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[singularitti]

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[Rainbowzzzzz]

Hi, how can I get the input01 file based on the phonon frequency file obtained from the qha calculation?

[chazeon]

Input01 is almost the same file as what you use for the QHA calculation

[Rainbowzzzzz]

Thank you very much for your response. I'm unsure how to sort the phonon mode frequencies as described in Appendix B, and also how to obtain the weights for different q points？

[chazeon]

You will need to get the eigenvectors first. I don't know which software you are using, phonopy and QE has their own option to enable eigenvector output. Then you need to write your own wrapper and use the sorting from https://github.com/MineralsCloud/cij/blob/dev/cij/misc/evec_sort.py
For many materials sorting or not will not change the final result much.