Provide a Geometry Optimization how-to
While the tutorial is OK, an additional Geometry optimization how-to would be nice.
It should include:
- What options are relevant for FIRE, Broyden and CG?
- What systems can we expect to work better with each of them?
- Clarification on how the constraints work.
- Clarifications on the Zmatrix format.
A few examples of these:
- Sections of the output to check (enth, Voigt, outcoor, outcell) and other relevant files (FORCE_STRESS, FAC, FA).
- Constraints cannot be used to enforce symmetry, one cannot fix all vector lengths or all angles at the same time.
- ZMatrix is the only way to add angle or bond constraints. Add that siesta does not output a resulting Zmatrix.
I don't think quenched MD should be included here; while it is a relaxation method, it is not a minimization per se.