhow, cfr Nick's comment. And if your graphene system is large enough, I doubt the impact to be large.
You might do a test with any other ion and see if the binding energy is very different using Netcharge 1 vs Netcharge 0. Good luck! Nicolas PS : Don't forget to include BSSE corrections... (search the mailing list if you don't know how to do that). On Wed, Jun 3, 2015 at 9:50 PM, Nick Papior Andersen <[email protected]> wrote: > NetCharge 1. does not yield an H+ plus graphene (I would be surprised), > rather it would more likely be graphene+1 plus H. > Be careful here... > > 2015-06-03 14:44 GMT+02:00 James Lawlor <[email protected]>: > >> 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 >> > > > > -- > Kind regards Nick >
