J. George
J. George
Thermal expansion from DFT (PBEsol) with 4 frames and 15 Angstrom unit cells (fit only in the +-5% region): (I still need to set better defaults)
@tpurcell90 this one would be nearly ready. If you have time, you could have a look here.
@tpurcell90 i have stopped working on it for now. Tests have been passing and I am waiting for further feedback from @utf . But you might want to use your...
Ah, I see! @tpurcell90
@tpurcell90 to add, i don't rely on the full eos workflow as it would be too hard to modify. Therefore, I would not expect many conflicts.
@utf I would be really happy if this could be merged. I would like to show this in an upcoming presentation (~2 weeks).
If you want to do it, you are surely invited to do so. I am happy to check.
Outsider view: i do like the idea of Grüneisen parameters as well. Reference data is also much cheaper as for thermal conductivity. 😃
Actually, I am wondering one more thing: Could we have mean/max phonon frequencies as well as part of the benchmark (like we did in the mace-mp-0 paper)? While I assume...
Ah, that's very true! Maybe also possible to include "min" or at least dynamic stability!