How to calculate the dipole correction for dipolar crystal
Posted: Mon Jan 31, 2011 2:03 am
Hi all vasp users,
I am trying to calculate the total energy of a dipolar crystal (neutral, triclinic structure, with a net dipole moment). However, it seems all of the IDIPOL=1-4 (1-3 for surface, 4 for isolated molecule) are not suitable for my system. Any suggestions to take into account of the dipole correction for dipolar crystal?
Thanks in advance!
Chen
I am trying to calculate the total energy of a dipolar crystal (neutral, triclinic structure, with a net dipole moment). However, it seems all of the IDIPOL=1-4 (1-3 for surface, 4 for isolated molecule) are not suitable for my system. Any suggestions to take into account of the dipole correction for dipolar crystal?
Thanks in advance!
Chen