[Bug]: Are there fixed-cell relaxation steps missing from `QHACalc`?

[Andrew-S-Rosen]

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Version

0.4.5

Which OS(es) are you using?

• MacOS
• Windows
• Linux

What happened?

matcalc/src/matcalc/_qha.py

Lines 276 to 283 in 7414db6

	for scale_factor in self.scale_factors:
	struct = self._scale_structure(structure, scale_factor)
	volumes.append(struct.volume)
	electronic_energies.append(run_pes_calc(struct, self.calculator).energy)
	thermal_properties = self._calculate_thermal_properties(struct)
	free_energies.append(thermal_properties["free_energy"])
	entropies.append(thermal_properties["entropy"])
	heat_capacities.append(thermal_properties["heat_capacity"])

In the QHACalc, the scale factors are applied but the phonon calculations are seemingly carried out on these scaled structures without further relaxation. Shouldn't there be a relaxation of the atomic positions (at fixed cell volume) for these scaled structures? Otherwise, wouldn't the phonons produce many imaginary modes?

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