opt
This option controls the geometry optimization details.
num_steps
| Value | An integer |
| Default | 1000 |
The maximum number of geometry optimization steps.
epsilon
| Value | A real number |
| Default | 1.E-5 |
The convergence condition. If the ratio of gradient norm to coordinate norm is less than epsilon, then the optimization is assumed to be converged.
fix
| Value | Atom range |
| Default | None |
Assign the atoms that are fixed during geometry optimization. For example:
opt
fix 2 5-9 23 26
end The atoms 2,5,6,7,8,9,23,26 will be fixed during geometry optimization.