On Sat, 2013-02-23 at 19:32 +0330, Mahmoud Payami Shabestari wrote: > Is it correct that I generate a pseudopotential for a "+1"-charged > atom, then if I use that pseudopotential in molecule "A", the global > molecule "A" becomes positively charged; while if I use it in molecule > "B", it will be charged?
no. The charge state of the ground state depends upon what the system likes. Tweaking the pseudopotentials shjould not change it. P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
