ASE+ALAMODE for structure optimization

ASE
1

Dear ASE developers,

Is it possible to use anharmonic force constants calculated with ALAMODE to perform structure optimizations with ASE for different pressures and temperatures, on the self-consistent phonon approach?

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Perhaps! But you may need to write some extra code.

There are some calculators for the harmonic approximation (i.e. where a Hessian is available). The stuff in ase.calculators.harmonic is documented here: Harmonic calculator — ASE documentation

But I have more experience with the (undocumented?) ForceConstantsCalculator from the QMMM module (which is also used to test the Vibrations implementation.)

You may also like to look at the tools in hiphive, which plays nicely with ASE and includes its own self-consistent phonons system. https://hiphive.materialsmodeling.org/

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Thanks for the feedback!

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