P6

This type specifies Girifalco's C$ _{60}$ intermolecular potential[41] with periodic boundary conditions (minimum image convention[53]). If keyword PRESSURE is specified in odata then a constant pressure type optimisation is performed, as described for SC, above. However, in this case the lattice constant optimisation is achieved by eigenvector-following. As for SC, the cutoff is changed in proportion to the box size. Four extra parameters must be specified in the odata file using the PARAMS keyword, as for SC. Subroutines used: latmin, c60p.



David Wales 2017-11-22