Question on Grüneisen parameters in ALAMODE

[LiuHaoXuan0403]

Dear Dr. Tadano,

I hope this email finds you well.

I am currently using ALAMODE for lattice dynamics calculations, and I have a question regarding the Grüneisen parameters obtained from the code.

Specifically, I would like to clarify whether the Grüneisen parameters output by ALAMODE correspond to:

1.Volume Grüneisen parameters (i.e., defined with respect to isotropic volume change), or
2.Direction-dependent (strain) Grüneisen parameters associated with specific components of the strain tensor.

This point is important for my current work, as I aim to perform a mode-resolved decomposition of thermal expansion, where directional Grüneisen parameters are required for evaluating anisotropic contributions.

If the current implementation provides only volume Grüneisen parameters, I would also appreciate your advice on whether ALAMODE supports (or can be extended to compute) strain-dependent Grüneisen parameters.

Thank you very much for your time and for developing such a useful code.

Best regards,
Hao-xuan Liu

[ttadano]

Sorry for the late response. As described in the documentation, the Grüneisen parameters printed out by ALAMODE is the volume Grüneisen parameters.