intermolecular potential[19]
with periodic boundary conditions (minimum image convention[29]). 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.