UT theoretical chemistry code forum

oh Many many thanks ! ^_^

[quote="zwmiracle"][quote="graeme"]It is now possible to get core charges from the VASP code. This is important for Bader calculations in which most or all of the valance electrons participate with bonding.

Getting the core charge density from a PAW calculation requires updating to the latest ...

[quote="graeme"]It is now possible to get core charges from the VASP code. This is important for Bader calculations in which most or all of the valance electrons participate with bonding.

Getting the core charge density from a PAW calculation requires updating to the latest version of the vasp code ...