ABINIT Discussion Forums

Now I need to calculate the ground state of electrons about some materials, especially the potentials. Abinit output files about potentials are like _POT, _VXC, Hartree. _POT includes local pseudopotentials, exchange correlation potentials and Hartree potentials. I know the local pseudopotentials external of the ionic core is close realistic, but in the core region is not. I wonder how to get(calculate) the realistic ionic potentials substitute local pseudopotential. Thank you for helping me.

you might use the PAW formalism, do a PAW calculation of the ground state, and use the pawprtden keyword to output the potentials including PAW projections, this data will be more accurate near the ions than the norm-conserving pseudpotential data are.