dipole3

dipole3 enables the calculation of the electronic polarization. The algorithm used here assumes a consistent definition of ionic charges and wannier function host sites.

Ionic part: The files IONS or ioncharge are used to define nominal ionic charges. In general, the polarization is calculated from the difference between the polarization term of the present system and the polarization term of a reference system which does not carry an electronic polarization.

Electronic part: The files proj.1/proj.2/proj define the wannier function host sites. The centers of the wannier functions are shifted away from these host sites, whereby dipoles are created. These dipole moments are added up to give the electronic contribution to the polarization.