Page 1 of 1
modelling +ve charged ions
Posted: Fri Mar 12, 2010 4:23 am
by TAT
Hi is it possible to take two +ve charged ions in a unit cell with large vacuum around? and how do I do that, because for neutral atoms normally we just give the position in POSCAR and Potentials are taken from POTCAR file. IN case of +ve charged ions Do we need to do any modification in INCAR/POTCAR and what?
modelling +ve charged ions
Posted: Tue Mar 16, 2010 3:57 pm
by admin
as vasp is not based on local basis functions, charges cannot be assigned to individual atoms at all, additional charges can only be given for the unit cell as a whole. The calculation will converge to its self-consistent equilibrium charge density, one can check a posteriori (by plotting the charge density difference between the charged and the neutral unit cell) where the additional charge has piled up.