I am calculating dipole moment of the charged system. A metal adsorbed on the surface of Phosphorene creates redistribution of charges and hence probably forms the dipole between the metal atom and phosphorene. Basically, dipole moment is induced by the adsorption of metal over it. I want to calculate the dipole moment using VASP.
I have used flags:
DIPOL = center of cell
LDIPOL =.TRUE.
IDIPOL = 3
After calculations, I looked for DIPOL MOMENT flag in the OUTCAR file. But I did not get the correct results.
Can anybody please tell me how to calculate it correctly?
The dipole moment of a charged system is ill-defined in a sense that it depends on where you place coordinate origin. In other words, it depends on the point with respect to which you calculate it.
In the case of periodic calculations everything gets even worse - the dipole moment is not well defined even for neutral supercell.
The simplest way to do what you want might be to calculate the DIFFERENCE between two dipole moments - one with metal absorbed and another one with metal far away from the surface. Then you possibly (I am not sure) get the correct change of dipole moment due to polarization.
If this does not work, look what is Berry phase in VASP manual.