GeometryOptimisation (Module)
Run an energy minimisation in order to optimise geometry
Overview
The GeometryOptimisaion module performs an energy-guided geometry optimisation on the target configuration.
Options
Targets
| Keyword | Arguments | Default | Description |
|---|---|---|---|
Configuration |
Configuration |
– | Required Target configuration on which to operate. |
Control
| Keyword | Arguments | Default | Description |
|---|---|---|---|
MaxCycles |
int |
1000 |
Maximum number of minimisation cycles to perform |
StepSize |
double |
1.0e-5 |
Initial step size to employ |
Tolerance |
double |
1.0e-4 |
Tolerance controlling convergence of algorithm |