Hello, Could it be a solution to generate a pseudo for the charged H?
Regards, Camps On Wed, Jun 3, 2015 at 10:13 AM, Nicolas Leconte <[email protected]> wrote: > 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 >> > >
