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Hi,
I wonder if anybody can help me out. I am trying to make an optimization of a proton, but I don’t know how to set up the charge of the molecule (+1) in the INCAR file.
Any clue will be appreciated,
Sergio.

set NELECT = 0.0000001 since setting it to zero will cause vasp to default to a neutral cell and set NELECT = 1. By the way, how does one optimize a single proton?