Re: pseudopotentials for ions ( No.1 ) 
 Date: 2019/12/17 09:55
 Name: T. Ozaki
 Hi,
All pseudopotentials are ionized ones, which are obtained by a kind of unscreening procedure.
If the number of valence electrons to be included in a pseudopotential is N, the local part of the pseudopotential asymptotically approaches to N/r, where the electron charge is assumed to be positive. The nonlocal part is quite short ranged, and finite within the cutoff radius. This is the reason why the pseudopotentials can be transferable for a wide range of chemical environments, and does not largely depend on the choice of occupations for states during the pseudopotential generation.
So, a proper way for such a case you imagined is to introduce electron or hole doping to a system you are interested in as explained at http://www.openmxsquare.org/openmx_man3.9/node90.html
and consider a proper electrostatic treatment explained at http://www.openmxsquare.org/openmx_man3.9/node150.html http://www.openmxsquare.org/openmx_man3.9/node195.html
How a specific atom is positively or negatively ionized is a result in such calculations.
Regards,
TO

Re: pseudopotentials for ions ( No.2 ) 
 Date: 2019/12/17 16:35
 Name: Chen
 Dear Prof. Ozaki,
Many thanks for your response. It is helpful.
Best regards,
Chen

