Point charge
Posted: Tue Jul 30, 2013 1:29 am
Hi,
I am wondering if anyone may know if it is possible to place a point charge in a periodic VASP calculation. I would like to replace a H-atom with a cationic point charge. I know this is possible in molecular codes but, of course, we cannot specify charge locality here. Maybe there is a way to create a POTCAR for a point charge...
Thanks a lot
I am wondering if anyone may know if it is possible to place a point charge in a periodic VASP calculation. I would like to replace a H-atom with a cationic point charge. I know this is possible in molecular codes but, of course, we cannot specify charge locality here. Maybe there is a way to create a POTCAR for a point charge...
Thanks a lot