how calculate the partial charge of atoms in molecule adsorbed on asurface
Posted: Tue Jun 02, 2009 11:21 pm
Dear users VASP.
i calculated the total charge of a system (molecule adsorbed on surface) by using the command (LORBIT=11 in the incar file) i find the total charge for every atoms (all values were positive).
1- how VASP calculate theses total charge?
2- how can i get the partial charge for every atoms?
Thank you.
i calculated the total charge of a system (molecule adsorbed on surface) by using the command (LORBIT=11 in the incar file) i find the total charge for every atoms (all values were positive).
1- how VASP calculate theses total charge?
2- how can i get the partial charge for every atoms?
Thank you.