To investigate equilibrium structures, however, the ionic subsystem must also be allowed to relax into a minimum energy configuration.
Local minimum configurations can be easily obtained in a MD-like way by moving the nuclei over small distances along the directions of the forces, as discussed in the MD chapter above.
Clearly, the conjugate gradient method constitutes a more sophisticated scheme, which will locate the equilibrium positions of the ions more rapidly.
To investigate equilibrium structures, however, the ionic subsystem must also be allowed to relax into a minimum energy configuration.
Local minimum configurations can be easily obtained in a MD-like way by moving the nuclei over small distances along the directions of the forces, as discussed in the MD chapter above.
Clearly, the conjugate gradient method constitutes a more sophisticated scheme, which will locate the equilibrium positions of the ions more rapidly.