Tosi-Fumi

Keyword TOSI specifies a Born-Mayer potential of the form

$\displaystyle E = \sum_{i<j}\left[ {q_i q_j\over r_{ij}} + A_{ij}\exp(-r_{ij}/\rho) \right]. $

The sum runs over all ions. Tosi-Fumi[#!tosif64!#] parameters in atomic units should be entered after the Tosi keyword in the order $ A_{++}$, $ A_{--}$, $ A_{+-}$, $ \rho$. The ions are specified in file coords using PL and MI for plus and minus, respectively, and can be in any order. There need not be equal numbers of positive and negative ions. Note that the Welch potential has been fitted to include ion polarizabilities and is described below.



David Wales 2017-09-21