Dipole Corrections

[yilmaz]

hi everbody.
anybody can please help me!
i have problem with the electronic convergence (SCF) when i want to use dipole corrections. i just defined IDIPOL=4, and LDIPOL=.TRUE. and it is not converging after 150 electronic steps. am i doing something worng? (supercell is repeated in three dimensions in this case, not slab or isolated molecule)

i am wondering when i HAVE TO use dipole corections (how important).
for example when i want to calculate the the energy difference of an dopant atom in the different sites in the latice do i need to use dipole corretions? my concern is that the charge state of the dopant atom is different in the different sites so the dipole moment could be different. i am not sure if that cause errors in the energy.
and also for the atom adsorbance on the surface how important is to use dipole corrections when the atom is ionized on the surface.

i am gratefull for any help. i already read the section 8.6 in the VASP manual but i am not still sure what is happening with dipole corrections.

[admin]

IDIPOL=4 ONLY should be used for isolated molecules.
if you keep charge neutrality for your 3D system (i.e. insert dopant atoms, not ions), there is no need to apply dipole corrections at all.