Thermodynamical data conversion issue
I noticed that the thermodynamical data at workflow.thermodynamics
as produced by phonopy
does not match the data reported under run.calculation.thermodynamics
. This is probably some kind of a small unit conversion issue. E.g. temperatures differ by a magnitude of 1000, and the data at run.calculation.thermodynamics
seems to be the correct one. This conversion issue applies also for heat_capacity_c_v
and vibrational_free_energy_at_constant_volume
.
Can you @alvin take a look at some point, or just tell me if you want me to apply the fix.