Geometry optimization with periodicity?


would it be please possible to have geometry optimization with periodicity included ? Let say, optimization of crystal structures.

Right now, Avogadro heavily uses Open Babel for geometry optimization, which doesn’t (yet) have any periodic force fields.

I’m working on a new plugin system for geometry optimization, which will allow periodicity.
(e.g., you’ll be able to write a bit of Python glue to use other programs for energies, forces, etc. - and get the unit cell parameters).

Is there a particular program you’d use for optimization of periodic structures?

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Thanks for your reply. I like force fields for fast geometry optimizations, what is very suitable for teaching purposes. So, after Avogadro I would prefer MOPAC.

You might also want to check out xtb from the Grimme group. I haven’t evaluated the periodic capabilities, but it’s similar to DFTB so it’s also very fast.

Many of these codes can work through ASE, which will also be supported in Avogadro v2.

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