dipole correction
Posted: Thu Dec 17, 2009 9:38 pm
I am doing a structural relaxation of Pb13Te14 clusters with supercell, where the system has extra electrons. I have done two different calculations, with and without dipole correction. Two calculations give quite different structure; one gives symmetric one and another shows broken symmetry. I dont know which one is reliable. Is there anyone to give some advice? Thank you.