Hello colleagues,
I need to know that how we can use VASP for charged systems for example adsorption of ions (anions and cations) on 2D surfaces? Is that enough to use NELECT according to the charged systems?
Thank you.
Hi,
Calculations on charged systems need special care, and more particularly for low-dimensional systems. A guidance can be found at Electrostatic corrections. Other useful information may also be found on the the pages listed at Electrostatics. Maybe relevant for you particular case, note that improvement regarding the treatment of charged low-dimensional systems should be available in the upcoming VASP release.