Sc

This type specifies the Sutton-Chen potential[12] with periodic boundary conditions (minimum image convention[26]). If no file named SCparams exists in the current directory the 12-6 potential for gold is used. Otherwise the Sutton-Chen parameters 24#24 and a are read from this file in order. If the keyword PRESSURE is set in the odata file then a constant pressure optimization is performed with the energy being minimized by golden section with respect to the cubic box size before taking another step. The cutoff is automatically changed in proportion to the change in box size. Otherwise the optimizations are performed at constant volume, with no relaxation of the unit cell. The bulk fcc nearest neighbour distance in the prevailing unit system is 16#16,as above. Subroutines used: escp, dscp.