Quasiharmonic Approximation: Use the same size of supercell for both the energy volume curve and the phonon calculation #119
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…the energy volume curve and the phonon calculation.
jan-janssen
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Super. One suggestion for adding a comment to explain the intent of the repetition to future maintainers.
I'm inferring that using the same interaction_range in both get_supercell_matrix and PhonopyWorkflow like this is guaranteeing the behaviour; ideally I'd like to see a test that this is the case, but it's straightforward enough that I can tolerate skipping that.
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Wait do I see it correctly that it's now hard coded? From my point of view it totally makes sense to use a small cell for the energy volume curve, so I would make it only optional |
Co-authored-by: Liam Huber <[email protected]>
This should be fine, as the energy is calculated at the same time as the forces, so it basically was a bug before. |
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