Units

Units are, in principle, defined by the forcefield. k-ART, per se, is takes the forces and updates the positions accordingly.

However, most parameters provided initially for convergence to saddle points and minimization are optimized for energies in eV and displacements in Å. It is therefore simpler, but not essential, to use these units. At the moment, it only takes kcal2ev, but it is straightforward to expand this.

A command is provided to convert energy units to eV :

  # Converts the energy units provided by the force code into a desired value for ART
  setenv UNITS_CONVERSION      metal