On Thu, May 14, 2015 at 9:06 AM, Leong Jun Xing <[email protected]> wrote: > To whom it may concern > > My name is Leong. Currently I am using Quantum Espresso to calculate proton > diffusion through graphene. > > 1. I would like to know how to generate a proton in the scf input file?
just remove an electron. whether you do get an isolated proton or something else as a consequence depends on quantum mechanics. > 2. Besides, if there is a proton in the system (with positive 1 charge), is > that it is compulsory to create jellium background to neutral the system > since the system is periodic? you cannot avoid it. in fact, this is not created, but rather having a non-neutral system would make the lattice sum that is used when computing the electrostatic interactions diverge. since this divergence is due to a single term that has no positional dependence, it is just ignored and _that_ will have the same effect as having a homogeneous background charge. > Wish to receive your reply soon. > > > Thank you. > > > Best regards > Leong > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer [email protected] http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy. _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
