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real(kind=dp) :: geom_energy_tol

The tolerance for finding convergence of the appropriate free energy per atom during a geometry optimisation. The difference between the maximum and minimum values of the free energy over geom_convergence_win iterations must be less than this value for the convergence criteria to have been met.

The default value of this parameter is $2\times 10^{-5}$ eV/atom.



Jonathan Yates 2004-04-16