next up previous
Next: Pl Up: Specification of Potentials Previous: Ms

P6

This type specifies Girifalco's C60 intermolecular potential[16] with periodic boundary conditions (minimum image convention[26]). If keyword PRESSURE is specified in odata then a constant pressure type optimization is performed, as described for SC, above. However, in this case the lattice constant optimization 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
10/20/1999