How to change nuclear size in pseudopotential?
Posted: Mon Oct 10, 2016 2:19 pm
Dear developers:
When generating paw pseudopotential, there is a keyword named "nuclear_keyword" in the input file. We can choose "point-nucleus" or "finite-nucleus" for this keyword. If we choose "finite-nucleus", we will assume finite nucleus potential for r→0 (V(r)=-2Z erf(r/RR)/r) to solve atomic wave equation, where RR is a nuclear size parameter. I want to kown how can we change this parameter? In order to get different pseudopotential between different isotope. We know that different isotope has different nuclear radius.
When generating paw pseudopotential, there is a keyword named "nuclear_keyword" in the input file. We can choose "point-nucleus" or "finite-nucleus" for this keyword. If we choose "finite-nucleus", we will assume finite nucleus potential for r→0 (V(r)=-2Z erf(r/RR)/r) to solve atomic wave equation, where RR is a nuclear size parameter. I want to kown how can we change this parameter? In order to get different pseudopotential between different isotope. We know that different isotope has different nuclear radius.