project Molecular Dynamics trajectory onto a set of phonons

[Satinelamp]

Background

After running MD of a supercell or a cluster, we'd like to know the excitation of different phonons, it would be helpful if Abacus could project the Molecular Dynamics (MD) trajectory and projects it onto a set of harmonic phonon modes obtained by Phonopy.

Describe the solution you'd like

I've seen some papers use the method called normal mode decomposition.

https://www.sciencedirect.com/science/article/abs/pii/S0008622315005230
https://wulixb.iphy.ac.cn/pdf-content/10.7498/aps.63.154704.pdf

Additional Context

No response

[dyzheng]

Maybe this tutorial documentation can help you:
ABACUS+Phonopy计算声子谱.pdf