The minimize keyword
Jump to navigation Jump to search
- This keyword is used to minimize the energy of the system. Currently, only the steepest descent method has been implemented.
- This keyword is used as follows:
minimize sd force_tolerance maximal_number_of_steps
sdmeans using the steepest descent method.
force_toleranceis in units of eV/A. When the largest absolute force component among the [math]3N[/math] force components in the system is smaller than
force_tolerance, the energy minimization process will stop even though the number of steps (interations) performed is smaller than
maximal_number_of_stepsis the maximal number of steps (interations) to be performed for the energy minimization process.
- For example, the command
minimize sd 1.0e-6 10000
means that one wants to do an energy minimization using the steepest descent method, with a force tolerance of 1.0e-6 eV/A for maximally 10000 steps.
- If you have no idea how small
force_toleranceshould be, you can simply asign a negative number to it:
minimize sd -1 10000
In this case, the energy minimization process will definitely run 10000 steps.
- This keyword should occur after all the
- Currently, the simulation box is fixed during the energy minimization.